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 2024.09.29 02:57:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 4 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 39 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 45 2.77 48 2.77 40 2.77 34 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.76 52 2.76 50 2.77 33 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.12 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.414 0.328- 69 0.96 71 1.58 66 1.68 66 0.454 0.568 0.300- 69 1.00 65 1.68 62 2.12 49 2.76 67 0.246 0.508 0.329- 70 0.98 68 1.54 68 0.104 0.642 0.329- 70 0.97 67 1.54 69 0.450 0.502 0.323- 65 0.96 66 1.00 70 0.151 0.547 0.318- 68 0.97 67 0.98 71 0.599 0.344 0.376- 65 1.58 72 0.341 0.470 0.395- 73 0.476 0.459 0.398- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660821300 0.663030990 0.000677360 0.411053800 0.913038900 0.000550640 0.410981810 0.663107070 0.000644350 0.160796320 0.913098140 0.000889240 0.910812090 0.412917850 0.000715000 0.911144690 0.162719470 0.001045560 0.661054420 0.412896860 0.000759000 0.161004170 0.163031730 0.000739010 0.910864010 0.913021660 0.001058140 0.910588840 0.663182820 0.000565240 0.660801120 0.912971110 0.000780950 0.160832360 0.663072050 0.000545360 0.661038650 0.162723710 0.000909430 0.411140270 0.412808110 0.000687040 0.411067090 0.162806200 0.000883430 0.160976070 0.412851980 0.000559090 0.744417750 0.745844290 0.079768330 0.744740500 0.495525030 0.079741490 0.494486490 0.746156990 0.079635940 0.994469790 0.495801200 0.079436450 0.494613330 0.995757810 0.079968600 0.244797140 0.245992410 0.079836910 0.244624600 0.996271730 0.079665680 0.995026750 0.245617840 0.079932660 0.494619400 0.495800660 0.079541630 0.244352310 0.745866450 0.079606210 0.244532600 0.495675480 0.079399710 0.994578910 0.745633020 0.079728100 0.744926030 0.245365500 0.079894160 0.744436920 0.995751790 0.080068530 0.494622480 0.245702490 0.079905680 0.994909810 0.995196610 0.080337220 0.328374840 0.328381150 0.157401780 0.077852380 0.578370830 0.156731750 0.077986680 0.328378690 0.157464470 0.827943010 0.578150730 0.157244710 0.578114820 0.078788800 0.157866400 0.577985150 0.828772760 0.157652310 0.327871540 0.079034110 0.157706100 0.827736150 0.829238600 0.157524140 0.578721510 0.578384270 0.157093040 0.579107930 0.328249560 0.157307700 0.328189030 0.578612410 0.156758550 0.828832530 0.327703490 0.157582120 0.327272010 0.830311950 0.156976620 0.077989820 0.078663530 0.157846670 0.078324350 0.828201120 0.157938480 0.828373420 0.078389870 0.157990310 0.412420020 0.410289240 0.235434180 0.411675960 0.160837520 0.236985570 0.160352370 0.410535260 0.235522370 0.661798560 0.161282520 0.237094700 0.161370380 0.661399520 0.235585870 0.910984500 0.911750570 0.237213410 0.909422740 0.662371870 0.235499760 0.661123350 0.911892380 0.237024390 0.161247570 0.160983160 0.236982090 0.910826260 0.411406470 0.236709070 0.911431600 0.161311790 0.237215510 0.662650030 0.411025510 0.236386780 0.411336410 0.912133250 0.236810660 0.411625630 0.664088120 0.234524740 0.161503700 0.912083350 0.236962310 0.661421680 0.661850830 0.236698600 0.533270100 0.414208840 0.327793880 0.454483460 0.567834190 0.300060000 0.246205040 0.507831940 0.329415670 0.103871420 0.642458040 0.328854190 0.449846520 0.502381440 0.322902150 0.151204990 0.547110410 0.317814990 0.598972400 0.343881450 0.375578090 0.341003810 0.469670490 0.395009400 0.476308650 0.458831450 0.398141740 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66082130 0.66303099 0.00067736 0.41105380 0.91303890 0.00055064 0.41098181 0.66310707 0.00064435 0.16079632 0.91309814 0.00088924 0.91081209 0.41291785 0.00071500 0.91114469 0.16271947 0.00104556 0.66105442 0.41289686 0.00075900 0.16100417 0.16303173 0.00073901 0.91086401 0.91302166 0.00105814 0.91058884 0.66318282 0.00056524 0.66080112 0.91297111 0.00078095 0.16083236 0.66307205 0.00054536 0.66103865 0.16272371 0.00090943 0.41114027 0.41280811 0.00068704 0.41106709 0.16280620 0.00088343 0.16097607 0.41285198 0.00055909 0.74441775 0.74584429 0.07976833 0.74474050 0.49552503 0.07974149 0.49448649 0.74615699 0.07963594 0.99446979 0.49580120 0.07943645 0.49461333 0.99575781 0.07996860 0.24479714 0.24599241 0.07983691 0.24462460 0.99627173 0.07966568 0.99502675 0.24561784 0.07993266 0.49461940 0.49580066 0.07954163 0.24435231 0.74586645 0.07960621 0.24453260 0.49567548 0.07939971 0.99457891 0.74563302 0.07972810 0.74492603 0.24536550 0.07989416 0.74443692 0.99575179 0.08006853 0.49462248 0.24570249 0.07990568 0.99490981 0.99519661 0.08033722 0.32837484 0.32838115 0.15740178 0.07785238 0.57837083 0.15673175 0.07798668 0.32837869 0.15746447 0.82794301 0.57815073 0.15724471 0.57811482 0.07878880 0.15786640 0.57798515 0.82877276 0.15765231 0.32787154 0.07903411 0.15770610 0.82773615 0.82923860 0.15752414 0.57872151 0.57838427 0.15709304 0.57910793 0.32824956 0.15730770 0.32818903 0.57861241 0.15675855 0.82883253 0.32770349 0.15758212 0.32727201 0.83031195 0.15697662 0.07798982 0.07866353 0.15784667 0.07832435 0.82820112 0.15793848 0.82837342 0.07838987 0.15799031 0.41242002 0.41028924 0.23543418 0.41167596 0.16083752 0.23698557 0.16035237 0.41053526 0.23552237 0.66179856 0.16128252 0.23709470 0.16137038 0.66139952 0.23558587 0.91098450 0.91175057 0.23721341 0.90942274 0.66237187 0.23549976 0.66112335 0.91189238 0.23702439 0.16124757 0.16098316 0.23698209 0.91082626 0.41140647 0.23670907 0.91143160 0.16131179 0.23721551 0.66265003 0.41102551 0.23638678 0.41133641 0.91213325 0.23681066 0.41162563 0.66408812 0.23452474 0.16150370 0.91208335 0.23696231 0.66142168 0.66185083 0.23669860 0.53327010 0.41420884 0.32779388 0.45448346 0.56783419 0.30006000 0.24620504 0.50783194 0.32941567 0.10387142 0.64245804 0.32885419 0.44984652 0.50238144 0.32290215 0.15120499 0.54711041 0.31781499 0.59897240 0.34388145 0.37557809 0.34100381 0.46967049 0.39500940 0.47630865 0.45883145 0.39814174 position of ions in cartesian coordinates (Angst): 11.00193759 6.36611617 0.01967894 9.61869669 8.76657621 0.01599742 8.23241415 6.36684666 0.01871992 6.84444568 8.76714501 0.02583457 12.38707076 3.96464576 0.02077247 11.00379626 1.56235691 0.03037604 9.61791634 3.96444422 0.02205078 2.68879508 1.56535509 0.02147002 15.15994644 8.76641068 0.03074152 13.77192675 6.36757397 0.01642159 12.38724421 8.76592533 0.02268848 5.45883833 6.36651041 0.01584402 8.23091936 1.56239762 0.02642114 6.84665142 3.96359209 0.01996017 5.45996720 1.56318965 0.02566577 4.07334939 3.96401331 0.01624291 12.38783431 7.16125108 2.31746239 11.00378052 4.75780160 2.31668262 9.61860511 7.16425348 2.31361614 13.77403487 4.76045326 2.30782047 11.00366083 9.56080484 2.32328071 4.07768759 2.36190507 2.31945480 8.23490992 9.56573926 2.31448016 12.39333109 2.35830863 2.32223657 8.23224108 4.76044807 2.31087621 6.84378213 7.16146385 2.31275241 5.45886006 4.75924615 2.30675309 15.16017466 7.15922257 2.31629361 9.61909083 2.35588577 2.32111805 13.77339637 9.56074704 2.32618392 6.84586874 2.35912140 2.32145274 16.54728639 9.55541646 2.33399001 5.46102290 3.15296356 4.57290136 4.06931077 5.55324857 4.55343537 2.68498102 3.15293994 4.57472266 12.38426971 5.55113527 4.56833810 6.84626233 0.75649353 4.58639969 11.00232264 7.95749181 4.58017986 4.07320022 0.75884888 4.58174259 13.77386911 7.96196459 4.57645622 9.62247073 5.55337761 4.56393172 8.24014588 3.15170009 4.57016811 6.84610711 5.55556810 4.55421398 11.00579018 3.14645698 4.57814067 8.23122380 7.97227039 4.56054944 1.30073254 0.75529075 4.58582649 5.45946496 7.95200318 4.58849379 9.61864270 0.75266319 4.58999958 6.84687665 3.93940706 6.83993080 5.45580440 1.54428730 6.88500242 4.05359187 3.94176923 6.84249293 8.23135524 1.54855998 6.88817291 5.45553172 6.35045155 6.84433776 15.15423607 8.75420627 6.89162172 13.75450285 6.35978761 6.84183605 12.38483686 8.75556786 6.88613023 2.68013749 1.54568567 6.88490132 12.37884960 3.95013419 6.87696943 10.99917380 1.54884102 6.89168273 9.62523297 3.94647639 6.86760612 9.61680953 8.75788058 6.87992086 8.24499052 6.37626624 6.81350937 6.84666289 8.75740147 6.88432666 11.00205179 6.35478482 6.87666525 8.20845738 3.97704125 9.52320285 8.18657218 5.45208063 8.71746674 5.54479095 4.87596685 9.57031976 4.71304542 6.16858424 9.55400742 7.77232890 4.82363367 9.38108630 4.70927320 5.25310051 9.23329203 8.54703584 3.30179025 10.91144941 6.38426928 4.50955830 11.47597583 7.82429471 4.40548686 11.56697786 -------------------------------------------------------------------------------------------------------- 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 4614 (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 : 9000 total energy-change (2. order) : 0.4229104E+04 (-0.2538860E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14419.290289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739246 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403944.69672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05716831 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00164195 eigenvalues EBANDS = 2469.12559121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.10357896 eV energy without entropy = 4229.10193701 energy(sigma->0) = 4229.10303164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4331819E+04 (-0.3930903E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14419.290289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739246 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403944.69672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05716831 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00278603 eigenvalues EBANDS = -1862.69433889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.71520705 eV energy without entropy = -102.71799309 energy(sigma->0) = -102.71613573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3239914E+03 (-0.3027299E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14419.290289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739246 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403944.69672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05716831 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00994105 eigenvalues EBANDS = -2186.69291805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70663120 eV energy without entropy = -426.71657225 energy(sigma->0) = -426.70994489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8539522E+01 (-0.8438772E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14419.290289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739246 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403944.69672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05716831 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01051620 eigenvalues EBANDS = -2195.23301534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24615334 eV energy without entropy = -435.25666954 energy(sigma->0) = -435.24965874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2870272E+00 (-0.2863083E+00) number of electron 674.0000010 magnetization 69.8678359 augmentation part 188.3175585 magnetization 53.6533576 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14419.290289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99506E+01 rms(broyden)= 0.99502E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739246 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403944.69672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05716831 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01052990 eigenvalues EBANDS = -2195.52005620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53318050 eV energy without entropy = -435.54371040 energy(sigma->0) = -435.53669046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.4662250E+02 (-0.1124837E+02) number of electron 674.0000010 magnetization 67.2583351 augmentation part 199.4479925 magnetization 50.4191380 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.882341 