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 2024.09.30 08:48:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 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 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 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 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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 0.000- 8 2.77 5 2.77 15 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 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 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 27 2.77 35 2.77 31 2.77 23 2.77 20 2.77 24 2.77 21 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 18 2.77 22 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 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 27 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 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 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.77 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 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 29 2.77 27 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 30 2.77 29 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 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 43 2.78 33 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 34 2.77 44 2.77 38 2.78 55 2.78 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 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 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 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.79 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 62 2.78 34 2.78 42 2.78 41 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 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 32 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 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 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 49 2.79 53 2.79 55 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.235- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 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 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 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 2.79 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 2.80 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.411 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.421 0.326- 69 1.03 66 1.62 66 0.459 0.570 0.299- 69 1.02 65 1.62 62 2.11 60 2.76 67 0.247 0.508 0.330- 70 0.98 68 1.56 68 0.102 0.644 0.330- 70 0.98 67 1.56 69 0.438 0.510 0.321- 66 1.02 65 1.03 70 0.152 0.549 0.318- 68 0.98 67 0.98 71 0.597 0.333 0.382- 72 0.351 0.456 0.398- 73 0.478 0.464 0.397- 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) 0.660864570 0.662987380 0.000643630 0.411078030 0.913005670 0.000566090 0.410981380 0.663078160 0.000580470 0.160815830 0.913053860 0.000859270 0.910883690 0.412885780 0.000680790 0.911158180 0.162697030 0.001053490 0.661062500 0.412857530 0.000701000 0.160972340 0.163058640 0.000737230 0.910930160 0.912987790 0.001051670 0.910644000 0.663151730 0.000552510 0.660846190 0.912942400 0.000800160 0.160875850 0.663047410 0.000511990 0.661049740 0.162731750 0.000893530 0.411134470 0.412806960 0.000639100 0.411090690 0.162780680 0.000851350 0.160972590 0.412866120 0.000490820 0.744466750 0.745800460 0.079738380 0.744780770 0.495492000 0.079652970 0.494543400 0.746091070 0.079584100 0.994522490 0.495772650 0.079411760 0.494612350 0.995796890 0.079946170 0.244753100 0.246026340 0.079775310 0.244533310 0.996307710 0.079599930 0.994894650 0.245701150 0.079939710 0.494569040 0.495764240 0.079484890 0.244382500 0.745806820 0.079587570 0.244494100 0.495691000 0.079328060 0.994593510 0.745620220 0.079712300 0.744825220 0.245446540 0.079888850 0.744486160 0.995733060 0.080052930 0.494631240 0.245741340 0.079851020 0.994890400 0.995204960 0.080317030 0.328394970 0.328300510 0.157291530 0.077787400 0.578399370 0.156727330 0.077927460 0.328365030 0.157419620 0.827954860 0.578163300 0.157182270 0.578142320 0.078788310 0.157825810 0.577993820 0.828793440 0.157584650 0.327869430 0.079004520 0.157652920 0.827728610 0.829239500 0.157504770 0.578738660 0.578339710 0.156950690 0.578896240 0.328242530 0.157210350 0.328087830 0.578513660 0.156657440 0.828815410 0.327744140 0.157492600 0.327131560 0.830571740 0.156796820 0.077926970 0.078664880 0.157791660 0.078354710 0.828142240 0.157897120 0.828297160 0.078428020 0.157953560 0.412122120 0.410077800 0.235032560 0.411735610 0.160814200 0.236902820 0.160532810 0.410264240 0.235358030 0.661809330 0.161246620 0.236982980 0.161166380 0.661490180 0.235499110 0.910950210 0.911748430 0.237157020 0.909351580 0.662320470 0.235476400 0.661037500 0.911966170 0.236954360 0.161279570 0.160971020 0.236878060 0.910837550 0.411431220 0.236630430 0.911404410 0.161314480 0.237104900 0.663065090 0.410960570 0.235856140 0.411309050 0.912082050 0.236710260 0.411463320 0.664830860 0.234000050 0.161495780 0.912013460 0.236874200 0.661330470 0.661729520 0.236576960 0.532937240 0.421036780 0.325500420 0.459466210 0.569838100 0.299362310 0.246619550 0.508460910 0.329942850 0.101579490 0.644131600 0.329580850 0.437583800 0.509501200 0.320619120 0.151514090 0.548921450 0.317892610 0.597346400 0.332780110 0.382071530 0.350544740 0.456009760 0.398113210 0.478295200 0.463741990 0.397281000 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) 0.66086457 0.66298738 0.00064363 0.41107803 0.91300567 0.00056609 0.41098138 0.66307816 0.00058047 0.16081583 0.91305386 0.00085927 0.91088369 0.41288578 0.00068079 0.91115818 0.16269703 0.00105349 0.66106250 0.41285753 0.00070100 0.16097234 0.16305864 0.00073723 0.91093016 0.91298779 0.00105167 0.91064400 0.66315173 0.00055251 0.66084619 0.91294240 0.00080016 0.16087585 0.66304741 0.00051199 0.66104974 0.16273175 0.00089353 0.41113447 0.41280696 0.00063910 0.41109069 0.16278068 0.00085135 0.16097259 0.41286612 0.00049082 0.74446675 0.74580046 0.07973838 0.74478077 0.49549200 0.07965297 0.49454340 0.74609107 0.07958410 0.99452249 0.49577265 0.07941176 0.49461235 0.99579689 0.07994617 0.24475310 0.24602634 0.07977531 0.24453331 0.99630771 0.07959993 0.99489465 0.24570115 0.07993971 0.49456904 0.49576424 0.07948489 0.24438250 0.74580682 0.07958757 0.24449410 0.49569100 0.07932806 0.99459351 0.74562022 0.07971230 0.74482522 0.24544654 0.07988885 0.74448616 0.99573306 0.08005293 0.49463124 0.24574134 0.07985102 0.99489040 0.99520496 0.08031703 0.32839497 0.32830051 0.15729153 0.07778740 0.57839937 0.15672733 0.07792746 0.32836503 0.15741962 0.82795486 0.57816330 0.15718227 0.57814232 0.07878831 0.15782581 0.57799382 0.82879344 0.15758465 0.32786943 0.07900452 0.15765292 0.82772861 0.82923950 0.15750477 0.57873866 0.57833971 0.15695069 0.57889624 0.32824253 0.15721035 0.32808783 0.57851366 0.15665744 0.82881541 0.32774414 0.15749260 0.32713156 0.83057174 0.15679682 0.07792697 0.07866488 0.15779166 0.07835471 0.82814224 0.15789712 0.82829716 0.07842802 0.15795356 0.41212212 0.41007780 0.23503256 0.41173561 0.16081420 0.23690282 0.16053281 0.41026424 0.23535803 0.66180933 0.16124662 0.23698298 0.16116638 0.66149018 0.23549911 0.91095021 0.91174843 0.23715702 0.90935158 0.66232047 0.23547640 0.66103750 0.91196617 0.23695436 0.16127957 0.16097102 0.23687806 0.91083755 0.41143122 0.23663043 0.91140441 0.16131448 0.23710490 0.66306509 0.41096057 0.23585614 0.41130905 0.91208205 0.23671026 0.41146332 0.66483086 0.23400005 0.16149578 0.91201346 0.23687420 0.66133047 0.66172952 0.23657696 0.53293724 0.42103678 0.32550042 0.45946621 0.56983810 0.29936231 0.24661955 0.50846091 0.32994285 0.10157949 0.64413160 0.32958085 0.43758380 0.50950120 0.32061912 0.15151409 0.54892145 0.31789261 0.59734640 0.33278011 0.38207153 0.35054474 0.45600976 0.39811321 0.47829520 0.46374199 0.39728100 position of ions in cartesian coordinates (Angst): 11.00217558 6.36569745 0.01869900 9.61878111 8.76625716 0.01644628 8.23224912 6.36656908 0.01686405 6.84441652 8.76671985 0.02496387 12.38768680 3.96433784 0.01977859 11.00382143 1.56214145 0.03060643 9.61778790 3.96406659 0.02036574 2.68859136 1.56561346 0.02141831 15.16049208 8.76608548 0.03055355 13.77236595 6.36727546 0.01605175 12.38758474 8.76564967 0.02324658 5.45918391 6.36627383 0.01487454 8.23108688 1.56247482 0.02595920 6.84658074 3.96358104 0.01856740 5.46008738 1.56294462 0.02473377 4.07338919 3.96414907 0.01425950 12.38813460 7.16083025 2.31659227 11.00404389 4.75748446 2.31411090 9.61887064 7.16362055 2.31211006 13.77446088 4.76017914 2.30710317 11.00386660 9.56118007 2.32262907 4.07738741 2.36223085 2.31766517 8.23409725 9.56608472 2.31256996 12.39232833 2.35910853 2.32244139 8.23148085 4.76009839 2.30922777 6.84378628 7.16089131 2.31221087 5.45851925 4.75939517 2.30467148 15.16026557 7.15909967 2.31583458 9.61842240 2.35666388 2.32096378 13.77383846 9.56056720 2.32573070 6.84618122 2.35949442 2.31986473 16.54711748 9.55549663 2.33340345 5.46079905 3.15218929 4.56969833 4.06874855 5.55352259 4.55330696 2.68424873 3.15280878 4.57341966 12.38447077 5.55125596 4.56652407 6.84656450 0.75648882 4.58522046 11.00253340 7.95769037 4.57821418 4.07301280 0.75856477 4.58019758 13.77379051 7.96197323 4.57589347 9.62241385 5.55294977 4.55979611 8.23775992 3.15163259 4.56733986 6.84443770 5.55461995 4.55127649 11.00582572 3.14684728 4.57553990 8.23110678 7.97476478 4.55532581 1.30004321 0.75530371 4.58422832 5.45947516 7.95143785 4.58729218 9.61800870 0.75302949 4.58893190 6.84240176 3.93737692 6.82826277 5.45633646 1.54406339 6.88259833 4.05409001 3.93916703 6.83771846 8.23127564 1.54821529 6.88492717 5.45377256 6.35132203 6.84181717 15.15384404 8.75418572 6.88998345 13.75342898 6.35929409 6.84115739 12.38429410 8.75627636 6.88409569 2.68042497 1.54556910 6.88187899 12.37911197 3.95037183 6.87468474 10.99888726 1.54886685 6.88846924 9.62947471 3.94585286 6.85218975 9.61622237 8.75738898 6.87700400 8.24730834 6.38339769 6.79826586 6.84618765 8.75673042 6.88176685 11.00036808 6.35362006 6.87313131 8.24261734 4.04259996 9.45657231 8.25292400 5.47132125 8.69719717 5.55287325 4.88200593 9.58563561 4.69691232 6.18465299 9.57511864 7.67584139 4.89199431 9.31475877 4.72273956 5.27048927 9.23554708 8.46746883 3.19520033 11.10009950 6.41432105 4.37839430 11.56614900 7.87354072 4.45263559 11.54197129 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225611E+04 (-0.2538567E+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] -14399.782510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005077 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738071 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403810.42625791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80347684 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00401005 eigenvalues EBANDS = 2470.87932298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.61121089 eV energy without entropy = 4225.60720083 energy(sigma->0) = 4225.60987420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329661E+04 (-0.3928542E+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] -14399.782510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005077 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738071 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403810.42625791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80347684 