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 2024.09.18 18:47:29 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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.80 19 2.80 26 2.80 4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 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 30 2.79 32 2.80 28 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 10 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.161 0.663 0.001- 9 2.77 10 2.77 16 2.77 14 2.77 3 2.77 4 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 13 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 14 2.77 13 2.77 16 2.77 2 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 5 2.77 8 2.77 15 2.77 12 2.77 10 2.77 14 2.77 20 2.80 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 20 2.77 28 2.77 21 2.77 10 2.79 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77 18 2.77 16 2.80 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.247 0.080- 39 2.76 35 2.76 33 2.77 31 2.77 24 2.77 27 2.77 20 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.80 25 0.494 0.496 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 33 2.77 31 2.77 26 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.76 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.79 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 31 2.78 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.75 48 2.76 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.328 0.329 0.158- 31 2.76 22 2.77 35 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77 39 2.78 51 2.79 49 2.79 50 2.80 34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77 36 2.78 53 2.79 55 2.79 51 2.80 35 0.079 0.329 0.158- 22 2.76 33 2.77 34 2.77 24 2.77 39 2.77 20 2.77 36 2.77 51 2.77 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 31 2.76 48 2.77 21 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 36 2.78 55 2.78 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 43 2.77 36 2.77 19 2.77 38 2.78 45 2.78 64 2.80 62 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 47 2.77 42 2.77 34 2.77 45 2.77 53 2.78 49 2.81 62 2.81 44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 48 2.77 18 2.77 36 2.77 46 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 53 2.77 45 2.77 43 2.77 40 2.77 46 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 30 2.76 32 2.76 42 2.77 37 2.77 29 2.77 44 2.77 46 2.77 40 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 42 2.79 62 2.79 33 2.79 51 2.81 43 2.81 53 2.81 50 0.412 0.160 0.236- 56 2.76 61 2.77 52 2.78 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.77 50 2.78 55 2.79 33 2.79 53 2.80 34 2.80 49 2.81 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.78 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.66 63 2.76 47 2.77 54 2.77 62 2.78 43 2.78 34 2.79 51 2.80 55 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.78 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80 37 2.80 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 52 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.77 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80 43 2.81 45 2.82 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.79 45 2.80 46 2.80 64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.565 0.358 0.321- 69 1.61 66 2.08 66 0.447 0.571 0.309- 69 0.97 65 2.08 62 2.27 67 0.253 0.495 0.325- 70 0.97 68 1.52 68 0.116 0.632 0.324- 70 0.97 67 1.52 53 2.66 69 0.429 0.509 0.327- 66 0.97 65 1.61 70 0.158 0.535 0.314- 67 0.97 68 0.97 71 0.608 0.365 0.376- 72 0.313 0.499 0.392- 73 0.455 0.480 0.391- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661122370 0.663067730 0.001066220 0.411159540 0.912982250 0.000958140 0.411205870 0.662993760 0.001140000 0.161142950 0.913080360 0.001054170 0.911221560 0.412901170 0.001120790 0.911164180 0.162987960 0.001090690 0.661211400 0.412986660 0.001051920 0.161051610 0.163043160 0.001052860 0.911163660 0.913044260 0.001192890 0.911115670 0.663029770 0.001122740 0.661129580 0.912984810 0.001085640 0.161130330 0.663006480 0.001149870 0.661253270 0.162903620 0.001088420 0.411194800 0.412984440 0.001145880 0.411192550 0.163005550 0.001133010 0.161151060 0.412984660 0.001110850 0.744590360 0.746094850 0.079998370 0.744619270 0.496204770 0.079979350 0.494528510 0.746278770 0.080092140 0.994878370 0.496210630 0.080133210 0.494462590 0.996167740 0.080006900 0.244536410 0.246517640 0.080144100 0.244648300 0.996307560 0.079877320 0.994879480 0.246523560 0.080209460 0.494237070 0.496381630 0.080084160 0.244550150 0.745999980 0.080118480 0.244391160 0.496244470 0.080213190 0.994871920 0.745727470 0.080110680 0.744595050 0.246230810 0.079994620 0.744570970 0.996156600 0.080054350 0.494128630 0.246389100 0.080109410 0.994866150 0.995722200 0.080156400 0.328197470 0.329222280 0.157873470 0.078187800 0.578963060 0.157555520 