electrons x Angstroem Tr[quadrupol] -14406.172308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022776 eV added-field ion interaction 10.103590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73455E+01 rms(broyden)= 0.73450E+01 rms(prec ) = 0.79336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73311722 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403104.34371230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.79540016 PAW double counting = 52066.80360764 -50358.81104179 entropy T*S EENTRO = 0.00520135 eigenvalues EBANDS = -2914.19984240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91068403 eV energy without entropy = -388.91588539 energy(sigma->0) = -388.91241782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.4405091E+03 (-0.4749764E+02) number of electron 674.0000009 magnetization 65.7949538 augmentation part 181.3575097 magnetization 46.5011322 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.676322 electrons x Angstroem Tr[quadrupol] -14425.237515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.304001 eV added-field ion interaction -76.449805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15669E+02 rms(broyden)= 0.15669E+02 rms(prec ) = 0.20959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5793 1.0312 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.89849819 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403877.06753948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12340593 PAW double counting = 55807.15157285 -54130.65239222 entropy T*S EENTRO = 0.00030375 eigenvalues EBANDS = -2454.98024390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.41980882 eV energy without entropy = -829.42011257 energy(sigma->0) = -829.41991007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.3327348E+03 (-0.1030672E+02) number of electron 674.0000010 magnetization 62.8947213 augmentation part 195.3554278 magnetization 51.3533258 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.311129 electrons x Angstroem Tr[quadrupol] -14421.416766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050291 eV added-field ion interaction 30.661246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91697E+01 rms(broyden)= 0.91694E+01 rms(prec ) = 0.10221E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 1.3530 0.3084 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.26325843 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403701.91396230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82402005 PAW double counting = 57758.31900076 -56105.69428315 entropy T*S EENTRO = -0.00288998 eigenvalues EBANDS = -2381.58670521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.68497533 eV energy without entropy = -496.68208535 energy(sigma->0) = -496.68401201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.4858554E+02 (-0.6556164E+01) number of electron 674.0000009 magnetization 60.3634655 augmentation part 198.5304489 magnetization 48.4068959 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.381895 electrons x Angstroem Tr[quadrupol] -14402.856532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055867 eV added-field ion interaction -40.562260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69819E+01 rms(broyden)= 0.69816E+01 rms(prec ) = 0.97527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 1.6785 0.6508 0.3643 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.03417668 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403104.24473462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.88132882 PAW double counting = 60548.51930829 -58925.90778652 entropy T*S EENTRO = 0.00009922 eigenvalues EBANDS = -2834.48840935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.09943141 eV energy without entropy = -448.09953063 energy(sigma->0) = -448.09946448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.7497443E+02 (-0.3804752E+01) number of electron 674.0000010 magnetization 58.2869564 augmentation part 199.5722193 magnetization 42.7229842 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.969454 electrons x Angstroem Tr[quadrupol] -14434.458904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113474 eV added-field ion interaction -69.560894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24119E+01 rms(broyden)= 0.24117E+01 rms(prec ) = 0.30619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7053 1.7451 0.6659 0.6659 0.3299 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.97793635 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403850.12905138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.97168170 PAW double counting = 60914.64421004 -59286.59297750 entropy T*S EENTRO = -0.01333409 eigenvalues EBANDS = -1993.09005449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.12500329 eV energy without entropy = -373.11166920 energy(sigma->0) = -373.12055859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.2703780E+00 (-0.1686765E+01) number of electron 674.0000010 magnetization 56.7147929 augmentation part 201.1203427 magnetization 40.2396527 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.759931 electrons x Angstroem Tr[quadrupol] -14431.676368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016895 eV added-field ion interaction -26.840687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32952E+01 rms(broyden)= 0.32948E+01 rms(prec ) = 0.38162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.0834 0.6851 0.5044 0.5044 0.1197 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.79472170 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403705.26882745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.55339577 PAW double counting = 61466.18245969 -59842.58833226 entropy T*S EENTRO = -0.01558673 eigenvalues EBANDS = -2176.15979812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.39538134 eV energy without entropy = -373.37979461 energy(sigma->0) = -373.39018576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.8631453E+00 (-0.4495442E+00) number of electron 674.0000010 magnetization 55.4150534 augmentation part 201.2221374 magnetization 37.7583811 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.123385 electrons x Angstroem Tr[quadrupol] -14430.530025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction -5.830476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24831E+01 rms(broyden)= 0.24830E+01 rms(prec ) = 0.32143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6589 2.1517 0.6771 0.5118 0.5118 0.1196 0.3202 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82138194 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403680.25598454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99364053 PAW double counting = 62097.31963838 -60479.54803864 entropy T*S EENTRO = 0.00231798 eigenvalues EBANDS = -2214.97177776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.53223604 eV energy without entropy = -372.53455402 energy(sigma->0) = -372.53300870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.1477681E+01 (-0.2978797E+00) number of electron 674.0000010 magnetization 54.0211417 augmentation part 200.9630313 magnetization 38.4016508 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.013097 electrons x Angstroem Tr[quadrupol] -14426.616245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.540743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15021E+01 rms(broyden)= 0.15020E+01 rms(prec ) = 0.16153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 2.1016 0.6338 0.6338 0.6197 0.6197 0.1196 0.2951 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11155532 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403613.09257172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.41386196 PAW double counting = 62424.09967208 -60809.46020527 entropy T*S EENTRO = -0.00985686 eigenvalues EBANDS = -2282.17895851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.00991693 eV energy without entropy = -374.00006007 energy(sigma->0) = -374.00663131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.4621028E+01 (-0.1564679E+00) number of electron 674.0000010 magnetization 52.8722436 augmentation part 200.8158265 magnetization 37.1852938 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.020774 electrons x Angstroem Tr[quadrupol] -14422.732095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.671748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15029E+01 rms(broyden)= 0.15029E+01 rms(prec ) = 0.17086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6485 2.0177 0.8615 0.8615 0.5462 0.5462 0.1196 0.3092 0.3092 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32403909 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403548.21511830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22568045 PAW double counting = 62344.85189941 -60728.45971401 entropy T*S EENTRO = -0.00373804 eigenvalues EBANDS = -2351.46057917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.63094450 eV energy without entropy = -378.62720646 energy(sigma->0) = -378.62969849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.2176216E+01 (-0.8032067E-01) number of electron 674.0000010 magnetization 50.7694248 augmentation part 200.7414932 magnetization 34.9754902 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.022164 electrons x Angstroem Tr[quadrupol] -14421.744383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.518324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13232E+01 rms(broyden)= 0.13232E+01 rms(prec ) = 0.15812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 1.9722 1.1302 1.1302 0.5124 0.5124 0.1196 0.4593 0.3881 0.3131 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17061346 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403532.27244916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.82695187 PAW double counting = 62213.36246796 -60594.44458081 entropy T*S EENTRO = -0.00802432 eigenvalues EBANDS = -2370.54872508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.80716001 eV energy without entropy = -380.79913569 energy(sigma->0) = -380.80448523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.5819722E+01 (-0.1667392E+00) number of electron 674.0000010 magnetization 47.6060965 augmentation part 200.5048207 magnetization 32.2902523 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.130171 electrons x Angstroem Tr[quadrupol] -14420.773819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction 1.490578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13320E+01 rms(broyden)= 0.13319E+01 rms(prec ) = 0.15693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.0305 1.3543 1.3543 0.5440 0.5440 0.6597 0.1196 0.3839 0.2841 0.2841 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14238546 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403530.70271893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92282700 PAW double counting = 62213.96883680 -60593.42722906 entropy T*S EENTRO = -0.01148392 eigenvalues EBANDS = -2376.62608579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.62688237 eV energy without entropy = -386.61539845 energy(sigma->0) = -386.62305439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.4722838E+01 (-0.1914838E+00) number of electron 674.0000010 magnetization 45.7543667 augmentation part 200.2821167 magnetization 30.8651240 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.302436 electrons x Angstroem Tr[quadrupol] -14419.969463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002676 eV added-field ion interaction 1.658449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94560E+00 rms(broyden)= 0.94558E+00 rms(prec ) = 0.11059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.0836 1.8041 1.1662 0.7508 0.5696 0.5696 0.4825 0.1196 0.3165 0.3165 0.2830 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30807639 