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00237317 eigenvalues EBANDS = -1858.78051027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.05025925 eV energy without entropy = -104.05263242 energy(sigma->0) = -104.05105031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3228025E+03 (-0.3018684E+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] -14399.782510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005077 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738071 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403810.42625791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80347684 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01080313 eigenvalues EBANDS = -2181.59142828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.85274730 eV energy without entropy = -426.86355043 energy(sigma->0) = -426.85634834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8590745E+01 (-0.8486212E+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] -14399.782510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005077 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738071 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403810.42625791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80347684 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01081700 eigenvalues EBANDS = -2190.18218720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44349234 eV energy without entropy = -435.45430935 energy(sigma->0) = -435.44709801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2925843E+00 (-0.2918157E+00) number of electron 674.0000009 magnetization 69.8701645 augmentation part 188.2959659 magnetization 53.6374690 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.782510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99469E+01 rms(broyden)= 0.99465E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738071 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403810.42625791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80347684 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088536 eigenvalues EBANDS = -2190.47483986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73607664 eV energy without entropy = -435.74696200 energy(sigma->0) = -435.73970510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4662444E+02 (-0.1106755E+02) number of electron 674.0000009 magnetization 67.4027464 augmentation part 199.5784057 magnetization 49.8610220 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.889887 electrons x Angstroem Tr[quadrupol] -14386.214972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023167 eV added-field ion interaction 7.550770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74576E+01 rms(broyden)= 0.74567E+01 rms(prec ) = 0.80516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17990674 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -402963.55202470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35855675 PAW double counting = 52061.82505912 -50353.84589533 entropy T*S EENTRO = 0.00262672 eigenvalues EBANDS = -2912.92121821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.11163439 eV energy without entropy = -389.11426111 energy(sigma->0) = -389.11250996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.4324807E+03 (-0.4571640E+02) number of electron 674.0000008 magnetization 66.0097811 augmentation part 181.3895070 magnetization 45.4707040 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.764348 electrons x Angstroem Tr[quadrupol] -14408.073515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.338613 eV added-field ion interaction -77.578383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15285E+02 rms(broyden)= 0.15285E+02 rms(prec ) = 0.20628E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5650 0.9920 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.73530779 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403790.72530696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06611045 PAW double counting = 55693.19755482 -54015.11204203 entropy T*S EENTRO = -0.00825373 eigenvalues EBANDS = -2391.58702971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.59230485 eV energy without entropy = -821.58405112 energy(sigma->0) = -821.58955361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9921 total energy-change (2. order) : 0.3280482E+03 (-0.1046960E+02) number of electron 674.0000009 magnetization 62.9404766 augmentation part 194.9654661 magnetization 51.8947826 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.288592 electrons x Angstroem Tr[quadrupol] -14404.603288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048577 eV added-field ion interaction 30.157192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90266E+01 rms(broyden)= 0.90262E+01 rms(prec ) = 0.10147E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6114 1.3535 0.3252 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.76091827 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403615.32225756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.60384030 PAW double counting = 57578.10709382 -55923.36798644 entropy T*S EENTRO = 0.01358619 eigenvalues EBANDS = -2324.18067771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.54412862 eV energy without entropy = -493.55771481 energy(sigma->0) = -493.54865735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.6559509E+02 (-0.7103741E+01) number of electron 674.0000009 magnetization 60.0073266 augmentation part 199.9121263 magnetization 50.4535220 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.864990 electrons x Angstroem Tr[quadrupol] -14382.332110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021889 eV added-field ion interaction -25.405163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62491E+01 rms(broyden)= 0.62489E+01 rms(prec ) = 0.85659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.7256 0.6685 0.3445 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.22525147 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -402908.33673173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.72232618 PAW double counting = 60593.72650740 -58971.65848210 entropy T*S EENTRO = -0.00555676 eigenvalues EBANDS = -2883.46370306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.94903409 eV energy without entropy = -427.94347732 energy(sigma->0) = -427.94718183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.5837652E+02 (-0.3485968E+01) number of electron 674.0000009 magnetization 57.6175661 augmentation part 200.0447224 magnetization 42.6656627 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.625076 electrons x Angstroem Tr[quadrupol] -14408.656618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077259 eV added-field ion interaction -57.426474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25632E+01 rms(broyden)= 0.25630E+01 rms(prec ) = 0.33266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7361 1.8711 0.6830 0.6830 0.3225 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.14857072 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403567.82962705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.80718163 PAW double counting = 61237.93224072 -59611.09423441 entropy T*S EENTRO = -0.00826244 eigenvalues EBANDS = -2144.36973502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.57251135 eV energy without entropy = -369.56424891 energy(sigma->0) = -369.56975720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.6607996E+01 (-0.1412463E+01) number of electron 674.0000010 magnetization 56.1856590 augmentation part 201.3434556 magnetization 39.2305421 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.077019 electrons x Angstroem Tr[quadrupol] -14408.293190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 2.721690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34105E+01 rms(broyden)= 0.34098E+01 rms(prec ) = 0.43848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 2.1580 0.6561 0.5309 0.5309 0.3008 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37382047 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403486.31252105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75638120 PAW double counting = 61876.00012650 -60254.39751540 entropy T*S EENTRO = -0.01120080 eigenvalues EBANDS = -2285.43095266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18050723 eV energy without entropy = -376.16930642 energy(sigma->0) = -376.17677363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.4989668E+01 (-0.3928840E+00) number of electron 674.0000010 magnetization 55.0196718 augmentation part 201.0674471 magnetization 39.2829705 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.378959 electrons x Angstroem Tr[quadrupol] -14404.575201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004201 eV added-field ion interaction 15.652902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18560E+01 rms(broyden)= 0.18559E+01 rms(prec ) = 0.22175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.1030 0.6008 0.6008 0.5703 0.5703 0.1209 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.30100378 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403419.51254549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00937153 PAW double counting = 62459.38580477 -60843.55584626 entropy T*S EENTRO = -0.01132626 eigenvalues EBANDS = -2353.64865573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.19083914 eV energy without entropy = -371.17951288 energy(sigma->0) = -371.18706372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.1579250E+01 (-0.1746832E+00) number of electron 674.0000009 magnetization 54.1226496 augmentation part 201.0138970 magnetization 39.0011593 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.370397 electrons x Angstroem Tr[quadrupol] -14400.905415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004014 eV added-field ion interaction 16.404351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14924E+01 rms(broyden)= 0.14924E+01 rms(prec ) = 0.15962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.0502 0.6651 0.6651 0.5946 0.5946 0.1209 0.2882 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.05264126 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403348.99507124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08203634 PAW double counting = 62327.29045320 -60709.82335070 entropy T*S EENTRO = -0.01245807 eigenvalues EBANDS = -2426.20569489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.77008958 eV energy without entropy = -372.75763150 energy(sigma->0) = -372.76593689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) :-0.2455666E+01 (-0.8385809E-01) number of electron 674.0000009 magnetization 52.5176090 augmentation part 200.9356313 magnetization 36.4949455 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.387386 electrons x Angstroem Tr[quadrupol] -14399.739977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004390 eV added-field ion interaction 16.000970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10320E+01 rms(broyden)= 0.10320E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 2.0508 0.9163 0.9163 0.5068 0.5068 0.5458 0.3018 0.1209 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.64888323 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403328.55280770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.51842770 PAW double counting = 62177.48241912 -60557.95855160 entropy T*S EENTRO = -0.00978245 eigenvalues EBANDS = -2448.19569867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.22575586 eV energy without entropy = -375.21597340 energy(sigma->0) = -375.22249504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.5004215E+01 (-0.1019361E+00) number of electron 674.0000009 magnetization 48.1354240 augmentation part 200.8456144 magnetization 32.4629907 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.514219 electrons x Angstroem Tr[quadrupol] -14398.511629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007736 eV added-field ion interaction 13.568626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99686E+00 rms(broyden)= 0.99684E+00 rms(prec ) = 0.10415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.1117 1.3321 1.3321 0.6712 0.5416 0.5416 0.1209 0.3426 0.2944 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21319374 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403318.32253218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.93877632 PAW double counting = 62166.08647468 -60545.86163955 entropy T*S EENTRO = -0.00900255 eigenvalues EBANDS = -2458.11659599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.22997100 eV energy without entropy = -380.22096845 energy(sigma->0) = -380.22697015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.9830603E+01 (-0.3356377E+00) number of electron 674.0000009 magnetization 46.4485321 augmentation part 200.6129860 magnetization 31.6581295 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.629344 electrons x Angstroem Tr[quadrupol] -14395.496914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011587 eV added-field ion interaction 33.505912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11963E+01 rms(broyden)= 0.11962E+01 rms(prec ) = 0.14031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 1.9701 1.6074 0.9564 0.9564 0.5701 0.5701 0.5002 0.1209 0.2979 0.2508 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.14662885 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403259.62031332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.53059426 PAW double counting = 62274.92163012 -60654.99176794 entropy T*S EENTRO = -0.01125312 eigenvalues EBANDS = -2539.87744699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.06057363 eV energy without entropy = -390.04932051 energy(sigma->0) = -390.05682259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.9270852E+00 (-0.9050910E-01) number of electron 674.0000009 magnetization 45.6485059 augmentation part 200.4548637 magnetization 31.1423073 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.622084 electrons x Angstroem Tr[quadrupol] -14395.775442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011321 eV added-field ion interaction 36.831563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90058E+00 rms(broyden)= 0.90057E+00 rms(prec ) = 0.10514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 1.8212 1.8212 0.9985 0.9985 0.5792 0.5792 0.5222 0.1209 0.2979 0.2751 0.2751 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.47254481 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403271.41033501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.46898893 PAW double counting = 62205.28104647 -60584.27312315 entropy T*S EENTRO = -0.01048335 eigenvalues EBANDS = -2533.35765201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.98765880 eV energy without entropy = -390.97717545 energy(sigma->0) = -390.98416435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.1058395E+01 (-0.2345160E-01) number of electron 674.0000009 magnetization 43.8162011 augmentation part 200.3483384 magnetization 29.7350282 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.635402 electrons x Angstroem Tr[quadrupol] -14396.614686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011811 eV added-field ion interaction 39.515827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69523E+00 rms(broyden)= 0.69522E+00 rms(prec ) = 0.75921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.0045 2.0045 0.8592 0.8592 0.5817 0.5817 0.5991 0.5991 0.1209 0.3058 0.3102 0.2277 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.15631971 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403289.92285422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.61295956 PAW double counting = 62143.85108521 -60522.22660810 entropy T*S EENTRO = -0.00825409 eigenvalues EBANDS = -2518.35005633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.04605374 eV energy without entropy = -392.03779965 energy(sigma->0) = -392.04330237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2729200E+01 (-0.3899405E-01) number of electron 674.0000009 magnetization 41.3319864 augmentation part 200.3805018 magnetization 27.9339445 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.651315 electrons x Angstroem Tr[quadrupol] -14396.489092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012410 eV added-field ion interaction 42.448754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70334E+00 rms(broyden)= 0.70334E+00 rms(prec ) = 0.77271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.1433 2.1433 0.9460 0.9460 0.7654 0.7654 0.5504 0.5504 0.1209 0.3686 0.3116 0.3019 0.2304 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.08864697 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403283.25511527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.57231541 PAW double counting = 62076.77708535 -60455.08496624 entropy T*S EENTRO = -0.01204252 eigenvalues EBANDS = -2528.70253242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.77525420 eV energy without entropy = -394.76321168 energy(sigma->0) = -394.77124002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.2608343E+01 (-0.5183827E-01) number of electron 674.0000009 magnetization 36.9413845 augmentation part 200.4318561 magnetization 24.4291604 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.635310 electrons x Angstroem Tr[quadrupol] -14396.102320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011808 eV added-field ion interaction 37.614603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75444E+00 rms(broyden)= 0.75444E+00 rms(prec ) = 0.85973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 2.4377 2.4377 1.2076 1.2076 0.7121 0.7121 0.5630 0.5630 0.4952 0.1209 0.3109 0.2982 0.2776 0.1931 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.25509828 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403278.33602339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.74674268 PAW double counting = 62016.25658496 -60394.53670874 entropy T*S EENTRO = -0.01103646 eigenvalues EBANDS = -2529.59960870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.38359685 eV energy without entropy = -397.37256039 energy(sigma->0) = -397.37991803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12790 total energy-change (2. order) :-0.4193356E+01 (-0.1442727E+00) number of electron 674.0000009 magnetization 32.3157869 augmentation part 200.3441086 magnetization 21.2257441 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.537028 electrons x Angstroem Tr[quadrupol] -14396.817330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008437 eV added-field ion interaction 26.988776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63327E+00 rms(broyden)= 0.63326E+00 rms(prec ) = 0.72278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 3.4504 2.3931 1.3690 1.3690 0.6819 0.6819 0.5712 0.5712 0.5328 0.5328 0.1209 0.3198 0.3010 0.2475 0.1930 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.63264261 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403304.31163688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80858046 PAW double counting = 61875.70366779 -60252.93884757 entropy T*S EENTRO = -0.01205102 eigenvalues EBANDS = -2495.30066279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.57695287 eV energy without entropy = -401.56490186 energy(sigma->0) = -401.57293587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13056 total energy-change (2. order) :-0.4474682E+01 (-0.1489102E+00) number of electron 674.0000009 magnetization 26.9522415 augmentation part 200.1292256 magnetization 17.5445592 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.391231 electrons x Angstroem Tr[quadrupol] -14398.584708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004478 eV added-field ion interaction 18.494355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50703E+00 rms(broyden)= 0.50701E+00 rms(prec ) = 0.54677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 4.8539 2.2304 1.4832 1.4832 0.7418 0.7418 0.5690 0.5690 0.5826 0.5826 0.1209 0.3098 0.2992 0.2931 0.2399 0.1932 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.14218062 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403347.98048624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.42396942 PAW double counting = 61762.10191612 -60138.26591848 entropy T*S EENTRO = -0.01486362 eigenvalues EBANDS = -2445.29978743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.05163508 eV energy without entropy = -406.03677146 energy(sigma->0) = -406.04668054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13103 total energy-change (2. order) :-0.4032740E+01 (-0.1487426E+00) number of electron 674.0000009 magnetization 23.8240253 augmentation part 199.9561688 magnetization 16.5475219 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.206750 electrons x Angstroem Tr[quadrupol] -14400.662601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction 7.922923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52079E+00 rms(broyden)= 0.52078E+00 rms(prec ) = 0.54928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 5.4708 2.2232 1.5401 1.5401 0.7436 0.7436 0.5673 0.5673 0.6055 0.6055 0.1209 0.2967 0.2967 0.2982 0.2766 0.2289 0.1930 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57397584 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403388.87519291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22888343 PAW double counting = 61711.21468780 -60087.19796855 entropy T*S EENTRO = -0.02432629 eigenvalues EBANDS = -2394.84578866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08437483 eV energy without entropy = -410.06004854 energy(sigma->0) = -410.07626607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) :-0.1587557E+01 (-0.4297447E-01) number of electron 674.0000009 magnetization 22.5772748 augmentation part 199.9258313 magnetization 16.7059997 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.070029 electrons x Angstroem Tr[quadrupol] -14401.945627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 2.474663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50576E+00 rms(broyden)= 0.50575E+00 rms(prec ) = 0.53268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 5.5881 2.2310 1.5544 1.5544 0.7387 0.7387 0.5667 0.5667 0.6094 0.6094 0.1209 0.2974 0.2938 0.2867 0.2867 0.2339 0.1929 0.2024 0.