0.078733520 0.329165970 0.157957830 0.828031160 0.578656310 0.157412140 0.578436100 0.079247540 0.157584190 0.578187030 0.828848170 0.157509540 0.328244530 0.078775110 0.157466680 0.828039760 0.829273400 0.157383000 0.578391850 0.578355540 0.157676200 0.578555040 0.328813090 0.157479370 0.328483190 0.578656960 0.157795700 0.828091920 0.328868050 0.157599340 0.328012530 0.829166440 0.157440820 0.077848000 0.079084270 0.157420260 0.078423410 0.828504060 0.157798930 0.827881500 0.079281240 0.157630420 0.414635920 0.409600790 0.236649200 0.412450060 0.160287390 0.236432810 0.160918460 0.410977090 0.236538160 0.662061880 0.161677660 0.237588900 0.161684930 0.663165630 0.235932800 0.910949980 0.912347770 0.236579800 0.909334580 0.662695140 0.235765960 0.661522430 0.911650500 0.236524260 0.162012010 0.160478780 0.236478390 0.911067450 0.411350920 0.236538250 0.911986190 0.161343850 0.236590550 0.662265070 0.410920560 0.237567700 0.412098810 0.911062390 0.236588280 0.412879870 0.661869780 0.237037210 0.162210070 0.911961590 0.236535110 0.661666790 0.661375720 0.236654440 0.564921930 0.358415070 0.321087380 0.446870680 0.571452610 0.308993260 0.253101000 0.494809830 0.325166580 0.116114520 0.631790450 0.323719340 0.428719280 0.508966190 0.327074040 0.157574040 0.534746310 0.314346410 0.608035930 0.365017340 0.375668100 0.312793500 0.498693780 0.392432540 0.454579200 0.479636380 0.390862280 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66112237 0.66306773 0.00106622 0.41115954 0.91298225 0.00095814 0.41120587 0.66299376 0.00114000 0.16114295 0.91308036 0.00105417 0.91122156 0.41290117 0.00112079 0.91116418 0.16298796 0.00109069 0.66121140 0.41298666 0.00105192 0.16105161 0.16304316 0.00105286 0.91116366 0.91304426 0.00119289 0.91111567 0.66302977 0.00112274 0.66112958 0.91298481 0.00108564 0.16113033 0.66300648 0.00114987 0.66125327 0.16290362 0.00108842 0.41119480 0.41298444 0.00114588 0.41119255 0.16300555 0.00113301 0.16115106 0.41298466 0.00111085 0.74459036 0.74609485 0.07999837 0.74461927 0.49620477 0.07997935 0.49452851 0.74627877 0.08009214 0.99487837 0.49621063 0.08013321 0.49446259 0.99616774 0.08000690 0.24453641 0.24651764 0.08014410 0.24464830 0.99630756 0.07987732 0.99487948 0.24652356 0.08020946 0.49423707 0.49638163 0.08008416 0.24455015 0.74599998 0.08011848 0.24439116 0.49624447 0.08021319 0.99487192 0.74572747 0.08011068 0.74459505 0.24623081 0.07999462 0.74457097 0.99615660 0.08005435 0.49412863 0.24638910 0.08010941 0.99486615 0.99572220 0.08015640 0.32819747 0.32922228 0.15787347 0.07818780 0.57896306 0.15755552 0.07873352 0.32916597 0.15795783 0.82803116 0.57865631 0.15741214 0.57843610 0.07924754 0.15758419 0.57818703 0.82884817 0.15750954 0.32824453 0.07877511 0.15746668 0.82803976 0.82927340 0.15738300 0.57839185 0.57835554 0.15767620 0.57855504 0.32881309 0.15747937 0.32848319 0.57865696 0.15779570 0.82809192 0.32886805 0.15759934 0.32801253 0.82916644 0.15744082 0.07784800 0.07908427 0.15742026 0.07842341 0.82850406 0.15779893 0.82788150 0.07928124 0.15763042 0.41463592 0.40960079 0.23664920 0.41245006 0.16028739 0.23643281 0.16091846 0.41097709 0.23653816 0.66206188 0.16167766 0.23758890 0.16168493 0.66316563 0.23593280 0.91094998 0.91234777 0.23657980 0.90933458 0.66269514 0.23576596 0.66152243 0.91165050 0.23652426 0.16201201 0.16047878 0.23647839 0.91106745 0.41135092 0.23653825 0.91198619 0.16134385 0.23659055 0.66226507 0.41092056 0.23756770 0.41209881 0.91106239 0.23658828 0.41287987 0.66186978 0.23703721 0.16221007 0.91196159 0.23653511 0.66166679 0.66137572 0.23665444 0.56492193 0.35841507 0.32108738 0.44687068 0.57145261 0.30899326 0.25310100 0.49480983 0.32516658 0.11611452 0.63179045 0.32371934 0.42871928 0.50896619 0.32707404 0.15757404 0.53474631 0.31434641 0.60803593 0.36501734 0.37566810 0.31279350 0.49869378 0.39243254 0.45457920 0.47963638 0.39086228 position of ions in cartesian coordinates (Angst): 11.00547931 6.36646897 0.03097626 9.61955509 8.76603234 0.02783628 8.23427024 6.36575875 0.03311975 6.84819025 8.76697435 0.03062618 12.39151816 3.96448563 0.03256165 11.00550080 1.56493484 0.03168718 9.62015466 3.96530647 0.03056081 2.68938443 1.56546484 0.03058812 15.16339406 8.76662773 0.03465633 13.77691937 6.36610450 0.03261830 12.39096189 8.76605692 0.03154046 5.46177848 6.36588088 0.03340650 8.23429623 1.56412504 0.03162123 6.84823353 3.96528515 0.03329058 5.46246330 1.56510373 0.03291667 4.07602504 3.96528726 0.03227287 12.39113711 7.16365689 2.32414559 11.00620466 4.76432818 2.32359301 9.61974617 7.16542280 2.32686983 13.78083453 4.76438445 2.32806302 11.00426214 9.56474086 2.32439341 4.07770853 2.36694810 2.32837940 8.23537140 9.56608334 2.32062880 12.39671924 2.36700494 2.33027826 8.23122289 4.76602631 2.32663800 6.84671586 7.16274599 2.32763508 5.46044616 4.76470936 2.33038663 15.16394696 