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403529.47012495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43960545 PAW double counting = 62292.89682135 -60671.67382666 entropy T*S EENTRO = -0.01077987 eigenvalues EBANDS = -2379.94607806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.34972027 eV energy without entropy = -391.33894040 energy(sigma->0) = -391.34612698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.2735955E+01 (-0.5948324E-01) number of electron 674.0000010 magnetization 44.1889451 augmentation part 200.2795165 magnetization 29.9263569 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.307093 electrons x Angstroem Tr[quadrupol] -14419.527911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002759 eV added-field ion interaction 10.846488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89172E+00 rms(broyden)= 0.89172E+00 rms(prec ) = 0.10486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 2.1216 1.9959 0.9022 0.9022 0.5899 0.5899 0.4304 0.4035 0.4035 0.1196 0.3057 0.2420 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.49603298 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403516.25915482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.37274707 PAW double counting = 62264.53717791 -60643.06574414 entropy T*S EENTRO = -0.01430364 eigenvalues EBANDS = -2403.25901655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.08567510 eV energy without entropy = -394.07137147 energy(sigma->0) = -394.08090723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.1865236E+01 (-0.3441865E-01) number of electron 674.0000010 magnetization 41.8190828 augmentation part 200.3095479 magnetization 28.2086572 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.319163 electrons x Angstroem Tr[quadrupol] -14419.176074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002980 eV added-field ion interaction 14.129600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83227E+00 rms(broyden)= 0.83227E+00 rms(prec ) = 0.98156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 2.4062 1.8332 0.9358 0.9358 0.7397 0.7397 0.5500 0.5500 0.1196 0.3643 0.2972 0.2972 0.2579 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.77892380 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403503.17485852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.03899188 PAW double counting = 62215.78724268 -60594.10434582 entropy T*S EENTRO = -0.01679045 eigenvalues EBANDS = -2420.36666055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.95091092 eV energy without entropy = -395.93412046 energy(sigma->0) = -395.94531410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2188692E+01 (-0.4810317E-01) number of electron 674.0000010 magnetization 38.9889116 augmentation part 200.3333464 magnetization 26.3944076 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.353512 electrons x Angstroem Tr[quadrupol] -14419.068869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003656 eV added-field ion interaction 16.704992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77091E+00 rms(broyden)= 0.77091E+00 rms(prec ) = 0.87860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7420 2.6217 1.7825 1.1777 1.1777 0.7338 0.7338 0.5456 0.5456 0.1196 0.3860 0.2978 0.2978 0.2799 0.1986 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.35363971 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403496.77015170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42066429 PAW double counting = 62159.15835694 -60537.20950571 entropy T*S EENTRO = -0.00978649 eigenvalues EBANDS = -2430.18940608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.13960297 eV energy without entropy = -398.12981648 energy(sigma->0) = -398.13634080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.2367322E+01 (-0.5374609E-01) number of electron 674.0000010 magnetization 33.9582215 augmentation part 200.3430920 magnetization 22.3510671 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.377737 electrons x Angstroem Tr[quadrupol] -14419.028009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004174 eV added-field ion interaction 20.103756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67360E+00 rms(broyden)= 0.67360E+00 rms(prec ) = 0.75491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8281 3.2825 1.9942 1.5058 1.5058 0.7589 0.7589 0.5588 0.5588 0.5749 0.1196 0.3341 0.3341 0.3100 0.2525 0.1977 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.75188580 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403492.03068450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.67488099 PAW double counting = 62098.30110822 -60476.01626427 entropy T*S EENTRO = -0.00584027 eigenvalues EBANDS = -2439.28859692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.50692487 eV energy without entropy = -400.50108460 energy(sigma->0) = -400.50497811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12737 total energy-change (2. order) :-0.4146511E+01 (-0.1213669E+00) number of electron 674.0000010 magnetization 27.9457331 augmentation part 200.2472440 magnetization 18.0753732 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.371405 electrons x Angstroem Tr[quadrupol] -14419.098598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004036 eV added-field ion interaction 17.550523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57229E+00 rms(broyden)= 0.57228E+00 rms(prec ) = 0.61856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 4.3922 2.2206 1.5998 1.5998 0.7822 0.7822 0.5613 0.5613 0.5932 0.1196 0.3670 0.3670 0.3038 0.3038 0.2542 0.1978 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.19879143 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403497.49243093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.47233750 PAW double counting = 61963.57271801 -60340.24850247 entropy T*S EENTRO = -0.01847050 eigenvalues EBANDS = -2433.24446504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.65343593 eV energy without entropy = -404.63496543 energy(sigma->0) = -404.64727910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13155 total energy-change (2. order) :-0.4427172E+01 (-0.1441175E+00) number of electron 674.0000010 magnetization 25.4373885 augmentation part 200.0655399 magnetization 17.9299835 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.258440 electrons x Angstroem Tr[quadrupol] -14420.048986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001954 eV added-field ion interaction 12.212422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49203E+00 rms(broyden)= 0.49202E+00 rms(prec ) = 0.51584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 4.6363 2.2780 1.6423 1.6423 0.7943 0.7943 0.5619 0.5619 0.5105 0.1196 0.4215 0.3805 0.2909 0.2909 0.2857 0.2431 0.1994 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.86277174 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403516.49984664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92993256 PAW double counting = 61796.32100589 -60171.72232065 entropy T*S EENTRO = -0.02608807 eigenvalues EBANDS = -2411.05264840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08060750 eV energy without entropy = -409.05451942 energy(sigma->0) = -409.07191147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.1575223E+01 (-0.2672608E-01) number of electron 674.0000010 magnetization 25.2749757 augmentation part 200.0087499 magnetization 18.9678066 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.172986 electrons x Angstroem Tr[quadrupol] -14420.743968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction 6.625958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48050E+00 rms(broyden)= 0.48050E+00 rms(prec ) = 0.49503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 4.5906 2.2595 1.6228 1.6228 0.7949 0.7949 0.5615 0.5615 0.5063 0.4830 0.1196 0.3618 0.3024 0.3024 0.2877 0.2484 0.1991 0.1934 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27738622 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403529.75592666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60178160 PAW double counting = 61743.03836878 -60118.24719237 entropy T*S EENTRO = -0.03061743 eigenvalues EBANDS = -2392.64621665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65583043 eV energy without entropy = -410.62521300 energy(sigma->0) = -410.64562462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.1673342E+00 (-0.1614156E-02) number of electron 674.0000010 magnetization 26.1572583 augmentation part 200.0076041 magnetization 19.9352609 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.168620 electrons x Angstroem Tr[quadrupol] -14420.796914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction 5.955635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47694E+00 rms(broyden)= 0.47694E+00 rms(prec ) = 0.49041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 4.5516 2.2213 1.6051 1.6051 0.7673 0.8006 0.8006 0.5612 0.5612 0.5239 0.5239 0.1196 0.3630 0.3152 0.3152 0.2997 0.2504 0.1993 0.1942 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60710680 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403530.70373908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44210340 PAW double counting = 61740.29190140 -60115.50559787 entropy T*S EENTRO = -0.03088829 eigenvalues EBANDS = -2391.03063709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82316464 eV energy without entropy = -410.79227635 energy(sigma->0) = -410.81286854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) : 0.3198122E+00 (-0.1724432E-02) number of electron 674.0000010 magnetization 28.7204219 augmentation part 200.0227660 magnetization 21.9498147 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.203581 electrons x Angstroem Tr[quadrupol] -14420.459817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction 7.190458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45651E+00 rms(broyden)= 0.45651E+00 rms(prec ) = 0.46883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 4.7476 2.0059 2.1538 1.5813 1.5813 0.8149 0.8149 0.5598 0.5598 0.6180 0.6180 0.4316 0.1196 0.3286 0.3286 0.3145 0.2812 0.2532 0.1994 0.1965 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84154944 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403525.88671444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74129280 PAW double counting = 61756.49938471 -60131.75997168 entropy T*S EENTRO = -0.02936038 eigenvalues EBANDS = -2397.01611895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50335243 eV energy without entropy = -410.47399205 energy(sigma->0) = -410.49356564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13649 total energy-change (2. order) : 0.5889931E+00 (-0.1260886E-01) number of electron 674.0000010 magnetization 31.6446218 augmentation part 200.0911802 magnetization 23.2427243 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.287568 electrons x Angstroem Tr[quadrupol] -14419.570916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002419 eV added-field ion interaction 11.014844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42326E+00 rms(broyden)= 0.42325E+00 rms(prec ) = 0.43274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 5.2645 3.6360 2.1085 1.5576 1.5576 0.9097 0.9097 0.5593 0.5593 0.6682 0.6682 0.5485 0.1196 0.3525 0.3232 0.3232 0.3069 0.2508 0.2508 0.1988 0.1949 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.66472822 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403510.41495787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42582787 PAW double counting = 61798.78934330 -60174.31740349 entropy T*S EENTRO = -0.01534173 eigenvalues EBANDS = -2416.15314167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91435929 eV energy without entropy = -409.89901756 energy(sigma->0) = -409.90924538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14532 total energy-change (2. order) :-0.1829623E+00 (-0.1918299E-01) number of electron 674.0000010 magnetization 35.3424575 augmentation part 200.1748497 magnetization 25.6688569 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.360001 electrons x Angstroem Tr[quadrupol] -14418.507371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003792 eV added-field ion interaction 13.789310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51059E+00 rms(broyden)= 0.51058E+00 rms(prec ) = 0.52766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 5.4154 5.2005 2.1147 1.5532 1.5532 0.9687 0.9687 0.5594 0.5594 0.6679 0.6679 0.4948 0.1196 0.3630 0.3493 0.3493 0.3102 0.3102 0.2560 0.2432 0.1990 0.1939 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.43782186 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403487.85909570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66971014 PAW double counting = 61805.33327342 -60181.05003937 entropy T*S EENTRO = -0.01191520 eigenvalues EBANDS = -2441.72366282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09732160 eV energy without entropy = -410.08540639 energy(sigma->0) = -410.09334986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13587 total energy-change (2. order) : 0.7275491E+00 (-0.1240337E-01) number of electron 674.0000010 magnetization 25.9936747 augmentation part 200.1984163 magnetization 15.4756383 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.481148 electrons x Angstroem Tr[quadrupol] -14417.138358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006773 eV added-field ion interaction 18.429653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66280E+00 rms(broyden)= 0.66279E+00 rms(prec ) = 0.68689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 6.4241 2.1772 1.5181 1.5181 1.5999 1.5999 0.9583 0.9583 0.5596 0.5596 0.7500 0.5862 0.5862 0.4549 0.1196 0.3351 0.3351 0.3240 0.3240 0.2551 0.2450 0.1989 0.1942 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.07518393 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403465.49084114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.67071522 PAW double counting = 61825.13657338 -60200.87786192 entropy T*S EENTRO = -0.00297299 eigenvalues EBANDS = -2468.98715501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36977246 eV energy without entropy = -409.36679947 energy(sigma->0) = -409.36878147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16001 total energy-change (2. order) :-0.1540899E+01 (-0.8869228E-01) number of electron 674.0000010 magnetization 17.0870391 augmentation part 200.1454019 magnetization 9.1197161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.154077 electrons x Angstroem Tr[quadrupol] -14420.758364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000695 eV added-field ion interaction 5.901700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50186E+00 rms(broyden)= 0.50184E+00 rms(prec ) = 0.53351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 10.7665 2.2455 1.7116 1.7116 1.7706 1.7706 1.0611 1.0611 0.5598 0.5598 0.6765 0.6765 0.5598 0.5598 0.1196 0.3534 0.3534 0.3154 0.3154 0.2908 0.2538 0.2435 0.1989 0.1942 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55330907 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403519.71066733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89868491 PAW double counting = 61728.00150145 -60103.49316450 entropy T*S EENTRO = -0.01022531 eigenvalues EBANDS = -2402.25669593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91067157 eV energy without entropy = -410.90044626 energy(sigma->0) = -410.90726313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16306 total energy-change (2. order) :-0.1093667E+01 (-0.1055561E+00) number of electron 674.0000010 magnetization 14.2352471 augmentation part 200.0446275 magnetization 10.2603142 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.201817 electrons x Angstroem Tr[quadrupol] -14424.807848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001192 eV added-field ion interaction -6.526005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65458E+00 rms(broyden)= 0.65455E+00 rms(prec ) = 0.70885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 12.1972 2.2067 1.7681 1.7681 1.8292 1.8292 1.0712 1.0712 0.5598 0.5598 0.6776 0.6776 0.5306 0.5306 0.1196 0.3781 0.3781 0.3204 0.3204 0.3020 0.2566 0.2480 0.1989 0.1941 0.2161 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12510730 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403576.78851734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95183835 PAW double counting = 61628.45265913 -60004.01290929 entropy T*S EENTRO = -0.02570892 eigenvalues EBANDS = -2332.81339405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00433874 eV energy without entropy = -411.97862982 energy(sigma->0) = -411.99576910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13445 total energy-change (2. order) :-0.9511116E+00 (-0.9750814E-02) number of electron 674.0000010 magnetization 9.5547375 augmentation part 200.0067974 magnetization 6.8208198 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.328662 electrons x Angstroem Tr[quadrupol] -14426.390280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003160 eV added-field ion interaction -5.724684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59844E+00 rms(broyden)= 0.59844E+00 rms(prec ) = 0.63300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 14.2210 1.7759 1.7759 2.1236 1.9079 1.9079 1.0679 1.0679 0.5596 0.5596 0.6076 0.6076 0.6211 0.6211 0.5417 0.1196 0.3889 0.3260 0.3260 0.3115 0.2864 0.2529 0.2409 0.1989 0.1942 0.1670 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.92445955 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403594.36252449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92043199 PAW double counting = 61620.73484780 -59996.61868308 entropy T*S EENTRO = -0.01803760 eigenvalues EBANDS = -2315.64253062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95545036 eV energy without entropy = -412.93741277 energy(sigma->0) = -412.94943783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13700 total energy-change (2. order) :-0.8313548E+00 (-0.1491857E-01) number of electron 674.0000010 magnetization 5.4792841 augmentation part 199.9970601 magnetization 4.1697971 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.503166 electrons x Angstroem Tr[quadrupol] -14428.646544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007407 eV added-field ion interaction -4.260443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47925E+00 rms(broyden)= 0.47924E+00 rms(prec ) = 0.49749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 16.1394 2.1017 1.9509 1.9509 1.7214 1.7214 1.0361 1.0361 0.7050 0.7050 0.5592 0.5592 0.6263 0.5774 0.5774 0.4754 0.1196 0.3444 0.3444 0.3133 0.3133 0.2869 0.2544 0.2439 0.1989 0.1942 0.1673 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38445427 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403616.04797356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98493140 PAW double counting = 61615.38630704 -59991.85114158 entropy T*S EENTRO = 0.00947333 eigenvalues EBANDS = -2294.75944211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78680514 eV energy without entropy = -413.79627847 energy(sigma->0) = -413.78996292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12617 total energy-change (2. order) :-0.6866977E+00 (-0.8111572E-02) number of electron 674.0000010 magnetization 4.6223840 augmentation part 200.0329551 magnetization 3.7331106 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.556967 electrons x Angstroem Tr[quadrupol] -14428.913394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009075 eV added-field ion interaction -26.319109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35907E+00 rms(broyden)= 0.35906E+00 rms(prec ) = 0.39891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 16.7227 2.0699 2.0201 2.0201 1.6638 1.6638 1.0243 1.0243 0.7852 0.7852 0.5596 0.5596 0.7079 0.5715 0.5715 0.5224 0.1196 0.3647 0.3647 0.3202 0.3202 0.3005 0.2685 0.2525 0.2382 0.1989 0.1942 0.1676 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.32411945 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403626.40874757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23352673 PAW double counting = 61601.87181967 -59978.71810875 entropy T*S EENTRO = 0.01056719 eigenvalues EBANDS = -2261.89326564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47350286 eV energy without entropy = -414.48407005 energy(sigma->0) = -414.47702525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.1547896E+00 (-0.1223754E-02) number of electron 674.0000010 magnetization 4.0170697 augmentation part 200.0558677 magnetization 3.2671827 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.545881 electrons x Angstroem Tr[quadrupol] -14428.307650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008718 eV added-field ion interaction -37.196163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32249E+00 rms(broyden)= 0.32249E+00 rms(prec ) = 0.36121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 18.5190 2.3238 2.3238 1.8308 1.4163 1.4163 1.2867 1.2867 1.0533 1.0533 0.5597 0.5597 0.6932 0.6379 0.6379 0.5571 0.5571 0.1196 0.3709 0.3250 0.3250 0.3236 0.2960 0.2654 0.2532 0.2419 0.1989 0.1942 0.1675 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.44742284 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403620.31423216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02124990 PAW double counting = 61610.46066867 -59987.52687774 entropy T*S EENTRO = 0.00611369 eigenvalues EBANDS = -2256.82922373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62829245 eV energy without entropy = -414.63440614 energy(sigma->0) = -414.63033035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2575592E+00 (-0.2260528E-02) number of electron 674.0000010 magnetization 3.2222625 augmentation part 200.1023591 magnetization 2.5896484 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.593194 electrons x Angstroem Tr[quadrupol] -14428.867505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010294 eV added-field ion interaction -20.951549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24737E+00 rms(broyden)= 0.24737E+00 rms(prec ) = 0.26338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 21.0609 2.3490 2.3490 1.6783 1.6783 1.5347 1.3182 1.3182 1.1161 1.1161 0.5597 0.5597 0.6836 0.6836 0.6011 0.6011 0.5862 0.1196 0.3990 0.3345 0.3345 0.3151 0.3151 0.2847 0.2540 0.2440 0.2355 0.1989 0.1942 0.1675 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.69046060 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403600.84323508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60695803 PAW double counting = 61647.83017740 -60025.50018295 entropy T*S EENTRO = 0.00395413 eigenvalues EBANDS = -2291.78056989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88585168 eV energy without entropy = -414.88980582 energy(sigma->0) = -414.88716973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11135 total energy-change (2. order) :-0.3700446E+00 (-0.1679159E-02) number of electron 674.0000010 magnetization 2.8811176 augmentation part 200.1390209 magnetization 2.4162043 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.543258 electrons x Angstroem Tr[quadrupol] -14428.160939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008634 eV added-field ion interaction -30.533949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23996E+00 rms(broyden)= 0.23996E+00 rms(prec ) = 0.27401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 21.6564 2.4285 2.4285 1.7769 1.7769 1.3019 1.3019 1.4136 1.1251 1.1251 0.7081 0.7081 0.5596 0.5596 0.5975 0.5975 0.5529 0.4685 0.1196 0.3502 0.3502 0.3158 0.3158 0.2865 0.2686 0.2524 0.2399 0.1989 0.1942 0.2146 0.1675 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.10972087 