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12682264 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403407.05694635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87906251 PAW double counting = 61677.03215490 -60053.07766873 entropy T*S EENTRO = -0.02972560 eigenvalues EBANDS = -2371.38698599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67193210 eV energy without entropy = -411.64220651 energy(sigma->0) = -411.66202357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.4587289E+00 (-0.7677486E-02) number of electron 674.0000009 magnetization 23.6619212 augmentation part 199.9202404 magnetization 18.4229783 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.012404 electrons x Angstroem Tr[quadrupol] -14402.464945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.438337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51577E+00 rms(broyden)= 0.51577E+00 rms(prec ) = 0.54658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 5.5090 2.1827 1.5219 1.5219 0.8452 0.7704 0.7704 0.5672 0.5672 0.6447 0.6447 0.1209 0.3766 0.3766 0.2973 0.2973 0.2429 0.1931 0.2083 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09063590 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403413.55313775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48839897 PAW double counting = 61657.86401560 -60033.92995197 entropy T*S EENTRO = -0.02859236 eigenvalues EBANDS = -2362.90338392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13066100 eV energy without entropy = -412.10206864 energy(sigma->0) = -412.12113022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.2900813E+00 (-0.3104628E-02) number of electron 674.0000009 magnetization 26.3016714 augmentation part 199.9392535 magnetization 20.4352262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.056919 electrons x Angstroem Tr[quadrupol] -14401.973819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.011402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50363E+00 rms(broyden)= 0.50363E+00 rms(prec ) = 0.53599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 5.6816 2.1704 2.1253 1.5251 1.5251 0.8258 0.8258 0.6885 0.6885 0.5674 0.5674 0.4205 0.4205 0.1209 0.3011 0.2899 0.2899 0.2435 0.2091 0.1931 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66361091 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403406.86582503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74041837 PAW double counting = 61677.74205964 -60053.87993328 entropy T*S EENTRO = -0.02881450 eigenvalues EBANDS = -2371.05345029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84057967 eV energy without entropy = -411.81176517 energy(sigma->0) = -411.83097484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) : 0.4343385E+00 (-0.1034410E-01) number of electron 674.0000009 magnetization 29.1083684 augmentation part 199.9878983 magnetization 21.6723536 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.119219 electrons x Angstroem Tr[quadrupol] -14401.012348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction 3.857214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48899E+00 rms(broyden)= 0.48899E+00 rms(prec ) = 0.53143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 6.0998 3.7637 2.0909 1.5625 1.5625 0.9221 0.9221 0.5678 0.5678 0.6803 0.6803 0.5057 0.5057 0.1209 0.3201 0.3050 0.3050 0.2495 0.2425 0.2088 0.1931 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50910226 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403392.72431443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22663140 PAW double counting = 61720.71759214 -60097.08006016 entropy T*S EENTRO = -0.02019692 eigenvalues EBANDS = -2386.87634996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40624116 eV energy without entropy = -411.38604424 energy(sigma->0) = -411.39950885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) : 0.1407287E+00 (-0.1072880E-01) number of electron 674.0000009 magnetization 33.3244118 augmentation part 200.0010574 magnetization 24.5311837 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.140112 electrons x Angstroem Tr[quadrupol] -14400.473124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 4.115143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52452E+00 rms(broyden)= 0.52452E+00 rms(prec ) = 0.56220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 6.2751 5.7472 2.1051 1.5737 1.5737 0.9947 0.9947 0.5683 0.5683 0.6507 0.6507 0.5691 0.5691 0.1209 0.3219 0.3219 0.3024 0.2722 0.2436 0.2089 0.1932 0.1940 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76687184 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403386.68776827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62618813 PAW double counting = 61752.35297780 -60128.83818912 entropy T*S EENTRO = -0.01136224 eigenvalues EBANDS = -2393.31558515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26551250 eV energy without entropy = -411.25415026 energy(sigma->0) = -411.26172509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12359 total energy-change (2. order) : 0.4685763E+00 (-0.1422048E-01) number of electron 674.0000009 magnetization 29.8680462 augmentation part 199.9897955 magnetization 19.8786388 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.193256 electrons x Angstroem Tr[quadrupol] -14399.710226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction 5.676013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63680E+00 rms(broyden)= 0.63679E+00 rms(prec ) = 0.64786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 6.7135 4.2037 2.0539 1.5984 1.5984 0.9888 0.9888 0.5681 0.5681 0.6637 0.6637 0.5593 0.5593 0.2773 0.1209 0.3321 0.3118 0.3059 0.2722 0.2436 0.2091 0.1931 0.1966 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32722429 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403379.69654909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47985447 PAW double counting = 61780.56442838 -60157.04189407 entropy T*S EENTRO = -0.00695000 eigenvalues EBANDS = -2402.26440466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79693616 eV energy without entropy = -410.78998615 energy(sigma->0) = -410.79461949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.9405065E+00 (-0.7247721E-02) number of electron 674.0000009 magnetization 20.2154132 augmentation part 199.9858275 magnetization 11.0954422 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.103576 electrons x Angstroem Tr[quadrupol] -14400.788705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction 3.042065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54189E+00 rms(broyden)= 0.54189E+00 rms(prec ) = 0.56431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 9.8734 1.7809 1.7809 2.0337 1.7013 1.7013 1.0323 1.0323 0.5683 0.5683 0.6430 0.6430 0.6076 0.6076 0.1209 0.3720 0.3592 0.2988 0.2988 0.2584 0.2427 0.2089 0.1748 0.1931 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69405449 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403392.34426396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35212755 PAW double counting = 61759.85227789 -60136.40178554 entropy T*S EENTRO = -0.00910373 eigenvalues EBANDS = -2386.72210391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73744270 eV energy without entropy = -411.72833896 energy(sigma->0) = -411.73440812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15167 total energy-change (2. order) :-0.1389746E+01 (-0.9788996E-01) number of electron 674.0000009 magnetization 12.5783518 augmentation part 199.9493641 magnetization 7.2817784 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.233888 electrons x Angstroem Tr[quadrupol] -14405.144670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001600 eV added-field ion interaction -6.171577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55153E+00 rms(broyden)= 0.55150E+00 rms(prec ) = 0.55752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 13.7088 2.0076 2.0076 2.0937 1.8453 1.8453 1.0624 1.0624 0.5680 0.5680 0.6916 0.6916 0.6090 0.6090 0.4465 0.1209 0.3926 0.3118 0.2992 0.2992 0.2533 0.2419 0.2087 0.1931 0.1748 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47912644 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403448.22258090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81524464 PAW double counting = 61660.95210067 -60037.50404883 entropy T*S EENTRO = -0.03114836 eigenvalues EBANDS = -2321.45723645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12718827 eV energy without entropy = -413.09603992 energy(sigma->0) = -413.11680549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13713 total energy-change (2. order) :-0.1404980E+01 (-0.3729078E-01) number of electron 674.0000009 magnetization 8.8068094 augmentation part 199.8960077 magnetization 6.7593665 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.421178 electrons x Angstroem Tr[quadrupol] -14407.536041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005190 eV added-field ion interaction -26.193178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57296E+00 rms(broyden)= 0.57294E+00 rms(prec ) = 0.58375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 15.4349 2.0196 2.0196 2.0703 1.8785 1.8785 1.0696 1.0696 0.7071 0.7071 0.5678 0.5678 0.5967 0.5967 0.4302 0.4302 0.1209 0.3168 0.3168 0.3052 0.2834 0.2476 0.2476 0.2089 0.1931 0.1747 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.45393585 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403480.79163207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28417436 PAW double counting = 61599.54051114 -59976.17131517 entropy T*S EENTRO = -0.00505556 eigenvalues EBANDS = -2268.68414124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53216817 eV energy without entropy = -414.52711261 energy(sigma->0) = -414.53048299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.6283850E+00 (-0.5840559E-02) number of electron 674.0000009 magnetization 7.1665376 augmentation part 199.9138497 magnetization 5.9927169 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.479149 electrons x Angstroem Tr[quadrupol] -14407.990751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006717 eV added-field ion interaction -36.946462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44835E+00 rms(broyden)= 0.44834E+00 rms(prec ) = 0.45761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 15.8654 2.0384 2.0384 2.0678 1.8676 1.8676 1.0763 1.0763 0.7048 0.7048 0.5676 0.5676 0.6024 0.6024 0.3963 0.3963 0.1209 0.3017 0.3017 0.3052 0.2988 0.2988 0.2538 0.2397 0.2087 0.1931 0.1748 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.69912478 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403484.29868100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53315402 PAW double counting = 61582.48662111 -59959.33748926 entropy T*S EENTRO = 0.01395883 eigenvalues EBANDS = -2254.09859622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16055322 eV energy without entropy = -415.17451205 energy(sigma->0) = -415.16520616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.2591930E+00 (-0.1898832E-02) number of electron 674.0000009 magnetization 6.7272470 augmentation part 199.9405439 magnetization 5.7167588 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.493458 electrons x Angstroem Tr[quadrupol] -14408.077463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007124 eV added-field ion interaction -40.994352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36891E+00 rms(broyden)= 0.36890E+00 rms(prec ) = 0.37872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 15.9577 2.1236 2.1236 2.0689 1.8515 1.8515 1.0810 1.0810 0.6830 0.6830 0.5680 0.5680 0.6268 0.6268 0.5113 0.5113 0.4472 0.1209 0.3851 0.3062 0.3003 0.3003 0.2544 0.2413 0.1747 0.1931 0.1896 0.2082 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.65082760 