7.16012948 2.32740847 9.62021818 2.36419409 2.32403664 13.77712676 9.56463389 2.32577194 6.84419973 2.36571392 2.32737157 16.54971609 9.56046299 2.32873674 5.46371923 3.16103972 4.58660507 4.07631258 5.55893492 4.57736785 2.69762544 3.16049906 4.58905593 12.38804980 5.55598965 4.57320232 6.85236739 0.76089814 4.57820078 11.00497901 7.95821591 4.57603202 4.07589980 0.75636209 4.57478684 13.77742826 7.96229877 4.57235573 9.61865665 5.55310179 4.58087390 8.23714002 3.15711087 4.57515551 6.84961547 5.55599589 4.58434566 11.00403490 3.15763857 4.57864093 8.23308389 7.96127179 4.57403554 1.30149256 0.75933050 4.57343822 5.46224263 7.95491192 4.58443950 9.61813018 0.76122171 4.57954388 6.86762779 3.93279691 6.87523002 5.46133721 1.53900522 6.86894336 4.06231736 3.94601151 6.87200404 8.23646516 1.55235394 6.90253057 5.46880951 6.36740896 6.85441687 15.15716406 8.75994036 6.87321378 13.75531760 6.36289154 6.84956976 12.38792070 8.75324550 6.87160021 2.68581678 1.54084285 6.87026757 12.38121583 3.94960085 6.87200665 11.00550030 1.54914886 6.87352609 9.62038327 3.94546873 6.90191466 9.61932604 8.74759874 6.87346014 8.24659898 6.35496681 6.88650264 6.85381946 8.75623244 6.87191543 11.00213566 6.35022308 6.87538225 8.25008818 3.44133536 9.32836279 8.12222867 5.48682306 8.97699944 5.54905842 4.75093461 9.44687339 4.78964826 6.06615903 9.40482758 7.57459563 4.88685742 9.50228971 4.71134651 5.13438618 9.13252136 8.76468810 3.50472729 10.91406435 6.23239363 4.78822650 11.40111176 7.69871365 4.60524618 11.35549192 -------------------------------------------------------------------------------------------------------- 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 4627 (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) : 0.4225268E+04 (-0.2538114E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14428.078653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194765 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404744.12301711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50884676 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00176201 eigenvalues EBANDS = 2482.03651507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.26805853 eV energy without entropy = 4225.26982054 energy(sigma->0) = 4225.26864587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4326416E+04 (-0.3923139E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14428.078653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194765 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404744.12301711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50884676 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00056593 eigenvalues EBANDS = -1844.38200722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14813581 eV energy without entropy = -101.14870175 energy(sigma->0) = -101.14832446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3231683E+03 (-0.3020698E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14428.078653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194765 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404744.12301711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50884676 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01186396 eigenvalues EBANDS = -2167.56163126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.31646183 eV energy without entropy = -424.32832579 energy(sigma->0) = -424.32041648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8612807E+01 (-0.8493145E+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 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14428.078653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194765 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404744.12301711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50884676 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01162829 eigenvalues EBANDS = -2176.17420305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92926929 eV energy without entropy = -432.94089758 energy(sigma->0) = -432.93314539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2999657E+00 (-0.2991843E+00) number of electron 674.0000009 magnetization 69.8720814 augmentation part 188.2551788 magnetization 53.6255180 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem Tr[quadrupol] -14428.078653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98245E+01 rms(broyden)= 0.98242E+01 rms(prec ) = 0.99038E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66194765 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404744.12301711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50884676 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01166419 eigenvalues EBANDS = -2176.47420470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.22923504 eV energy without entropy = -433.24089923 