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403587.56324910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11319445 PAW double counting = 61667.08169627 -60045.17391028 entropy T*S EENTRO = 0.00231111 eigenvalues EBANDS = -2294.93224567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25589628 eV energy without entropy = -415.25820739 energy(sigma->0) = -415.25666665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.4699143E-01 (-0.7448460E-03) number of electron 674.0000010 magnetization 2.5620817 augmentation part 200.1535239 magnetization 2.1661943 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.513352 electrons x Angstroem Tr[quadrupol] -14427.697603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007710 eV added-field ion interaction -34.979647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21721E+00 rms(broyden)= 0.21721E+00 rms(prec ) = 0.25930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 22.0682 2.6467 2.6467 1.7729 1.7729 1.3222 1.3222 1.2838 1.1375 1.1375 0.7949 0.7949 0.5596 0.5596 0.6259 0.6259 0.5696 0.5696 0.1196 0.3635 0.3635 0.3249 0.3249 0.2999 0.2874 0.2536 0.2438 0.2438 0.1989 0.1942 0.1675 0.1613 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.66494685 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403580.16173330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98754382 PAW double counting = 61675.09103765 -60053.35453069 entropy T*S EENTRO = 0.00158173 eigenvalues EBANDS = -2297.63831985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30288771 eV energy without entropy = -415.30446945 energy(sigma->0) = -415.30341496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.1691049E+00 (-0.1186177E-02) number of electron 674.0000010 magnetization 2.4310999 augmentation part 200.1736398 magnetization 2.0941129 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.489908 electrons x Angstroem Tr[quadrupol] -14427.243153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007022 eV added-field ion interaction -31.920500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13107E+00 rms(broyden)= 0.13106E+00 rms(prec ) = 0.14392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 22.6223 2.6740 2.6740 1.7125 1.7125 1.3500 1.3500 1.4950 1.1539 1.1539 0.8236 0.8236 0.5596 0.5596 0.6546 0.6546 0.5684 0.5684 0.4540 0.1196 0.3809 0.3259 0.3259 0.3216 0.2907 0.2907 0.2534 0.2451 0.2398 0.1989 0.1942 0.1614 0.1675 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.72478226 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403561.11797706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65082956 PAW double counting = 61693.38169847 -60071.93230843 entropy T*S EENTRO = 0.00036541 eigenvalues EBANDS = -2319.28596890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47199261 eV energy without entropy = -415.47235802 energy(sigma->0) = -415.47211441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.3349854E+00 (-0.3792513E-03) number of electron 674.0000010 magnetization 2.3822578 augmentation part 200.1773685 magnetization 2.0562054 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.467105 electrons x Angstroem Tr[quadrupol] -14426.796158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006383 eV added-field ion interaction -30.434718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11163E+00 rms(broyden)= 0.11163E+00 rms(prec ) = 0.12046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 22.8445 2.7175 2.7175 1.7688 1.6444 1.6444 1.3717 1.3717 1.1621 1.1621 0.8372 0.8372 0.5597 0.5597 0.6817 0.6817 0.5661 0.5362 0.5362 0.1196 0.3925 0.3925 0.3483 0.3276 0.3276 0.2987 0.2935 0.2537 0.2454 0.2413 0.1989 0.1942 0.1614 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.21120221 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403547.95556989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25243917 PAW double counting = 61690.32253433 -60068.82780451 entropy T*S EENTRO = 0.00014846 eigenvalues EBANDS = -2333.91651387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80697802 eV energy without entropy = -415.80712648 energy(sigma->0) = -415.80702751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.1357802E+00 (-0.2642838E-03) number of electron 674.0000010 magnetization 2.2312843 augmentation part 200.1800663 magnetization 1.9002122 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.432497 electrons x Angstroem Tr[quadrupol] -14426.298420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005472 eV added-field ion interaction -28.179833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10468E+00 rms(broyden)= 0.10468E+00 rms(prec ) = 0.11519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 22.9410 3.0687 3.0687 2.0673 1.5763 1.5763 1.4113 1.4113 1.0688 1.0688 0.9794 0.9794 0.7487 0.7487 0.5596 0.5596 0.6105 0.6105 0.5545 0.5545 0.1196 0.3721 0.3617 0.3258 0.3258 0.3054 0.2914 0.2914 0.2536 0.2448 0.2405 0.1989 0.1942 0.1614 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.46699824 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403533.85650425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06689671 PAW double counting = 61685.84845299 -60064.25937131 entropy T*S EENTRO = 0.00024580 eigenvalues EBANDS = -2350.31606248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94275821 eV energy without entropy = -415.94300401 energy(sigma->0) = -415.94284015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12638 total energy-change (2. order) :-0.1314010E+00 (-0.1060676E-02) number of electron 674.0000010 magnetization 2.0154639 augmentation part 200.1952396 magnetization 1.6892063 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.358278 electrons x Angstroem Tr[quadrupol] -14425.155870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003755 eV added-field ion interaction -22.275034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73899E-01 rms(broyden)= 0.73896E-01 rms(prec ) = 0.76501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 23.0031 3.3451 3.3451 2.2018 1.4274 1.4274 1.5548 1.5548 1.1046 1.1046 0.9568 0.9568 0.8416 0.8416 0.5596 0.5596 0.6431 0.6431 0.5693 0.5693 0.1196 0.3794 0.3794 0.3253 0.3253 0.3201 0.2936 0.2936 0.2645 0.2538 0.2438 0.2409 0.1989 0.1942 0.1614 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.37351410 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403499.75396006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79640407 PAW double counting = 61693.29559740 -60071.71676906 entropy T*S EENTRO = -0.00026258 eigenvalues EBANDS = -2390.17526920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07415924 eV energy without entropy = -416.07389666 energy(sigma->0) = -416.07407172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.5176336E-01 (-0.5103115E-03) number of electron 674.0000010 magnetization 1.6178341 augmentation part 200.2079481 magnetization 1.3156141 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.305336 electrons x Angstroem Tr[quadrupol] -14424.305942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002727 eV added-field ion interaction -17.161498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67699E-01 rms(broyden)= 0.67697E-01 rms(prec ) = 0.70874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 23.1401 3.5753 3.5753 2.3077 1.4290 1.4290 1.5055 1.5055 1.2354 1.2354 1.1247 0.8726 0.8726 0.7985 0.5596 0.5596 0.6659 0.6659 0.5740 0.5740 0.3998 0.3998 0.1196 0.3251 0.3251 0.3303 0.3053 0.3053 0.2851 0.2537 0.2446 0.2410 0.1989 0.1942 0.1962 0.1614 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48807810 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403473.77382585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65830660 PAW double counting = 61700.58082959 -60079.01757703 entropy T*S EENTRO = -0.00074040 eigenvalues EBANDS = -2421.16757969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12592260 eV energy without entropy = -416.12518220 energy(sigma->0) = -416.12567580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12119 total energy-change (2. order) :-0.4537657E-01 (-0.6405486E-03) number of electron 674.0000010 magnetization 0.8621073 augmentation part 200.2245334 magnetization 0.6166533 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.236577 electrons x Angstroem Tr[quadrupol] -14423.155487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001637 eV added-field ion interaction -12.591002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51388E-01 rms(broyden)= 0.51386E-01 rms(prec ) = 0.52946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 23.5836 3.8640 3.8640 2.2383 1.7831 1.4193 1.4193 1.4698 1.4698 1.2750 1.2750 0.9086 0.9086 0.5596 0.5596 0.6963 0.6963 0.7122 0.6075 0.6075 0.5781 0.3867 0.3867 0.1196 0.3291 0.3291 0.3265 0.3069 0.2949 0.2790 0.2536 0.2444 0.2409 0.1989 0.1942 0.1614 0.1674 0.1674 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05966473 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403442.09289076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52301931 PAW double counting = 61707.69787158 -60086.12696263 entropy T*S EENTRO = -0.00092417 eigenvalues EBANDS = -2457.33766331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17129917 eV energy without entropy = -416.17037501 energy(sigma->0) = -416.17099112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12402 total energy-change (2. order) :-0.9130463E-01 (-0.8359228E-03) number of electron 674.0000010 magnetization 0.3648931 augmentation part 200.2459079 magnetization 0.2450255 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.166514 electrons x Angstroem Tr[quadrupol] -14421.874677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction -7.868531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41336E-01 rms(broyden)= 0.41333E-01 rms(prec ) = 0.43071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 23.8981 5.2782 3.0638 2.3369 2.3369 1.4152 1.4152 1.5060 1.5060 1.1691 1.1691 0.9474 0.9474 0.5596 0.5596 0.7317 0.7317 0.6723 0.6723 0.5819 0.5819 0.1196 0.4056 0.4056 0.3664 0.3271 0.3271 0.3288 0.3007 0.2938 0.2787 0.2535 0.2445 0.2407 0.1989 0.1942 0.1614 0.1674 0.1672 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78296134 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403407.68821513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34499819 PAW double counting = 61716.79587988 -60095.25837364 entropy T*S EENTRO = -0.00156658 eigenvalues EBANDS = -2496.34487393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26260380 eV energy without entropy = -416.26103722 energy(sigma->0) = -416.26208160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.3522442E-01 (-0.3596765E-03) number of electron 674.0000010 magnetization 0.0681697 augmentation part 200.2518585 magnetization 0.0393692 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.145157 electrons x Angstroem Tr[quadrupol] -14421.361631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -6.426219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35264E-01 rms(broyden)= 0.35263E-01 rms(prec ) = 0.37201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 24.2295 6.2668 2.7765 2.5930 2.5930 1.4134 1.4134 1.5384 1.5384 1.1663 1.1663 1.0064 1.0064 0.8636 0.8636 0.5596 0.5596 0.6643 0.6643 0.5894 0.5767 0.5767 0.1196 0.3969 0.3969 0.3282 0.3282 0.3277 0.3146 0.2957 0.2909 0.2657 0.2537 0.2446 0.2408 0.1989 0.1942 0.1614 0.1675 0.1672 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22546771 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403395.28670731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28680907 PAW double counting = 61723.10323720 -60101.62011357 entropy T*S EENTRO = -0.00176289 eigenvalues EBANDS = -2510.11134451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29782822 eV energy without entropy = -416.29606533 energy(sigma->0) = -416.29724059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.5197962E-01 (-0.3272690E-03) number of electron 674.0000010 magnetization -0.1584968 augmentation part 200.2458629 magnetization -0.1291648 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.148647 electrons x Angstroem Tr[quadrupol] -14421.221596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction -6.137215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30677E-01 rms(broyden)= 0.30677E-01 rms(prec ) = 0.32598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 24.5782 6.8808 2.8137 2.8137 2.5320 1.4138 1.4138 1.5433 1.5433 1.2251 1.2251 1.0460 1.0460 0.9014 0.9014 0.5596 0.5596 0.6758 0.6758 0.6028 0.5821 0.5821 0.1196 0.3974 0.3974 0.3970 0.3276 0.3276 0.3296 0.3009 0.3009 0.2837 0.2536 0.2580 0.2446 0.2407 0.1989 0.1942 0.1614 0.1675 0.1672 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.51444198 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403393.41028164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25012116 PAW double counting = 61726.17501788 -60104.70660120 entropy T*S EENTRO = -0.00174956 eigenvalues EBANDS = -2512.27734253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34980784 eV energy without entropy = -416.34805828 energy(sigma->0) = -416.34922465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.4104420E-01 (-0.3099862E-03) number of electron 674.0000010 magnetization -0.3479354 augmentation part 200.2381319 magnetization -0.2735040 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.158732 electrons x Angstroem Tr[quadrupol] -14421.179231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -6.080000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24342E-01 rms(broyden)= 0.24341E-01 rms(prec ) = 0.26060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 25.0657 7.1881 3.1722 3.1722 2.0325 1.9290 1.4149 1.4149 1.5060 1.5060 1.2518 1.0780 1.0780 0.9329 0.9329 0.5596 0.5596 0.6810 0.6810 0.6454 0.6454 0.5961 0.5961 0.1196 0.4009 0.4009 0.3278 0.3278 0.3404 0.3197 0.2979 0.2979 0.2783 0.1989 0.1942 0.2536 0.2408 0.2448 0.2471 0.1614 0.1675 0.1672 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57156637 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403393.86343749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22876948 PAW double counting = 61724.97415574 -60103.48680504 entropy T*S EENTRO = -0.00159565 eigenvalues EBANDS = -2511.92009153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39085204 eV energy without entropy = -416.38925639 energy(sigma->0) = -416.39032015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.4942327E-01 (-0.3338493E-03) number of electron 674.0000010 magnetization -0.3212094 augmentation part 200.2303896 magnetization -0.2063602 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.181941 electrons x Angstroem Tr[quadrupol] -14421.265522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000968 eV added-field ion interaction -6.968971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22365E-01 rms(broyden)= 0.22364E-01 rms(prec ) = 0.23338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 25.1533 7.8384 3.3173 3.3173 2.2673 2.2673 1.4148 1.4148 1.5043 1.5043 1.1577 1.0752 1.0752 0.9522 0.9522 0.5596 0.5596 0.7398 0.7398 0.6672 0.6672 0.5744 0.5744 0.5062 0.1196 0.3958 0.3958 0.3284 0.3284 0.3262 0.3262 0.2961 0.2961 0.2778 0.1989 0.1942 0.2535 0.2407 0.2454 0.2459 0.1614 0.1675 0.1672 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68236378 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403398.38166508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20517846 PAW double counting = 61719.84842755 -60098.33928442 entropy T*S EENTRO = -0.00140202 eigenvalues EBANDS = -2506.56047964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44027531 eV energy without entropy = -416.43887329 energy(sigma->0) = -416.43980797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.4759044E-01 (-0.1483161E-03) number of electron 674.0000010 magnetization -0.1853805 augmentation part 200.2252571 magnetization -0.0802794 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190584 electrons x Angstroem Tr[quadrupol] -14421.220508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -7.300052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17386E-01 rms(broyden)= 0.17386E-01 rms(prec ) = 0.17843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 25.1268 9.0293 2.8081 2.2643 2.2643 2.0835 1.4952 1.4952 1.2764 1.2764 0.9568 0.9568 0.9446 0.7865 0.7865 0.6620 0.6620 0.5745 0.5193 0.4983 0.4983 0.1069 0.3617 0.3617 0.3474 0.3421 0.1944 0.1987 0.1614 0.1656 0.1683 0.1674 0.3150 0.3008 0.2948 0.2763 0.2522 0.2397 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35118897 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403399.39034448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16949861 PAW double counting = 61718.17019364 -60096.64752523 entropy T*S EENTRO = -0.00151614 eigenvalues EBANDS = -2505.24594719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48786575 eV energy without entropy = -416.48634961 energy(sigma->0) = -416.48736037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.5237895E-01 (-0.1372666E-03) number of electron 674.0000010 magnetization -0.1074514 augmentation part 200.2217421 magnetization -0.0430248 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194633 electrons x Angstroem Tr[quadrupol] -14421.143930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction -6.874398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11436E-01 rms(broyden)= 0.11436E-01 rms(prec ) = 0.12440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 25.1196 9.7152 2.8028 2.2474 2.2474 2.1672 1.4779 1.4779 1.3647 1.3647 1.2530 0.8530 0.8530 0.8197 0.8197 0.6631 0.6631 0.5873 0.5873 0.5053 0.4646 0.4646 0.1078 0.3634 0.3634 0.3420 0.3372 0.1987 0.1944 0.1614 0.1655 0.1683 0.1674 0.3008 0.3008 0.2929 0.2750 0.2516 0.2397 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.77679740 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403398.72624135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12449267 PAW double counting = 61716.75944722 -60095.21291923 entropy T*S EENTRO = -0.00169046 eigenvalues EBANDS = -2506.36671702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54024470 eV energy without entropy = -416.53855424 energy(sigma->0) = -416.53968121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.3524140E-01 (-0.4453460E-04) number of electron 674.0000010 magnetization -0.0215552 augmentation part 200.2217831 magnetization 0.0182347 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.196483 electrons x Angstroem Tr[quadrupol] -14420.820319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001129 eV added-field ion interaction -12.215864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78036E-02 rms(broyden)= 0.78032E-02 rms(prec ) = 0.88713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 25.0689 10.2437 2.8060 2.2642 2.2642 2.2720 1.4478 1.4478 1.7171 1.4694 1.4694 0.8091 0.8091 0.8916 0.7374 0.7374 0.6614 0.6614 0.5628 0.5247 0.4949 0.4949 0.1037 0.3814 0.3614 0.3614 0.3461 0.1614 0.1658 0.1683 0.1674 0.1943 0.1987 0.3214 0.2995 0.2995 0.2838 0.2729 0.2524 0.2397 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43531002 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403398.23592029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08947517 PAW double counting = 61716.48413459 -60094.94270718 entropy T*S EENTRO = -0.00181351 eigenvalues EBANDS = -2501.51055097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57548609 eV energy without entropy = -416.57367258 energy(sigma->0) = -416.57488159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.3659552E-01 (-0.4411729E-04) number of electron 674.0000010 magnetization 0.0292681 augmentation part 200.2227507 magnetization 0.0416761 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.203540 electrons x Angstroem Tr[quadrupol] -14420.757656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction -13.869171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58024E-02 rms(broyden)= 0.58020E-02 rms(prec ) = 0.70566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 24.8666 10.9516 2.4901 2.4901 2.8149 2.5778 1.8514 1.4629 1.4629 1.3989 1.3989 0.8805 0.8805 0.9317 0.8268 0.8268 0.6693 0.6693 0.5785 0.5785 0.5310 0.4672 0.4672 0.1061 0.3650 0.3650 0.3434 0.3434 0.1944 0.1987 0.1614 0.1657 0.1683 0.1674 0.3123 0.3008 0.3008 0.2769 0.2673 0.2521 0.2398 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.78192023 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403398.95485465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05568349 PAW double counting = 61715.81949536 -60094.28797268 entropy T*S EENTRO = -0.00187799 eigenvalues EBANDS = -2499.13106143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61208161 eV energy without entropy = -416.61020362 energy(sigma->0) = -416.61145561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.1842661E-01 (-0.2411389E-04) number of electron 674.0000010 magnetization 0.0526552 augmentation part 200.2219822 magnetization 0.0500534 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.212709 electrons x Angstroem Tr[quadrupol] -14420.842362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001324 eV added-field ion interaction -13.859291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52736E-02 rms(broyden)= 0.52733E-02 rms(prec ) = 0.63993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 24.7011 11.4623 2.9233 2.7877 2.5784 2.5784 1.8449 1.4739 1.4739 1.3611 1.3611 0.8666 0.8666 0.9951 0.9283 0.9283 0.6689 0.6689 0.6006 0.6006 0.5351 0.4651 0.4651 0.1097 0.3824 0.3598 0.3598 0.1614 0.1655 0.1683 0.1674 0.1944 0.1987 0.3408 0.3265 0.3001 0.3001 0.3013 0.2764 0.2577 0.2519 0.2398 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79168858 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403400.81749629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04223117 PAW double counting = 61714.83521484 -60093.30545870 entropy T*S EENTRO = -0.00190702 eigenvalues EBANDS = -2497.28136687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63050822 eV energy without entropy = -416.62860120 energy(sigma->0) = -416.62987255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9769 total energy-change (2. order) :-0.7246560E-02 (-0.1395910E-04) number of electron 674.0000010 magnetization 0.0413975 augmentation part 200.2209843 magnetization 0.0320749 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.220554 electrons x Angstroem Tr[quadrupol] -14420.967513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001423 eV added-field ion interaction -13.054331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36865E-02 rms(broyden)= 0.36861E-02 rms(prec ) = 0.45323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 18.0322 9.3162 3.2086 2.6290 1.6036 1.6036 1.7715 1.7715 1.6221 1.1335 1.1335 1.1269 0.6807 0.6807 0.7539 0.5411 0.5411 0.6425 0.6120 0.5352 0.4694 0.1279 0.3675 0.3546 0.1615 0.1655 0.1681 0.1679 0.1947 0.3193 0.3193 0.3148 0.2203 0.2906 0.2819 0.2738 0.2412 0.2497 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.59654934 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403402.61090534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03912734 PAW double counting = 61713.75798098 -60092.22410655 entropy T*S EENTRO = -0.00188682 eigenvalues EBANDS = -2496.30109980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63775478 eV energy without entropy = -416.63586796 energy(sigma->0) = -416.63712584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7687 total energy-change (2. order) : 0.1164071E-02 (-0.3015409E-05) number of electron 674.0000010 magnetization -0.0135677 augmentation part 200.2214717 magnetization -0.0184748 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.221247 electrons x Angstroem