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403482.12025601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21527943 PAW double counting = 61575.84573295 -59952.82455892 entropy T*S EENTRO = 0.01702691 eigenvalues EBANDS = -2252.04515273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41974626 eV energy without entropy = -415.43677317 energy(sigma->0) = -415.42542189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.1065614E+00 (-0.9982675E-03) number of electron 674.0000009 magnetization 6.5749576 augmentation part 199.9674335 magnetization 5.6196868 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.482025 electrons x Angstroem Tr[quadrupol] -14407.884015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006797 eV added-field ion interaction -41.482775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33459E+00 rms(broyden)= 0.33459E+00 rms(prec ) = 0.34535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 17.3881 2.2724 2.2724 1.9705 1.9705 1.8725 1.0605 1.0605 0.9958 0.9958 0.5682 0.5682 0.6907 0.6907 0.6376 0.6376 0.4490 0.4490 0.1209 0.3528 0.3140 0.2970 0.2970 0.2516 0.2430 0.2088 0.1931 0.1895 0.1746 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.16273097 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403474.33486219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06240678 PAW double counting = 61580.75060367 -59957.89204467 entropy T*S EENTRO = 0.01588624 eigenvalues EBANDS = -2259.13238297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52630767 eV energy without entropy = -415.54219391 energy(sigma->0) = -415.53160308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.2548153E+00 (-0.2687075E-02) number of electron 674.0000009 magnetization 4.2484995 augmentation part 200.0271135 magnetization 3.3503866 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.437078 electrons x Angstroem Tr[quadrupol] -14407.254934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005589 eV added-field ion interaction -37.614665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28984E+00 rms(broyden)= 0.28984E+00 rms(prec ) = 0.29784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 20.3196 2.2191 2.2191 1.7507 1.7507 1.5700 1.5700 1.5566 0.9639 0.9639 0.5681 0.5681 0.6696 0.6696 0.6506 0.6506 0.5194 0.5194 0.1209 0.3572 0.3340 0.2984 0.2984 0.2935 0.2515 0.2427 0.2088 0.1931 0.1895 0.1748 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.03204931 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403446.72233346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63767363 PAW double counting = 61621.30006339 -59999.07231792 entropy T*S EENTRO = 0.01561664 eigenvalues EBANDS = -2289.81322906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78112295 eV energy without entropy = -415.79673959 energy(sigma->0) = -415.78632849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11662 total energy-change (2. order) :-0.5160913E-01 (-0.2693496E-02) number of electron 674.0000009 magnetization 2.9719412 augmentation part 200.0905108 magnetization 2.3212454 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.442598 electrons x Angstroem Tr[quadrupol] -14407.240924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005731 eV added-field ion interaction -36.769131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17597E+00 rms(broyden)= 0.17597E+00 rms(prec ) = 0.18468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 21.8591 2.4993 2.4993 1.6126 1.6126 1.6938 1.6938 1.4580 0.9958 0.9958 0.7501 0.7501 0.5680 0.5680 0.5967 0.5967 0.5602 0.5602 0.4359 0.1209 0.3680 0.3042 0.3012 0.3012 0.2673 0.2505 0.2432 0.2088 0.1931 0.1895 0.1747 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.87744127 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403428.45944408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39363520 PAW double counting = 61628.96484559 -60007.16166029 entropy T*S EENTRO = 0.00634870 eigenvalues EBANDS = -2308.29525299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83273208 eV energy without entropy = -415.83908078 energy(sigma->0) = -415.83484831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.1146826E+00 (-0.1113143E-02) number of electron 674.0000009 magnetization 2.5504511 augmentation part 200.1159138 magnetization 2.1265690 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.424654 electrons x Angstroem Tr[quadrupol] -14407.148946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005276 eV added-field ion interaction -32.744413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13181E+00 rms(broyden)= 0.13181E+00 rms(prec ) = 0.14468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 22.2214 2.6850 2.6850 1.6111 1.6111 1.6746 1.6746 1.5116 1.0277 1.0277 0.7552 0.7552 0.5681 0.5681 0.5865 0.5865 0.6144 0.5317 0.5317 0.1209 0.3607 0.3328 0.3188 0.2956 0.2956 0.2579 0.2526 0.2423 0.2088 0.1931 0.1895 0.1747 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.90261476 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403413.66615601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16635541 PAW double counting = 61633.06194625 -60011.43942988 entropy T*S EENTRO = 0.00190489 eigenvalues EBANDS = -2326.81600459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94741465 eV energy without entropy = -415.94931954 energy(sigma->0) = -415.94804961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.1410424E+00 (-0.6169575E-03) number of electron 674.0000009 magnetization 2.4382786 augmentation part 200.1261657 magnetization 2.1019452 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.384229 electrons x Angstroem Tr[quadrupol] -14406.753883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004319 eV added-field ion interaction -27.334540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12927E+00 rms(broyden)= 0.12926E+00 rms(prec ) = 0.15107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 22.1844 2.8127 2.8127 1.6034 1.6034 1.7323 1.7323 1.5160 1.0428 1.0428 0.7484 0.7484 0.5682 0.5682 0.6251 0.6251 0.6230 0.5684 0.5684 0.1209 0.3799 0.3799 0.3168 0.2999 0.2999 0.2817 0.2520 0.2424 0.2088 0.2212 0.1931 0.1895 0.1747 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.31344488 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403395.37643286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95135318 PAW double counting = 61639.51441766 -60017.95830238 entropy T*S EENTRO = 0.00104765 eigenvalues EBANDS = -2350.37533968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08845704 eV energy without entropy = -416.08950469 energy(sigma->0) = -416.08880626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.7901287E-01 (-0.5922784E-03) number of electron 674.0000009 magnetization 2.2649639 augmentation part 200.1368116 magnetization 1.9549073 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.335970 electrons x Angstroem Tr[quadrupol] -14406.145540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003302 eV added-field ion interaction -22.898919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11499E+00 rms(broyden)= 0.11498E+00 rms(prec ) = 0.13694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 22.1377 3.1001 3.1001 1.6090 1.6090 1.7895 1.7895 1.3765 1.1124 1.1124 0.8274 0.8274 0.5682 0.5682 0.7126 0.7126 0.6265 0.6265 0.5517 0.4758 0.1209 0.3669 0.3450 0.3071 0.2981 0.2981 0.2574 0.2507 0.2429 0.2088 0.1931 0.1895 0.1747 0.1716 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75008241 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403375.40233935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79941425 PAW double counting = 61648.29360915 -60026.80900206 entropy T*S EENTRO = 0.00022388 eigenvalues EBANDS = -2374.64081269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16746991 eV energy without entropy = -416.16769378 energy(sigma->0) = -416.16754453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12293 total energy-change (2. order) :-0.1395418E+00 (-0.1553393E-02) number of electron 674.0000009 magnetization 1.6323926 augmentation part 200.1623254 magnetization 1.3616753 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.240944 electrons x Angstroem Tr[quadrupol] -14404.779396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -14.984372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84294E-01 rms(broyden)= 0.84290E-01 rms(prec ) = 0.92553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 22.6338 3.1571 3.1571 1.6341 1.6341 1.8620 1.6182 1.6182 1.1588 1.1588 0.8697 0.8697 0.7313 0.7313 0.5681 0.5681 0.5988 0.5988 0.5527 0.4946 0.4518 0.1209 0.3726 0.3215 0.3097 0.2961 0.2961 0.2428 0.2518 0.2518 0.2088 0.1931 0.1895 0.1747 0.1721 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.66623277 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403334.64625125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50642202 PAW double counting = 61665.11805505 -60043.79060959 entropy T*S EENTRO = -0.00031448 eigenvalues EBANDS = -2423.00190072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30701168 eV energy without entropy = -416.30669720 energy(sigma->0) = -416.30690685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.1129561E+00 (-0.6567102E-03) number of electron 674.0000009 magnetization 1.1750949 augmentation part 200.1764027 magnetization 1.0151676 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.193369 electrons x Angstroem Tr[quadrupol] -14403.900273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001094 eV added-field ion interaction -10.871814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58480E-01 rms(broyden)= 0.58478E-01 rms(prec ) = 0.60907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 22.9837 3.2423 3.2423 2.3281 1.6531 1.6531 1.5677 1.5677 1.1370 1.1370 0.9012 0.9012 0.7312 0.7312 0.5681 0.5681 0.5988 0.5988 0.6376 0.5189 0.5189 0.4097 0.1209 0.3675 0.3194 0.2986 0.2986 0.2972 0.2427 0.2520 0.2520 0.2088 0.1931 0.1895 0.1747 0.1720 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77939575 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403308.29433486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29666296 PAW double counting = 61661.36918299 -60040.01141052 entropy T*S EENTRO = -0.00136796 eigenvalues EBANDS = -2453.39945066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41996779 eV energy without entropy = -416.41859983 energy(sigma->0) = -416.41951180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.9585666E-01 (-0.3467184E-03) number of electron 674.0000009 magnetization 0.6974558 augmentation part 200.1815794 magnetization 0.6099053 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.163752 electrons x Angstroem Tr[quadrupol] -14403.323031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction -8.718084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46143E-01 rms(broyden)= 0.46142E-01 rms(prec ) = 0.50398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 23.1697 3.6311 3.6311 2.4739 1.6632 1.6632 1.5994 1.5994 1.2882 1.0826 1.0826 0.8006 0.8006 0.7081 0.7081 0.5681 0.5681 0.6128 0.6128 0.5838 0.5838 0.4919 0.1209 0.3642 0.3497 0.3062 0.2979 0.2979 0.2949 0.2427 0.2511 0.2511 0.2088 0.1931 0.1895 0.1747 0.1720 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93343558 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403292.83371306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16126840 