energy(sigma->0) = -433.23312310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9673 total energy-change (2. order) : 0.4280603E+02 (-0.1065118E+02) number of electron 674.0000009 magnetization 67.6527292 augmentation part 200.1598367 magnetization 51.6068626 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.969945 electrons x Angstroem Tr[quadrupol] -14414.518024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027523 eV added-field ion interaction 5.152871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77513E+01 rms(broyden)= 0.77504E+01 rms(prec ) = 0.85160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 0.7739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.77763993 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -403890.89972420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72289249 PAW double counting = 51924.79773425 -50216.68731227 entropy T*S EENTRO = 0.01150954 eigenvalues EBANDS = -2906.47954596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.42320176 eV energy without entropy = -390.43471130 energy(sigma->0) = -390.42703827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.4390846E+03 (-0.4370204E+02) number of electron 674.0000008 magnetization 66.3104612 augmentation part 181.2227533 magnetization 46.0501350 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.063600 electrons x Angstroem Tr[quadrupol] -14426.428804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.459690 eV added-field ion interaction -311.503423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15308E+02 rms(broyden)= 0.15308E+02 rms(prec ) = 0.20780E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5210 0.9181 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1040.68917930 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404759.57928399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.61886153 PAW double counting = 54943.91145715 -53260.08641350 entropy T*S EENTRO = -0.01330519 eigenvalues EBANDS = -2125.38190225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.50780249 eV energy without entropy = -829.49449730 energy(sigma->0) = -829.50336743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.3446546E+03 (-0.1007077E+02) number of electron 674.0000009 magnetization 62.8879092 augmentation part 194.2120794 magnetization 50.6346055 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.866684 electrons x Angstroem Tr[quadrupol] -14434.125734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021975 eV added-field ion interaction 35.634721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90638E+01 rms(broyden)= 0.90635E+01 rms(prec ) = 0.10193E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5859 1.3084 0.2991 0.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.26503870 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404620.18451722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.40777217 PAW double counting = 56639.56017511 -54977.56428296 entropy T*S EENTRO = -0.00594415 eigenvalues EBANDS = -2245.66504131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.85319519 eV energy without entropy = -484.84725104 energy(sigma->0) = -484.85121381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.5407320E+02 (-0.7253598E+01) number of electron 674.0000009 magnetization 59.5456349 augmentation part 199.3178254 magnetization 49.2508256 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.120228 electrons x Angstroem Tr[quadrupol] -14408.279297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036713 eV added-field ion interaction -59.428916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65687E+01 rms(broyden)= 0.65685E+01 rms(prec ) = 0.90981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.8356 0.6496 0.3113 0.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.18666296 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -403864.47721164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.65549517 PAW double counting = 60083.92680142 -58458.89849346 entropy T*S EENTRO = -0.01439582 eigenvalues EBANDS = -2821.49246084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.77999775 eV energy without entropy = -430.76560193 energy(sigma->0) = -430.77519915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.6398539E+02 (-0.3175640E+01) number of electron 674.0000009 magnetization 57.3107162 augmentation part 200.3703167 magnetization 41.8346013 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.806066 electrons x Angstroem Tr[quadrupol] -14438.692305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095428 eV added-field ion interaction -63.481252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27325E+01 rms(broyden)= 0.27321E+01 rms(prec ) = 0.34942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 1.8803 0.6695 0.6695 0.3025 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.07561283 