Tr[quadrupol] -14421.030978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -12.435251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27303E-02 rms(broyden)= 0.27300E-02 rms(prec ) = 0.30731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 18.1364 9.4439 3.5700 2.4973 1.6108 1.6108 1.8238 1.8238 1.7362 1.2973 1.1390 1.1390 0.7207 0.7207 0.7559 0.5429 0.5429 0.6430 0.6195 0.5751 0.4692 0.4343 0.1270 0.3669 0.1616 0.1654 0.1681 0.1679 0.1947 0.3503 0.2203 0.3175 0.3175 0.3122 0.2881 0.2807 0.2728 0.2412 0.2436 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.21562088 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403403.32721112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04384378 PAW double counting = 61713.88282643 -60092.34889048 entropy T*S EENTRO = -0.00186457 eigenvalues EBANDS = -2496.20750172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63659071 eV energy without entropy = -416.63472615 energy(sigma->0) = -416.63596919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8375 total energy-change (2. order) :-0.3054129E-02 (-0.6839352E-05) number of electron 674.0000010 magnetization -0.0125322 augmentation part 200.2218391 magnetization -0.0073190 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.225381 electrons x Angstroem Tr[quadrupol] -14421.101341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction -11.995144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18898E-02 rms(broyden)= 0.18895E-02 rms(prec ) = 0.21540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 18.1459 10.1195 3.7487 2.4533 1.6122 1.6122 1.9150 1.8343 1.8343 1.4396 1.1526 1.1526 0.8130 0.8130 0.7380 0.6660 0.6660 0.6362 0.5460 0.5460 0.5420 0.4688 0.1237 0.3739 0.3661 0.1615 0.1657 0.1680 0.1680 0.1947 0.3397 0.3152 0.3152 0.3109 0.2201 0.2882 0.2776 0.2718 0.2420 0.2420 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65567402 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403404.06659663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04044431 PAW double counting = 61712.96039152 -60091.42212131 entropy T*S EENTRO = -0.00185512 eigenvalues EBANDS = -2495.91216771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63964484 eV energy without entropy = -416.63778972 energy(sigma->0) = -416.63902647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7587 total energy-change (2. order) :-0.1255732E-02 (-0.3043605E-05) number of electron 674.0000010 magnetization -0.0098630 augmentation part 200.2213685 magnetization -0.0057472 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.228167 electrons x Angstroem Tr[quadrupol] -14421.124176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -12.143398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17662E-02 rms(broyden)= 0.17658E-02 rms(prec ) = 0.23211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 18.2260 10.4527 3.8746 2.4451 2.2308 1.8693 1.8693 1.5850 1.5850 1.5305 1.1569 1.1569 0.9309 0.7405 0.7405 0.7705 0.6595 0.5568 0.5568 0.6155 0.5792 0.4679 0.4271 0.1237 0.3660 0.3660 0.1615 0.1658 0.1680 0.1680 0.1947 0.2194 0.3303 0.3172 0.3172 0.3081 0.2884 0.2766 0.2713 0.2418 0.2418 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.50738223 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403404.71522983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04042676 PAW double counting = 61712.84488847 -60091.30346627 entropy T*S EENTRO = -0.00187577 eigenvalues EBANDS = -2495.11961224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64090057 eV energy without entropy = -416.63902480 energy(sigma->0) = -416.64027532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7181 total energy-change (2. order) :-0.7553953E-03 (-0.1994879E-05) number of electron 674.0000010 magnetization -0.0110133 augmentation part 200.2211962 magnetization -0.0077114 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.229945 electrons x Angstroem Tr[quadrupol] -14421.141373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001547 eV added-field ion interaction -12.238062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13929E-02 rms(broyden)= 0.13926E-02 rms(prec ) = 0.19451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 18.2730 10.6088 4.1406 2.4208 2.4208 1.8711 1.8711 1.5723 1.5723 1.6189 1.1682 1.1682 1.1104 0.7634 0.7634 0.7453 0.6842 0.5405 0.5405 0.6069 0.6069 0.5894 0.4754 0.1237 0.3893 0.3687 0.1615 0.1659 0.1681 0.1681 0.1947 0.3494 0.2190 0.3226 0.3159 0.3159 0.3001 0.2887 0.2764 0.2712 0.2419 0.2419 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.41269485 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403405.18437689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04050366 PAW double counting = 61712.79059331 -60091.24709811 entropy T*S EENTRO = -0.00187868 eigenvalues EBANDS = -2494.55868018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64165597 eV energy without entropy = -416.63977729 energy(sigma->0) = -416.64102974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6295 total energy-change (2. order) :-0.4625414E-03 (-0.1309710E-05) number of electron 674.0000010 magnetization -0.0031562 augmentation part 200.2212272 magnetization 0.0000181 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.231622 electrons x Angstroem Tr[quadrupol] -14421.163232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001570 eV added-field ion interaction -12.327305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73182E-03 rms(broyden)= 0.73113E-03 rms(prec ) = 0.90995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 14.4522 9.9527 4.1458 2.3525 2.1524 2.1524 1.6292 1.6292 1.7057 1.2212 1.2212 0.9414 0.9414 0.7937 0.5858 0.5858 0.6277 0.5889 0.5889 0.4540 0.4540 0.1233 0.3829 0.3829 0.3462 0.1615 0.1659 0.1681 0.1681 0.2093 0.3208 0.3148 0.2962 0.2913 0.2782 0.2711 0.2437 0.2437 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.32342927 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403405.70603425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04072939 PAW double counting = 61712.75271404 -60091.20866316 entropy T*S EENTRO = -0.00187781 eigenvalues EBANDS = -2493.94900207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64211851 eV energy without entropy = -416.64024070 energy(sigma->0) = -416.64149257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5329 total energy-change (2. order) :-0.9675937E-04 (-0.3125835E-06) number of electron 674.0000010 magnetization 0.0003776 augmentation part 200.2211630 magnetization 0.0015039 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.232821 electrons x Angstroem Tr[quadrupol] -14421.144212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction -13.085760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54686E-03 rms(broyden)= 0.54597E-03 rms(prec ) = 0.63107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 14.3801 10.4054 4.2194 2.3362 2.1759 2.1759 1.5531 1.5531 1.6754 1.2578 1.2578 1.0619 1.0619 0.8338 0.5845 0.5845 0.6292 0.5872 0.5872 0.4755 0.4584 0.1151 0.4117 0.3950 0.3584 0.1615 0.1663 0.1684 0.1684 0.2095 0.3281 0.3165 0.3165 0.2919 0.2919 0.2784 0.2715 0.2442 0.2442 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.56495747 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.09724787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04136458 PAW double counting = 61712.83750073 -60091.29417353 entropy T*S EENTRO = -0.00187798 eigenvalues EBANDS = -2492.79932475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64221527 eV energy without entropy = -416.64033729 energy(sigma->0) = -416.64158928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4857 total energy-change (2. order) :-0.9930914E-04 (-0.2226989E-06) number of electron 674.0000010 magnetization -0.0009961 augmentation part 200.2211862 magnetization -0.0008424 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.233625 electrons x Angstroem Tr[quadrupol] -14421.154646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -13.130976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38062E-03 rms(broyden)= 0.37937E-03 rms(prec ) = 0.44616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 14.3638 10.6843 4.1988 2.3387 2.2771 2.2771 1.5493 1.5493 1.6107 1.2013 1.2013 1.1996 1.1996 0.9136 0.7030 0.7030 0.6333 0.5640 0.5640 0.5302 0.4540 0.4540 0.1141 0.3877 0.3599 0.1615 0.1663 0.1683 0.1683 0.2093 0.2214 0.3316 0.3220 0.3164 0.3014 0.2917 0.2785 0.2717 0.2451 0.2451 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.51973047 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.36130760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04166286 PAW double counting = 61712.90300737 -60091.36044708 entropy T*S EENTRO = -0.00187619 eigenvalues EBANDS = -2492.48967047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64231458 eV energy without entropy = -416.64043838 energy(sigma->0) = -416.64168918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3905 total energy-change (2. order) :-0.9153397E-04 (-0.1261995E-06) number of electron 674.0000010 magnetization -0.0010098 augmentation part 200.2212726 magnetization -0.0005802 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.234316 electrons x Angstroem Tr[quadrupol] -14421.126237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001606 eV added-field ion interaction -13.868914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30560E-03 rms(broyden)= 0.30406E-03 rms(prec ) = 0.40222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 14.3552 10.8056 4.1873 2.5642 2.5642 2.3347 1.5301 1.5301 1.4747 1.1933 1.1933 1.2715 1.2715 1.0403 0.7897 0.5764 0.5764 0.6380 0.6380 0.6074 0.5168 0.4355 0.4355 0.1151 0.3885 0.3563 0.1616 0.1660 0.1683 0.1683 0.2017 0.2093 0.3350 0.3139 0.3139 0.2969 0.2895 0.2785 0.2711 0.2455 0.2455 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.78178327 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.51937584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04159678 PAW double counting = 61712.89374981 -60091.35143480 entropy T*S EENTRO = -0.00187461 eigenvalues EBANDS = -2491.59343680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64240611 eV energy without entropy = -416.64053150 energy(sigma->0) = -416.64178124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4782 total energy-change (2. order) :-0.7107381E-04 (-0.1453766E-06) number of electron 674.0000010 magnetization -0.0026001 augmentation part 200.2213477 magnetization -0.0021275 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.233137 electrons x Angstroem Tr[quadrupol] -14421.592488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -4.756405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12201E-02 rms(broyden)= 0.12197E-02 rms(prec ) = 0.17994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 14.3148 10.7856 4.1991 2.5201 2.5201 2.3492 1.5564 1.5564 1.7307 1.2673 1.2673 1.2576 1.2001 1.2001 0.8017 0.6777 0.5719 0.5719 0.6330 0.5963 0.5963 0.0325 0.5154 0.4082 0.4082 0.3751 0.3564 0.1613 0.1663 0.1676 0.1683 0.2000 0.2103 0.3335 0.3149 0.3030 0.2915 0.2838 0.2782 0.2713 0.2424 0.2478 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89430816 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.67869793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04169098 PAW double counting = 61712.91824572 -60091.37610400 entropy T*S EENTRO = -0.00187157 eigenvalues EBANDS = -2500.54663463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64247719 eV energy without entropy = -416.64060562 energy(sigma->0) = -416.64185333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2612 total energy-change (2. order) :-0.1764249E-04 (-0.1331993E-07) number of electron 674.0000010 magnetization -0.0006575 augmentation part 200.2213769 magnetization 0.0001819 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.232672 electrons x Angstroem