PAW double counting = 61654.62722078 -60033.17978599 entropy T*S EENTRO = -0.00148063 eigenvalues EBANDS = -2471.06412403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51582445 eV energy without entropy = -416.51434382 energy(sigma->0) = -416.51533090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12324 total energy-change (2. order) :-0.9585681E-01 (-0.9926296E-03) number of electron 674.0000009 magnetization 0.3713376 augmentation part 200.1951469 magnetization 0.3469923 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.087180 electrons x Angstroem Tr[quadrupol] -14401.935190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -4.381321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39836E-01 rms(broyden)= 0.39834E-01 rms(prec ) = 0.42484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 23.2297 5.6945 2.6785 2.6785 1.6604 1.6604 1.8132 1.6228 1.6228 1.1671 1.1671 0.8392 0.8392 0.7377 0.7377 0.5681 0.5681 0.6563 0.6106 0.6106 0.5330 0.5330 0.1209 0.3823 0.3823 0.3100 0.3100 0.2978 0.2978 0.2727 0.2427 0.2513 0.2513 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27076037 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403259.30364473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98196732 PAW double counting = 61660.85246223 -60039.40228802 entropy T*S EENTRO = -0.00166965 eigenvalues EBANDS = -2508.85062328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61168125 eV energy without entropy = -416.61001160 energy(sigma->0) = -416.61112470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12705 total energy-change (2. order) :-0.7998712E-01 (-0.1215919E-02) number of electron 674.0000009 magnetization 0.3118939 augmentation part 200.2095922 magnetization 0.3118224 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.003493 electrons x Angstroem Tr[quadrupol] -14400.283415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.154685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45882E-01 rms(broyden)= 0.45879E-01 rms(prec ) = 0.50427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 23.1963 7.3433 2.8125 2.8125 2.0266 1.6610 1.6610 1.6017 1.6017 1.0926 1.0926 0.8581 0.8581 0.7914 0.7914 0.5681 0.5681 0.7109 0.6252 0.6252 0.5527 0.5527 0.4225 0.1209 0.3948 0.3490 0.3315 0.3052 0.2960 0.2960 0.2634 0.2427 0.2506 0.2506 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49761829 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403221.27815613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81262648 PAW double counting = 61676.82822156 -60055.46361511 entropy T*S EENTRO = -0.00177709 eigenvalues EBANDS = -2550.92794089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69166837 eV energy without entropy = -416.68989128 energy(sigma->0) = -416.69107601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.5512877E-01 (-0.3537110E-03) number of electron 674.0000009 magnetization 0.2447729 augmentation part 200.2092287 magnetization 0.2278191 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.008961 electrons x Angstroem Tr[quadrupol] -14399.751361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.370153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39788E-01 rms(broyden)= 0.39788E-01 rms(prec ) = 0.44537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 23.1989 8.2320 3.0211 3.0211 1.9809 1.6625 1.6625 1.5976 1.5976 1.1541 1.0204 1.0204 0.7885 0.7885 0.5681 0.5681 0.7313 0.7313 0.6482 0.6482 0.5993 0.5993 0.4589 0.4589 0.1209 0.3677 0.3414 0.3078 0.2990 0.2990 0.2948 0.2571 0.2427 0.2506 0.2506 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02245427 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403211.30231672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75030447 PAW double counting = 61679.09342387 -60057.72586169 entropy T*S EENTRO = -0.00173287 eigenvalues EBANDS = -2561.42442300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74679714 eV energy without entropy = -416.74506427 energy(sigma->0) = -416.74621952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.5714192E-01 (-0.2958921E-03) number of electron 674.0000009 magnetization 0.0677795 augmentation part 200.2056194 magnetization 0.0432706 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004086 electrons x Angstroem Tr[quadrupol] -14399.654315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.156585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25776E-01 rms(broyden)= 0.25776E-01 rms(prec ) = 0.28671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 23.2466 9.3705 3.1450 3.1450 1.6628 1.6628 1.7969 1.7969 1.5766 1.5766 1.0263 1.0263 0.9830 0.8079 0.8079 0.5681 0.5681 0.6864 0.6864 0.6224 0.6224 0.5732 0.5732 0.4784 0.1209 0.3746 0.3746 0.3216 0.3068 0.2973 0.2973 0.2832 0.2521 0.2521 0.2427 0.2454 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49571767 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403211.40171795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71076205 PAW double counting = 61675.43247713 -60054.03436952 entropy T*S EENTRO = -0.00148158 eigenvalues EBANDS = -2560.84668138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80393906 eV energy without entropy = -416.80245748 energy(sigma->0) = -416.80344520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.4902532E-01 (-0.2223488E-03) number of electron 674.0000009 magnetization -0.0174338 augmentation part 200.2018854 magnetization -0.0158100 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024995 electrons x Angstroem Tr[quadrupol] -14399.730762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.957855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19515E-01 rms(broyden)= 0.19514E-01 rms(prec ) = 0.21450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 23.2363 10.0226 3.1646 3.1646 1.6629 1.6629 1.8841 1.8841 1.5920 1.5920 1.1167 1.0214 1.0214 0.8111 0.8111 0.5681 0.5681 0.6631 0.6631 0.6316 0.6316 0.5909 0.5909 0.4757 0.4757 0.1209 0.3691 0.3691 0.3185 0.3086 0.2971 0.2971 0.2785 0.2515 0.2515 0.2426 0.2440 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69443014 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403214.78739931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67964695 PAW double counting = 61673.18320791 -60051.79604889 entropy T*S EENTRO = -0.00148041 eigenvalues EBANDS = -2556.66667529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85296438 eV energy without entropy = -416.85148397 energy(sigma->0) = -416.85247091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.2418945E-01 (-0.7101824E-04) number of electron 674.0000009 magnetization -0.0720131 augmentation part 200.1996937 magnetization -0.0502050 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.036409 electrons x Angstroem Tr[quadrupol] -14399.781912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.395251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16388E-01 rms(broyden)= 0.16387E-01 rms(prec ) = 0.17831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 23.2499 10.5119 3.1895 3.1895 1.6629 1.6629 1.8100 1.8100 1.5928 1.5928 1.5854 1.0560 1.0560 0.8043 0.8043 0.5681 0.5681 0.6906 0.6906 0.6709 0.6709 0.6056 0.6056 0.5679 0.4893 0.1209 0.3766 0.3766 0.3254 0.3254 0.3050 0.2965 0.2965 0.2743 0.2517 0.2517 0.2426 0.2438 0.2088 0.1931 0.1895 0.1747 0.1720 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25701335 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403216.78861345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66654332 PAW double counting = 61672.33555704 -60050.95245361 entropy T*S EENTRO = -0.00143354 eigenvalues EBANDS = -2554.23512144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87715383 eV energy without entropy = -416.87572028 energy(sigma->0) = -416.87667598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.2961729E-01 (-0.8496469E-04) number of electron 674.0000009 magnetization -0.1337640 augmentation part 200.1965844 magnetization -0.0938101 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.051194 electrons x Angstroem Tr[quadrupol] -14399.858726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -1.961830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13887E-01 rms(broyden)= 0.13886E-01 rms(prec ) = 0.15146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 23.6527 9.8119 2.8178 2.2673 1.6960 1.6960 1.8904 1.8904 1.5647 1.5647 1.1092 0.7405 0.7405 0.7447 0.7447 0.6812 0.6812 0.5410 0.5410 0.5754 0.4947 0.4504 0.3852 0.3711 0.3314 0.1674 0.1744 0.1744 0.1722 0.2040 0.1895 0.1952 0.3076 0.2971 0.2971 0.2725 0.2512 0.2512 0.2447 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69039680 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403219.80952818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65390698 PAW double counting = 61671.18678303 -60049.79489503 entropy T*S EENTRO = -0.00131592 eigenvalues EBANDS = -2550.67347330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90677111 eV energy without entropy = -416.90545519 energy(sigma->0) = -416.90633247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12021 total energy-change (2. order) :-0.1923855E-01 (-0.1041942E-03) number of electron 674.0000009 magnetization -0.1735100 augmentation part 200.1900711 magnetization -0.1221254 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.081598 electrons x Angstroem Tr[quadrupol] -14400.124341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -3.370403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01 rms(prec ) = 0.13477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 23.7380 10.4899 2.8179 2.3855 1.6905 1.6905 1.9759 1.9759 1.5686 1.5686 1.3665 0.7595 0.7595 0.7583 0.7583 0.6788 0.6788 0.5603 0.5603 0.5662 0.5133 0.4694 0.3816 0.3816 0.3364 0.3364 0.1674 0.1744 0.1744 0.1722 0.2040 0.1895 0.1952 0.3034 0.2960 0.2824 0.2652 0.2512 0.2512 0.2447 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28170545 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403227.95698627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66501037 PAW double counting = 61665.93749681 -60044.50273143 entropy T*S EENTRO = -0.00125178 eigenvalues EBANDS = -2541.19060733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92600966 eV energy without entropy = -416.92475788 energy(sigma->0) = -416.92559240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.3183062E-01 (-0.3635051E-04) number of electron 674.0000009 magnetization -0.1597521 augmentation part 200.1871843 magnetization -0.1058578 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.090150 electrons x Angstroem Tr[quadrupol] -14400.160505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -3.723642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95113E-02 rms(broyden)= 0.95108E-02 rms(prec ) = 0.10581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 23.7063 11.1934 2.7788 2.7788 1.6958 1.6958 2.0780 1.5698 1.5698 1.5665 1.5665 0.9423 0.7519 0.7519 0.6744 0.6744 0.6961 0.6961 0.5486 0.5486 0.5603 0.5528 0.4636 0.3794 0.3794 0.3263 0.3263 0.1680 0.1696 0.1696 0.1730 0.1895 0.1946 0.2051 0.2984 0.2984 0.2762 0.2447 0.2424 0.2549 0.2513 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92842427 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403229.76464966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64129635 PAW double counting = 61666.08185077 -60044.64267826 entropy T*S EENTRO = -0.00130498 eigenvalues