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404510.70471450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.96739322 PAW double counting = 61332.89584373 -59708.62997609 entropy T*S EENTRO = -0.02368852 eigenvalues EBANDS = -2112.70868492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.79460978 eV energy without entropy = -366.77092127 energy(sigma->0) = -366.78671361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.4584989E+01 (-0.1607663E+01) number of electron 674.0000009 magnetization 56.1128672 augmentation part 201.1178978 magnetization 40.2184820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.482532 electrons x Angstroem Tr[quadrupol] -14439.504097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006812 eV added-field ion interaction -12.641374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30209E+01 rms(broyden)= 0.30205E+01 rms(prec ) = 0.36484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 2.1501 0.5791 0.5791 0.5880 0.2889 0.1167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.00410648 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404476.19796413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34832887 PAW double counting = 61641.00396319 -60019.34145967 entropy T*S EENTRO = -0.00611338 eigenvalues EBANDS = -2196.52406475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.37959893 eV energy without entropy = -371.37348555 energy(sigma->0) = -371.37756114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) : 0.1401208E+01 (-0.4472147E+00) number of electron 674.0000009 magnetization 54.9701808 augmentation part 201.1059832 magnetization 38.5188875 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.220046 electrons x Angstroem Tr[quadrupol] -14436.224263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001417 eV added-field ion interaction 9.047436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22189E+01 rms(broyden)= 0.22188E+01 rms(prec ) = 0.28493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 2.1623 0.6313 0.6313 0.5727 0.1166 0.2865 0.3437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.69831163 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404407.78211808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15890649 PAW double counting = 62027.76226973 -60410.37034176 entropy T*S EENTRO = -0.00104926 eigenvalues EBANDS = -2280.77797432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.97839110 eV energy without entropy = -369.97734183 energy(sigma->0) = -369.97804134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.7287238E+00 (-0.2512697E+00) number of electron 674.0000009 magnetization 53.8093507 augmentation part 201.0159107 magnetization 38.7059263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.512403 electrons x Angstroem Tr[quadrupol] -14430.090974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007681 eV added-field ion interaction 19.539232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17243E+01 rms(broyden)= 0.17243E+01 rms(prec ) = 0.19600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 2.0540 0.7403 0.7403 0.5564 0.5564 0.1166 0.2849 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.18384313 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404298.97776667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.25836883 PAW double counting = 62031.11835299 -60414.43741676 entropy T*S EENTRO = -0.01200127 eigenvalues EBANDS = -2398.17409960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.70711488 eV energy without entropy = -370.69511360 energy(sigma->0) = -370.70311445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) :-0.1253698E+01 (-0.1424801E+00) number of electron 674.0000009 magnetization 52.8746840 augmentation part 200.8826249 magnetization 37.1590815 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.590368 electrons x Angstroem Tr[quadrupol] -14426.189382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010197 eV added-field ion interaction 17.227897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12648E+01 rms(broyden)= 0.12647E+01 rms(prec ) = 0.13418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6418 1.9638 0.8457 0.8457 0.5860 0.5860 0.1166 0.3081 0.3081 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.86999322 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404234.92232214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54166396 PAW double counting = 61792.28534570 -60173.17286240 entropy T*S EENTRO = -0.00194530 eigenvalues EBANDS = -2461.89428997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.96081246 eV energy without entropy = -371.95886716 energy(sigma->0) = -371.96016402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) :-0.2915317E+01 (-0.7508380E-01) number of electron 674.0000009 magnetization 50.4491080 augmentation part 200.7810694 