Tr[quadrupol] -14421.803896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction -0.581684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11485E-02 rms(broyden)= 0.11481E-02 rms(prec ) = 0.17101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 12.1039 9.4570 3.9671 2.4032 2.4032 1.8784 1.8784 1.4367 1.4367 1.0380 1.0380 0.9957 0.7826 0.5845 0.5845 0.0230 0.6641 0.6641 0.6450 0.5911 0.5012 0.5012 0.4000 0.1615 0.1674 0.1682 0.1874 0.1998 0.3613 0.3534 0.3285 0.3138 0.3039 0.2424 0.2464 0.2450 0.2941 0.2843 0.2683 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06903591 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.65998444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04154700 PAW double counting = 61712.89115236 -60091.34895144 entropy T*S EENTRO = -0.00187068 eigenvalues EBANDS = -2504.74000961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64249483 eV energy without entropy = -416.64062415 energy(sigma->0) = -416.64187127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2247 total energy-change (2. order) : 0.2096349E-06 (-0.1368703E-08) number of electron 674.0000010 magnetization -0.0006575 augmentation part 200.2213769 magnetization 0.0001819 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.232663 electrons x Angstroem Tr[quadrupol] -14421.911027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction 1.500879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15159881 Ewald energy TEWEN = 353463.15595276 -Hartree energ DENC = -403406.68393233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04167229 PAW double counting = 61712.91194549 -60091.36983086 entropy T*S EENTRO = -0.00187201 eigenvalues EBANDS = -2506.79866209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64249462 eV energy without entropy = -416.64062261 energy(sigma->0) = -416.64187062 -------------------------------------------------------------------------------------------------------- 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 -73.8111 2 -73.8014 3 -73.8043 4 -73.8116 5 -73.8113 6 -73.8122 7 -73.8091 8 -73.8161 9 -73.8193 10 -73.8000 11 -73.8113 12 -73.7991 13 -73.8151 14 -73.8081 15 -73.8149 16 -73.8055 17 -74.3238 18 -74.3353 19 -74.3218 20 -74.3241 21 -74.3212 22 -74.3350 23 -74.3215 24 -74.3421 25 -74.3279 26 -74.3235 27 -74.3276 28 -74.3234 29 -74.3331 30 -74.3301 31 -74.3296 32 -74.3362 33 -74.3524 34 -74.3252 35 -74.3484 36 -74.3311 37 -74.3199 38 -74.3136 39 -74.3236 40 -74.3254 41 -74.3279 42 -74.3233 43 -74.3303 44 -74.3255 45 -74.3102 46 -74.3244 47 -74.3482 48 -74.3149 49 -73.8314 50 -73.7895 51 -73.8386 52 -73.8042 53 -73.8652 54 -73.7832 55 -73.8224 56 -73.8114 57 -73.8071 58 -73.8071 59 -73.8066 60 -73.8026 61 -73.8223 62 -73.8513 63 -73.7978 64 -73.8140 65 -40.4906 66 -39.7862 67 -39.7278 68 -40.1691 69 -76.6880 70 -76.3310 71 -76.5255 72 -76.6478 73 -94.9736 E-fermi : -0.1594 XC(G=0): -5.1485 alpha+bet : -5.3816 Fermi energy: -0.1593585757 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6107 1.00000 2 -21.4100 1.00000 3 -20.9328 1.00000 4 -20.7347 1.00000 5 -10.7808 1.00000 6 -10.2275 1.00000 7 -9.7551 1.00000 8 -8.6694 1.00000 9 -8.3953 1.00000 10 -7.9245 1.00000 11 -7.9216 1.00000 12 -7.9188 1.00000 13 -7.9174 1.00000 14 -7.9145 1.00000 15 -7.9106 1.00000 16 -7.2949 1.00000 17 -7.2368 1.00000 18 -7.0673 1.00000 19 -6.9897 1.00000 20 -6.9862 1.00000 21 -6.9852 1.00000 22 -6.8494 1.00000 23 -6.8486 1.00000 24 -6.8460 1.00000 25 -6.8451 1.00000 26 -6.8363 1.00000 27 -6.8325 1.00000 28 -6.8244 1.00000 29 -6.8226 1.00000 30 -6.8205 1.00000 31 -6.8180 1.00000 32 -6.6321 1.00000 33 -6.3871 1.00000 34 -6.3841 1.00000 35 -6.3828 1.00000 36 -6.1055 1.00000 37 -6.0904 1.00000 38 -6.0864 1.00000 39 -6.0836 1.00000 40 -6.0791 1.00000 41 -6.0775 1.00000 42 -6.0758 1.00000 43 -6.0745 1.00000 44 -6.0724 1.00000 45 -6.0718 1.00000 46 -6.0685 1.00000 47 -6.0670 1.00000 48 -6.0652 1.00000 49 -6.0613 1.00000 50 -6.0611 1.00000 51 -5.9832 1.00000 52 -5.9798 1.00000 53 -5.9748 1.00000 54 -5.9231 1.00000 55 -5.9165 1.00000 56 -5.9150 1.00000 57 -5.9128 1.00000 58 -5.9112 1.00000 59 -5.9076 1.00000 60 -5.7581 1.00000 61 -5.7369 1.00000 62 -5.7217 1.00000 63 -5.7190 1.00000 64 -5.7168 1.00000 65 -5.7105 1.00000 66 -5.6020 1.00000 67 -5.6002 1.00000 68 -5.5930 1.00000 69 -5.5910 1.00000 70 -5.5893 1.00000 71 -5.5870 1.00000 72 -5.4675 1.00000 73 -5.2720 1.00000 74 -5.2478 1.00000 75 -5.2460 1.00000 76 -5.2433 1.00000 77 -5.2416 1.00000 78 -5.2350 1.00000 79 -5.1781 1.00000 80 -5.1505 1.00000 81 -5.1357 1.00000 82 -5.1116 1.00000 83 -5.0948 1.00000 84 -5.0863 1.00000 85 -5.0789 1.00000 86 -5.0776 1.00000 87 -5.0751 1.00000 88 -5.0549 1.00000 89 -5.0451 1.00000 90 -5.0414 1.00000 91 -5.0384 1.00000 92 -5.0376 1.00000 93 -5.0359 1.00000 94 -4.9985 1.00000 95 -4.6531 1.00000 96 -4.6442 1.00000 97 -4.6330 1.00000 98 -4.6293 1.00000 99 -4.6249 1.00000 100 -4.6200 1.00000 101 -4.5872 1.00000 102 -4.5806 1.00000 103 -4.5772 1.00000 104 -4.5733 1.00000 105 -4.5712 1.00000 106 -4.5694 1.00000 107 -4.5687 1.00000 108 -4.5669 1.00000 109 -4.5654 1.00000 110 -4.5638 1.00000 111 -4.5575 1.00000 112 -4.5367 1.00000 113 -4.4499 1.00000 114 -4.4404 1.00000 115 -4.4371 1.00000 116 -4.4363 1.00000 117 -4.4337 1.00000 118 -4.4318 1.00000 119 -4.2315 1.00000 120 -4.1771 1.00000 121 -4.1532 1.00000 122 -4.1518 1.00000 123 -4.1456 1.00000 124 -4.1377 1.00000 125 -4.1339 1.00000 126 -4.1311 1.00000 127 -4.1282 1.00000 128 -4.0637 1.00000 129 -4.0619 1.00000 130 -4.0561 1.00000 131 -4.0230 1.00000 132 -4.0078 1.00000 133 -4.0000 1.00000 134 -3.9942 1.00000 135 -3.9893 1.00000 136 -3.9801 1.00000 137 -3.9783 1.00000 138 -3.9651 1.00000 139 -3.8556 1.00000 140 -3.8442 1.00000 141 -3.8428 1.00000 142 -3.8403 1.00000 143 -3.8367 1.00000 144 -3.8287 1.00000 145 -3.8244 1.00000 146 -3.8238 1.00000 147 -3.8074 1.00000 148 -3.7129 1.00000 149 -3.7112 1.00000 150 -3.6810 1.00000 151 -3.6154 1.00000 152 -3.6121 1.00000 153 -3.6074 1.00000 154 -3.6031 1.00000 155 -3.6022 1.00000 156 -3.5848 1.00000 157 -3.5203 1.00000 158 -3.5165 1.00000 159 -3.5099 1.00000 160 -3.4332 1.00000 161 -3.3844 1.00000 162 -3.3575 1.00000 163 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WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.709E+01 0.235E-03 0.763E-04 -.973E-02 ----------------------------------------------------------------------------------------------- -.684E+02 -.358E+02 -.199E+02 -.171E-12 -.114E-12 -.102E-10 0.684E+02 0.358E+02 0.172E+02 -.769E-04 0.612E-03 0.274E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00194 6.36612 0.01968 0.002324 -0.002146 -0.006700 9.61870 8.76658 0.01600 -0.000013 -0.001841 0.002428 8.23241 6.36685 0.01872 -0.000525 -0.001418 -0.010623 6.84445 8.76715 0.02583 0.000709 -0.002585 -0.006744 12.38707 3.96465 0.02077 0.005364 -0.002241 -0.006306 11.00380 1.56236 0.03038 0.001241 -0.001300 0.002290 9.61792 3.96444 0.02205 -0.000351 -0.002274 -0.010978 2.68880 1.56536 0.02147 0.000044 0.002796 0.000736 15.15995 8.76641 0.03074 0.004486 -0.002128 -0.003342 13.77193 6.36757 0.01642 0.003270 -0.001980 -0.001856 12.38724 8.76593 0.02269 0.002618 -0.002288 0.002981 5.45884 6.36651 0.01584 0.002526 -0.000555 -0.006414 8.23092 1.56240 0.02642 0.001534 0.000240 -0.003620 6.84665 3.96359 0.01996 0.000726 -0.000058 -0.010313 5.45997 1.56319 0.02567 0.001034 -0.001283 -0.004597 4.07335 3.96401 0.01624 -0.000072 0.000704 -0.010927 12.38783 7.16125 2.31746 0.002779 -0.002908 -0.006737 11.00378 4.75780 2.31668 0.005763 -0.002491 -0.020577 9.61861 7.16425 2.31362 0.004476 -0.004627 -0.008917 13.77403 4.76045 2.30782 0.002084 -0.002667 -0.006185 11.00366 9.56080 2.32328 0.003411 0.003359 -0.006873 4.07769 2.36191 2.31945 0.001573 0.005068 -0.006801 8.23491 9.56574 2.31448 -0.004777 0.005214 -0.019365 12.39333 2.35831 2.32224 -0.007211 0.007760 0.003548 8.23224 4.76045 2.31088 -0.003935 -0.005909 -0.010788 6.84378 7.16146 2.31275 0.000328 -0.003269 -0.004635 5.45886 4.75925 2.30675 0.000098 -0.000742 -0.019044 15.16017 7.15922 2.31629 0.000143 0.000833 -0.006491 9.61909 2.35589 2.32112 -0.004411 0.007362 -0.000779 13.77340 9.56075 2.32618 0.003301 -0.001118 -0.003523 6.84587 2.35912 2.32145 0.005452 0.006230 -0.009461 16.54729 9.55542 2.33399 -0.000667 0.004744 -0.008320 5.46102 3.15296 4.57290 0.008670 -0.000804 -0.008260 4.06931 5.55325 4.55344 -0.004728 0.003518 0.001608 2.68498 3.15294 4.57472 -0.006154 -0.000394 -0.006247 12.38427 5.55114 4.56834 0.003130 0.001177 -0.009804 6.84626 0.75649 4.58640 0.002375 0.000458 -0.004832 11.00232 7.95749 4.58018 0.001873 0.002316 -0.011730 4.07320 0.75885 4.58174 -0.000042 -0.001507 -0.006685 13.77387 7.96196 4.57646 0.001861 0.004281 -0.004261 9.62247 5.55338 4.56393 0.004329 -0.004751 -0.027309 8.24015 3.15170 4.57017 -0.016374 -0.001706 -0.025168 6.84611 5.55557 4.55421 -0.010227 -0.005027 -0.028140 11.00579 3.14646 4.57814 0.005570 0.000523 -0.017671 8.23122 7.97227 4.56055 -0.001740 0.033024 -0.046062 1.30073 0.75529 4.58583 -0.002117 0.002955 -0.008425 5.45946 7.95200 4.58849 0.002192 0.003476 -0.015365 9.61864 0.75266 4.59000 -0.002669 0.004550 -0.006219 6.84688 3.93941 6.83993 -0.041697 -0.016139 -0.114744 5.45580 1.54429 6.88500 0.003041 -0.002761 -0.013897 4.05359 3.94177 6.84249 -0.005059 -0.015119 -0.031088 8.23136 1.54856 6.88817 0.000639 -0.008689 -0.035806 5.45553 6.35045 6.84434 -0.007035 0.023880 -0.035673 15.15424 8.75421 6.89162 -0.001018 0.002400 -0.013385 13.75450 6.35979 6.84184 -0.003526 -0.001590 -0.004539 12.38484 8.75557 6.88613 -0.001869 0.007021 -0.013747 2.68014 1.54569 6.88490 0.004491 0.003448 -0.018246 12.37885 3.95013 6.87697 0.005062 0.004248 -0.012840 10.99917 1.54884 6.89168 0.000618 0.001423 -0.020867 9.62523 3.94648 6.86761 0.062054 0.003940 -0.156081 9.61681 8.75788 6.87992 -0.003332 -0.001367 -0.018601 8.24499 6.37627 6.81351 0.030923 0.051770 -0.077438 6.84666 8.75740 6.88433 -0.000201 -0.001684 -0.017401 11.00205 6.35478 6.87667 -0.012772 -0.007196 -0.020049 8.20846 3.97704 9.52320 1.017262 -0.917388 -0.953400 8.18657 5.45208 8.71747 0.253903 -0.383720 0.052064 5.54479 4.87597 9.57032 0.237771 -0.152154 0.139709 4.71305 6.16858 9.55401 -0.163561 0.294521 0.151759 7.77233 4.82363 9.38109 -1.331963 2.273845 -0.720419 4.70927 5.25310 9.23329 -0.061759 -0.012167 -0.021959 8.54704 3.30179 10.91145 -0.191454 -0.880551 1.491509 6.38427 4.50956 11.47598 -0.405563 -0.534044 0.564113 7.82429 4.40549 11.56698 0.595774 0.227502 0.334532 ----------------------------------------------------------------------------------- total drift: -0.000213 0.000224 0.004666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3572552751 eV energy without entropy= -454.3553832684 energy(sigma->0) = -454.35663127 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 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 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.198 7.837 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.202 7.842 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.218 7.801 50 0.374 0.213 7.205 7.793 51 0.367 0.212 7.210 7.789 52 0.375 0.214 7.203 7.793 53 0.365 0.216 7.209 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.213 7.805 61 0.376 0.216 7.201 7.793 62 0.386 0.228 7.222 7.836 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.793 65 1.194 0.799 0.423 2.417 66 1.148 0.674 0.334 2.156 67 1.165 0.650 0.355 2.169 68 1.185 0.639 0.357 2.181 69 0.148 0.645 0.000 0.793 70 0.148 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.626 0.000 0.780 73 0.524 0.688 0.109 1.321 -------------------------------------------------- tot 29.51 21.60 462.45 513.56 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): 5864.042 User time (sec): 4650.254 System time (sec): 1213.789 Elapsed time (sec): 5866.559 Maximum memory used (kb): 212784. Average memory used (kb): N/A Minor page faults: 143518 Major page faults: 8 Voluntary context switches: 3406