EBANDS = -2539.04213327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95784028 eV energy without entropy = -416.95653530 energy(sigma->0) = -416.95740528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9889 total energy-change (2. order) :-0.9935958E-02 (-0.1579183E-04) number of electron 674.0000009 magnetization -0.1111260 augmentation part 200.1853608 magnetization -0.0653078 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.096003 electrons x Angstroem Tr[quadrupol] -14400.175767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction -4.538268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78032E-02 rms(broyden)= 0.78029E-02 rms(prec ) = 0.86897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 23.6313 11.5933 3.0667 2.8317 1.6960 1.6960 2.1515 1.5771 1.5771 1.5352 1.2735 1.2735 0.7460 0.7460 0.7742 0.7742 0.6821 0.6821 0.5477 0.5477 0.5662 0.5662 0.4685 0.3935 0.3935 0.3694 0.1683 0.1688 0.1699 0.1730 0.1895 0.1946 0.2051 0.3262 0.3196 0.2995 0.2964 0.2748 0.2515 0.2515 0.2483 0.2446 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11376548 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403231.31885667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63638308 PAW double counting = 61665.66901148 -60044.22486716 entropy T*S EENTRO = -0.00134928 eigenvalues EBANDS = -2536.68321769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96777624 eV energy without entropy = -416.96642696 energy(sigma->0) = -416.96732648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9093 total energy-change (2. order) :-0.3977161E-02 (-0.7969064E-05) number of electron 674.0000009 magnetization -0.0762299 augmentation part 200.1849078 magnetization -0.0434375 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.101382 electrons x Angstroem Tr[quadrupol] -14400.208508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -5.095054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59616E-02 rms(broyden)= 0.59613E-02 rms(prec ) = 0.69134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 23.5315 11.7587 3.4510 2.7818 1.6828 1.6828 2.1015 1.7687 1.6486 1.6486 1.3795 1.3795 0.7471 0.7471 0.7814 0.6772 0.6772 0.7125 0.7125 0.5604 0.5604 0.5779 0.4911 0.4911 0.3836 0.3836 0.3518 0.3316 0.1672 0.1707 0.1707 0.1728 0.1895 0.1948 0.2049 0.3088 0.2975 0.2975 0.2740 0.2514 0.2514 0.2412 0.2473 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55694933 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403232.70776896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63569657 PAW double counting = 61664.89250869 -60043.44543505 entropy T*S EENTRO = -0.00139700 eigenvalues EBANDS = -2534.74366149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97175340 eV energy without entropy = -416.97035640 energy(sigma->0) = -416.97128773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8167 total energy-change (2. order) :-0.1871557E-02 (-0.4037317E-05) number of electron 674.0000009 magnetization -0.0160421 augmentation part 200.1850952 magnetization 0.0076600 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.105702 electrons x Angstroem Tr[quadrupol] -14400.254314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -5.312141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46694E-02 rms(broyden)= 0.46691E-02 rms(prec ) = 0.55172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 17.0369 11.3247 3.1081 2.5416 1.5744 1.5744 1.8581 1.5654 1.5654 1.4301 0.9917 0.9917 0.8454 0.8454 0.7622 0.7622 0.6102 0.6102 0.5287 0.4878 0.4405 0.3935 0.3935 0.3466 0.1659 0.1693 0.1738 0.1738 0.1897 0.2073 0.3255 0.3135 0.3034 0.2928 0.2739 0.2338 0.2425 0.2544 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.33983612 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403233.85667766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63541923 PAW double counting = 61664.10516102 -60042.65640429 entropy T*S EENTRO = -0.00140547 eigenvalues EBANDS = -2533.38090843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97362496 eV energy without entropy = -416.97221949 energy(sigma->0) = -416.97315647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7822 total energy-change (2. order) :-0.1305899E-02 (-0.3731632E-05) number of electron 674.0000009 magnetization -0.0234052 augmentation part 200.1854542 magnetization -0.0141995 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.107873 electrons x Angstroem Tr[quadrupol] -14400.249740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -6.064939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20548E-02 rms(broyden)= 0.20544E-02 rms(prec ) = 0.23648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 17.0511 11.3771 3.3638 2.5746 1.5557 1.5557 1.8582 1.7667 1.7667 1.3706 0.9867 0.9867 0.9606 0.8339 0.8339 0.6741 0.6741 0.6066 0.6066 0.5189 0.5189 0.4402 0.3931 0.3688 0.3467 0.1601 0.1676 0.1730 0.1743 0.1896 0.3216 0.2083 0.3064 0.2963 0.2814 0.2337 0.2730 0.2426 0.2549 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.58702451 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403234.49764388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63441026 PAW double counting = 61663.64259828 -60042.19131067 entropy T*S EENTRO = -0.00143747 eigenvalues EBANDS = -2531.98992639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97493085 eV energy without entropy = -416.97349338 energy(sigma->0) = -416.97445170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.6247637E-03 (-0.1247784E-05) number of electron 674.0000009 magnetization -0.0291514 augmentation part 200.1855626 magnetization -0.0201142 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.111717 electrons x Angstroem Tr[quadrupol] -14400.277990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -6.614412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19522E-02 rms(broyden)= 0.19519E-02 rms(prec ) = 0.23342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 17.2099 11.4756 3.7407 2.5475 1.5436 1.5436 1.8837 1.8837 1.8553 1.3622 1.1527 1.0166 1.0166 0.8083 0.8083 0.7283 0.7283 0.6189 0.6189 0.5168 0.5168 0.4959 0.4009 0.3814 0.3814 0.3453 0.1613 0.1676 0.1731 0.1744 0.1896 0.2083 0.3187 0.3069 0.2962 0.2837 0.2333 0.2725 0.2426 0.2554 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.03752660 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403235.55000887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63534976 PAW double counting = 61663.45765554 -60042.00861095 entropy T*S EENTRO = -0.00143972 eigenvalues EBANDS = -2530.38738249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97555562 eV energy without entropy = -416.97411590 energy(sigma->0) = -416.97507571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.6606413E-03 (-0.9934153E-06) number of electron 674.0000009 magnetization -0.0231925 augmentation part 200.1855680 magnetization -0.0142015 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.115094 electrons x Angstroem Tr[quadrupol] -14400.280814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -7.501118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19607E-02 rms(broyden)= 0.19604E-02 rms(prec ) = 0.22902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 17.2243 11.6483 4.0908 2.5195 1.5952 1.5952 1.8109 1.8109 1.7151 1.7151 1.3578 1.0203 1.0203 0.7999 0.7999 0.8186 0.7402 0.6238 0.6238 0.5635 0.5635 0.5199 0.4262 0.3844 0.3844 0.3445 0.1610 0.1676 0.1731 0.1744 0.1896 0.2084 0.3257 0.3151 0.3011 0.2968 0.2335 0.2768 0.2714 0.2427 0.2558 0.2502 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.15079758 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403236.42531849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63622023 PAW double counting = 61663.45023024 -60042.00243292 entropy T*S EENTRO = -0.00143711 eigenvalues EBANDS = -2528.62563031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97621626 eV energy without entropy = -416.97477914 energy(sigma->0) = -416.97573722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6796 total energy-change (2. order) :-0.6191810E-03 (-0.1080093E-05) number of electron 674.0000009 magnetization -0.0173266 augmentation part 200.1855438 magnetization -0.0104664 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.117604 electrons x Angstroem Tr[quadrupol] -14400.273517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -8.366465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13627E-02 rms(broyden)= 0.13623E-02 rms(prec ) = 0.14546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 17.2089 11.7229 4.4022 2.5577 1.6264 1.6264 2.1008 1.7571 1.7571 1.6657 1.3468 1.0405 1.0405 0.9614 0.8071 0.8071 0.6296 0.6296 0.6705 0.6283 0.5435 0.5063 0.4881 0.4286 0.3827 0.3827 0.3429 0.1587 0.1676 0.1728 0.1744 0.1896 0.3247 0.2083 0.3073 0.3002 0.2946 0.2329 0.2756 0.2695 0.2424 0.2559 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28543399 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403237.11020552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63693586 PAW double counting = 61663.52725721 -60042.07929972 entropy T*S EENTRO = -0.00143393 eigenvalues EBANDS = -2527.07687785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97683544 eV energy without entropy = -416.97540151 energy(sigma->0) = -416.97635746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6118 total energy-change (2. order) :-0.2206406E-03 (-0.5479183E-06) number of electron 674.0000009 magnetization -0.0103914 augmentation part 200.1854339 magnetization -0.0052496 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.118928 electrons x Angstroem Tr[quadrupol] -14400.271818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -8.815552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97206E-03 rms(broyden)= 0.97157E-03 rms(prec ) = 0.10184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 13.1442 10.3525 3.2580 2.3795 2.0116 1.9284 1.2848 1.2848 1.6076 1.2351 1.2351 1.2092 0.8781 0.8781 0.6268 0.6268 0.6664 0.5767 0.5416 0.5005 0.5005 0.4305 0.3794 0.1526 0.1674 0.1723 0.1749 0.1895 0.3390 0.3380 0.3132 0.3048 0.2871 0.2735 0.2635 0.2426 0.2426 0.2572 0.2486 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83633753 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403237.53249432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63763663 PAW double counting = 61663.60446684 -60042.15628778 entropy T*S EENTRO = -0.00143615 eigenvalues EBANDS = -2526.20663336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97705608 eV energy without entropy = -416.97561993 energy(sigma->0) = -416.97657736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4922 total energy-change (2. order) :-0.8573277E-04 (-0.2713307E-06) number of electron 674.0000009 magnetization -0.0091035 augmentation part 200.1853499 magnetization -0.0058395 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.119749 electrons x Angstroem Tr[quadrupol] -14400.262557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -9.233681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62354E-03 rms(broyden)= 0.62280E-03 rms(prec ) = 0.66413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 13.1358 10.2880 3.1887 2.4617 2.1259 2.1259 1.2305 1.2305 1.6293 1.3478 1.3478 1.1832 0.9323 0.9323 0.6366 0.6366 0.6703 0.6153 0.6153 0.5284 0.4774 0.4207 0.4207 0.3809 0.3464 0.1546 0.1675 0.1724 0.1749 0.1895 0.3213 0.3112 0.3003 0.2729 0.2780 0.2639 0.2426 0.2426 0.2534 