magnetization 34.5614597 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.601209 electrons x Angstroem Tr[quadrupol] -14425.350362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010574 eV added-field ion interaction 15.750468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90963E+00 rms(broyden)= 0.90961E+00 rms(prec ) = 0.93901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 1.9437 1.1285 1.1285 0.5713 0.5713 0.1166 0.4522 0.3562 0.2927 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39218619 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404222.81660006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.89305516 PAW double counting = 61641.03319205 -60020.04103987 entropy T*S EENTRO = -0.00755102 eigenvalues EBANDS = -2474.66297669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87612976 eV energy without entropy = -374.86857875 energy(sigma->0) = -374.87361276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.7267640E+01 (-0.1502861E+00) number of electron 674.0000009 magnetization 47.2772941 augmentation part 200.6333292 magnetization 32.0064038 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.758866 electrons x Angstroem Tr[quadrupol] -14423.093359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016848 eV added-field ion interaction 42.522584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10227E+01 rms(broyden)= 0.10227E+01 rms(prec ) = 0.10857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.9586 1.3455 1.3455 0.6144 0.6144 0.6204 0.1166 0.4056 0.2914 0.2914 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.15802860 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404178.47642411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.82939881 PAW double counting = 61628.19019046 -60007.02666726 entropy T*S EENTRO = -0.00160665 eigenvalues EBANDS = -2548.15029423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14376992 eV energy without entropy = -382.14216328 energy(sigma->0) = -382.14323438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.5682617E+01 (-0.1895317E+00) number of electron 674.0000009 magnetization 45.5407913 augmentation part 200.4979717 magnetization 30.7343934 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.888911 electrons x Angstroem Tr[quadrupol] -14420.548404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023117 eV added-field ion interaction 60.418321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10136E+01 rms(broyden)= 0.10135E+01 rms(prec ) = 0.11857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.8342 1.8342 0.9634 0.9634 0.6500 0.6500 0.4585 0.1166 0.2976 0.2976 0.2719 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.04749701 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404133.62309662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28123340 PAW double counting = 61647.03070252 -60026.13931723 entropy T*S EENTRO = -0.00848150 eigenvalues EBANDS = -2612.74852868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.82638664 eV energy without entropy = -387.81790515 energy(sigma->0) = -387.82355948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.1876856E+01 (-0.8039175E-01) number of electron 674.0000009 magnetization 44.3630000 augmentation part 200.3015605 magnetization 30.1966144 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.891387 electrons x Angstroem Tr[quadrupol] -14421.556936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023246 eV added-field ion interaction 63.246162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71520E+00 rms(broyden)= 0.71519E+00 rms(prec ) = 0.78760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 1.9752 1.9752 0.9476 0.9476 0.6587 0.6587 0.4992 0.1166 0.3675 0.3675 0.2965 0.2369 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.87520914 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404157.95774197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.26110864 PAW double counting = 61597.84291205 -59976.17530148 entropy T*S EENTRO = -0.00601041 eigenvalues EBANDS = -2592.87702326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.70324283 eV energy without entropy = -389.69723242 energy(sigma->0) = -389.70123936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.1980461E+01 (-0.2751406E-01) number of electron 674.0000009 magnetization 42.4288559 augmentation part 200.2801550 magnetization 28.7415551 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.896408 electrons x Angstroem Tr[quadrupol] -14421.834351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023508 eV added-field ion interaction 60.927896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59724E+00 rms(broyden)= 0.59724E+00 rms(prec ) = 0.62659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 2.0167 2.0167 1.0134 1.0134 0.6296 0.6296 0.5133 0.5133 0.1166 0.4049 