0.2492 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41820263 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403237.79170641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63819191 PAW double counting = 61663.70148268 -60042.25330530 entropy T*S EENTRO = -0.00144375 eigenvalues EBANDS = -2525.52991809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97714181 eV energy without entropy = -416.97569806 energy(sigma->0) = -416.97666056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4043 total energy-change (2. order) :-0.5670164E-04 (-0.1469629E-06) number of electron 674.0000009 magnetization -0.0002312 augmentation part 200.1853519 magnetization 0.0025546 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.120629 electrons x Angstroem Tr[quadrupol] -14400.234174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -10.021314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56991E-03 rms(broyden)= 0.56911E-03 rms(prec ) = 0.62981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 12.9871 10.4018 3.7780 2.5196 2.2553 2.1701 1.3088 1.3088 1.6081 1.2757 1.2757 1.1864 1.1864 0.8762 0.8762 0.6558 0.6558 0.6200 0.5861 0.5861 0.5087 0.5087 0.4335 0.3813 0.1544 0.3520 0.1673 0.1722 0.1745 0.1895 0.3308 0.3163 0.3043 0.2886 0.2740 0.2654 0.2654 0.2424 0.2424 0.2472 0.2512 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.63056387 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403237.99880828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63845758 PAW double counting = 61663.74843651 -60042.30070981 entropy T*S EENTRO = -0.00144229 eigenvalues EBANDS = -2524.53505061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97719851 eV energy without entropy = -416.97575622 energy(sigma->0) = -416.97671775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6115 total energy-change (2. order) :-0.8988412E-04 (-0.3881963E-06) number of electron 674.0000009 magnetization -0.0007406 augmentation part 200.1852581 magnetization 0.0000676 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.119297 electrons x Angstroem Tr[quadrupol] -14400.535221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -4.215690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18863E-02 rms(broyden)= 0.18860E-02 rms(prec ) = 0.27712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 12.9883 10.4208 3.7867 2.7005 2.2864 2.1353 1.3185 1.3185 1.6598 1.3335 1.3335 1.1823 1.1823 0.8825 0.8825 0.6756 0.6756 0.0196 0.6350 0.5944 0.5944 0.5283 0.5283 0.4972 0.4101 0.3802 0.3519 0.1745 0.1720 0.1672 0.1895 0.3312 0.3162 0.3029 0.2887 0.2737 0.2660 0.2637 0.2421 0.2421 0.2520 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43619744 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403238.29064158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63906781 PAW double counting = 61663.78825763 -60042.34008125 entropy T*S EENTRO = -0.00143831 eigenvalues EBANDS = -2530.05000466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97728840 eV energy without entropy = -416.97585009 energy(sigma->0) = -416.97680896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3002 total energy-change (2. order) :-0.9650175E-05 (-0.4147362E-07) number of electron 674.0000009 magnetization -0.0007406 augmentation part 200.1852581 magnetization 0.0000676 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.118571 electrons x Angstroem Tr[quadrupol] -14400.678577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -1.359861 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29203130 Ewald energy TEWEN = 353323.89072120 -Hartree energ DENC = -403238.26437874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63895683 PAW double counting = 61663.78107695 -60042.33280859 entropy T*S EENTRO = -0.00143748 eigenvalues EBANDS = -2532.93209284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97729805 eV energy without entropy = -416.97586057 energy(sigma->0) = -416.97681889 -------------------------------------------------------------------------------------------------------- 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 -73.8568 2 -73.8489 3 -73.8487 4 -73.8574 5 -73.8580 6 -73.8587 7 -73.8537 8 -73.8645 9 -73.8664 10 -73.8470 11 -73.8583 12 -73.8463 13 -73.8618 14 -73.8541 15 -73.8606 16 -73.8511 17 -74.3694 18 -74.3837 19 -74.3689 20 -74.3710 21 -74.3668 22 -74.3824 23 -74.3700 24 -74.3900 25 -74.3739 26 -74.3703 27 -74.3733 28 -74.3694 29 -74.3803 30 -74.3757 31 -74.3776 32 -74.3830 33 -74.4074 34 -74.3717 35 -74.3961 36 -74.3769 37 -74.3680 38 -74.3594 39 -74.3711 40 -74.3703 41 -74.3805 42 -74.3758 43 -74.3782 44 -74.3741 45 -74.3619 46 -74.3730 47 -74.3959 48 -74.3614 49 -73.8884 50 -73.8377 51 -73.8867 52 -73.8513 53 -73.9140 54 -73.8292 55 -73.8660 56 -73.8567 57 -73.8549 58 -73.8563 59 -73.8555 60 -73.8623 61 -73.8709 62 -73.9146 63 -73.8448 64 -73.8629 65 -40.0649 66 -39.7892 67 -39.6957 68 -40.1015 69 -77.0379 70 -76.3358 71 -76.2847 72 -76.1868 73 -94.7960 E-fermi : -0.2047 XC(G=0): -5.1398 alpha+bet : -5.3858 Fermi energy: -0.2046928231 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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255 -1.7944 1.00000 256 -1.7777 1.00000 257 -1.7626 1.00000 258 -1.7562 1.00000 259 -1.7512 1.00000 260 -1.7479 1.00000 261 -1.7469 1.00000 262 -1.7429 1.00000 263 -1.7219 1.00000 264 -1.7190 1.00000 265 -1.7165 1.00000 266 -1.7125 1.00000 267 -1.7079 1.00000 268 -1.7033 1.00000 269 -1.5572 1.00000 270 -1.5465 1.00000 271 -1.5413 1.00000 272 -1.5331 1.00000 273 -1.5314 1.00000 274 -1.5285 1.00000 275 -1.4995 1.00000 276 -1.4765 1.00000 277 -1.4724 1.00000 278 -1.4670 1.00000 279 -1.4561 1.00000 280 -1.4328 1.00000 281 -1.4275 1.00000 282 -1.4188 1.00000 283 -1.4177 1.00000 284 -1.4108 1.00000 285 -1.3983 1.00000 286 -1.3869 1.00000 287 -1.3541 1.00000 288 -1.2906 1.00000 289 -1.2723 1.00000 290 -1.2648 1.00000 291 -1.2632 1.00000 292 -1.2547 1.00000 293 -1.2488 1.00000 294 -1.2443 1.00000 295 -1.1513 1.00000 296 -1.1493 1.00000 297 -1.1456 1.00000 298 -0.9734 1.00000 299 -0.9623 1.00000 300 -0.9370 1.00000 301 -0.7476 1.00000 302 -0.7436 1.00000 303 -0.7396 1.00000 304 -0.7379 1.00000 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72410 E6 (eV) : -19.9462 E8 (eV) : -17.7779 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388879.38782388314.38705************ -397.74239 -173.51040 49.91857 Hartree399116.11753398650.31460************ -267.43027 -170.73524 60.50119 E(xc) -2990.86491 -2991.15535 -3010.09851 -0.49198 -0.07607 -0.06994 Local ************************806218.80553 642.55030 340.02875 -112.84230 n-local 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-.410E+01 -.155E-03 0.141E-03 -.235E-01 ----------------------------------------------------------------------------------------------- -.783E+02 -.512E+02 -.222E+02 -.568E-12 -.568E-13 -.216E-10 0.783E+02 0.512E+02 0.165E+02 -.178E-02 0.945E-03 0.570E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00218 6.36570 0.01870 0.000919 -0.001471 -0.011984 9.61878 8.76626 0.01645 0.001483 -0.001641 -0.008323 8.23225 6.36657 0.01686 0.002217 -0.000098 -0.009052 6.84442 8.76672 0.02496 -0.000164 -0.002480 -0.008348 12.38769 3.96434 0.01978 0.001527 -0.000477 -0.011078 11.00382 1.56214 0.03061 0.000358 -0.000358 -0.002757 9.61779 3.96407 0.02037 0.002369 -0.001479 -0.010756 2.68859 1.56561 0.02142 0.002789 0.000355 -0.005598 15.16049 8.76609 0.03055 0.001459 -0.000587 -0.008164 13.77237 6.36728 0.01605 0.001892 -0.001436 -0.005890 12.38758 8.76565 0.02325 0.002870 -0.001838 -0.004795 5.45918 6.36627 0.01487 0.002272 0.001798 -0.010497 8.23109 1.56247 0.02596 0.001976 -0.002376 -0.006729 6.84658 3.96358 0.01857 0.002110 -0.001676 -0.017398 5.46009 1.56294 0.02473 0.000213 -0.001049 -0.008057 4.07339 3.96415 0.01426 0.000091 -0.001291 -0.011441 12.38813 7.16083 2.31659 0.002797 0.001222 -0.005322 11.00404 4.75748 2.31411 0.003431 0.002009 -0.014306 9.61887 7.16362 2.31211 0.005822 0.001039 -0.020973 13.77446 4.76018 2.30710 0.004379 0.000119 -0.008923 11.00387 9.56118 2.32263 0.002787 0.003519 -0.008020 4.07739 2.36223 2.31767 0.005073 0.003048 0.002635 8.23410 9.56608 2.31257 -0.000985 0.010768 -0.015356 12.39233 2.35911 2.32244 0.001593 -0.002929 -0.013258 8.23148 4.76010 2.30923 -0.002097 -0.000681 -0.025687 6.84379 7.16089 2.31221 -0.002939 -0.002783 -0.021613 5.45852 4.75940 2.30467 -0.005984 -0.002152 -0.018707 15.16027 7.15910 2.31583 -0.000438 0.000042 -0.007080 9.61842 2.35666 2.32096 -0.002071 -0.000826 -0.010908 13.77384 9.56057 2.32573 0.000082 0.000405 -0.005603 6.84618 2.35949 2.31986 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1.54406 6.88260 -0.011211 -0.024773 -0.004027 4.05409 3.93917 6.83772 -0.025450 0.001745 0.000350 8.23128 1.54822 6.88493 0.004562 -0.005175 -0.018085 5.45377 6.35132 6.84182 -0.019896 0.012103 -0.007456 15.15384 8.75419 6.88998 -0.004126 0.004512 -0.009014 13.75343 6.35929 6.84116 -0.006447 -0.000926 -0.000238 12.38429 8.75628 6.88410 -0.003001 -0.005564 -0.006812 2.68042 1.54557 6.88188 -0.001831 -0.001824 -0.009421 12.37911 3.95037 6.87468 0.020666 -0.000456 -0.008768 10.99889 1.54887 6.88847 0.010829 -0.007293 -0.011190 9.62947 3.94585 6.85219 0.006644 0.008098 -0.037591 9.61622 8.75739 6.87700 0.012375 0.028219 -0.012368 8.24731 6.38340 6.79827 0.034496 0.008548 -0.034298 6.84619 8.75673 6.88177 -0.006026 0.020988 -0.012498 11.00037 6.35362 6.87313 0.020429 0.010971 -0.005777 8.24262 4.04260 9.45657 -0.862869 1.123314 -0.840096 8.25292 5.47132 8.69720 -0.360802 -0.222920 0.331090 5.55287 4.88201 9.58564 0.028067 0.057457 0.083017 4.69691 6.18465 9.57512 -0.073930 -0.017374 0.109829 7.67584 4.89199 9.31476 1.414455 -0.924115 0.010328 4.72274 5.27049 9.23555 0.035204 0.110938 0.068883 8.46747 3.19520 11.10010 0.817881 -0.151738 0.247634 6.41432 4.37839 11.56615 0.199300 0.523477 0.646035 7.87354 4.45264 11.54197 -1.247570 -0.581186 0.351481 ----------------------------------------------------------------------------------- total drift: -0.000407 -0.000100 0.004609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7013979371 eV energy without entropy= -454.6999604569 energy(sigma->0) = -454.70091878 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.375 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 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.193 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.199 7.840 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.368 0.216 7.218 7.801 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.210 7.790 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 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 0.377 0.218 7.213 7.808 61 0.376 0.216 7.201 7.793 62 0.386 0.230 7.222 7.838 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.100 0.610 0.329 2.038 66 1.128 0.648 0.321 2.097 67 1.157 0.639 0.349 2.145 68 1.177 0.627 0.351 2.155 69 0.151 0.632 0.000 0.783 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.154 0.624 0.000 0.779 73 0.523 0.693 0.106 1.322 -------------------------------------------------- tot 29.39 21.37 462.33 513.09 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): 5510.953 User time (sec): 4421.657 System time (sec): 1089.296 Elapsed time (sec): 5521.883 Maximum memory used (kb): 212876. Average memory used (kb): N/A Minor page faults: 526572 Major page faults: 4 Voluntary context switches: 2995