0.3016 0.2621 0.2621 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.55668050 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404166.27609372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.70025177 PAW double counting = 61544.22657465 -59922.19587607 entropy T*S EENTRO = -0.01392945 eigenvalues EBANDS = -2583.01491566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.68370352 eV energy without entropy = -391.66977407 energy(sigma->0) = -391.67906037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2438271E+01 (-0.4019086E-01) number of electron 674.0000009 magnetization 39.5259583 augmentation part 200.3099471 magnetization 26.6072964 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.891945 electrons x Angstroem Tr[quadrupol] -14421.865077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023275 eV added-field ion interaction 60.624510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57446E+00 rms(broyden)= 0.57445E+00 rms(prec ) = 0.60436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 2.1373 2.1373 1.1512 1.1512 0.6173 0.6173 0.6803 0.6803 0.1166 0.4319 0.3109 0.2964 0.2964 0.1970 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.25352801 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404164.98221726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.84213051 PAW double counting = 61499.66864169 -59877.63461305 entropy T*S EENTRO = -0.01795292 eigenvalues EBANDS = -2584.58509563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12197418 eV energy without entropy = -394.10402126 energy(sigma->0) = -394.11598987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.2972831E+01 (-0.7264974E-01) number of electron 674.0000009 magnetization 33.7584912 augmentation part 200.3152889 magnetization 21.9267678 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.851275 electrons x Angstroem Tr[quadrupol] -14421.543368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021201 eV added-field ion interaction 52.780437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60210E+00 rms(broyden)= 0.60209E+00 rms(prec ) = 0.65772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 2.6091 2.3275 1.3846 1.3846 0.6334 0.6334 0.7410 0.7410 0.4600 0.1166 0.3348 0.3348 0.2971 0.2457 0.1970 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.41152938 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404165.13044714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.77161725 PAW double counting = 61449.96172885 -59827.81010045 entropy T*S EENTRO = -0.01598173 eigenvalues EBANDS = -2577.61675531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.09480470 eV energy without entropy = -397.07882297 energy(sigma->0) = -397.08947745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13239 total energy-change (2. order) :-0.5154284E+01 (-0.2052912E+00) number of electron 674.0000009 magnetization 28.1668294 augmentation part 200.1845809 magnetization 18.1628373 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.684098 electrons x Angstroem Tr[quadrupol] -14422.371275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013691 eV added-field ion interaction 36.291884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52657E+00 rms(broyden)= 0.52656E+00 rms(prec ) = 0.60770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 4.3871 2.1535 1.4928 1.4928 0.7543 0.7543 0.6432 0.6432 0.4892 0.4892 0.1166 0.3603 0.3070 0.2981 0.2445 0.1972 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.93048512 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404191.29984965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.03451893 PAW double counting = 61352.36219543 -59729.45736499 entropy T*S EENTRO = -0.01673966 eigenvalues EBANDS = -2537.13593833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.24908869 eV energy without entropy = -402.23234903 energy(sigma->0) = -402.24350880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13265 total energy-change (2. order) :-0.4496551E+01 (-0.1855989E+00) number of electron 674.0000009 magnetization 24.9173914 augmentation part 199.9319615 magnetization 17.0763049 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.502627 electrons x Angstroem Tr[quadrupol] -14425.864313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007391 eV added-field ion interaction 44.660592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48635E+00 rms(broyden)= 0.48634E+00 rms(prec ) = 0.52224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 4.9218 2.2277 1.5460 1.5460 0.7611 0.7611 0.6410 0.6410 0.5091 0.5091 0.1166 0.3437 0.3437 0.2984 0.2925 0.2396 0.1970 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.30549347 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404243.08132807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63266886 PAW double counting = 61254.71110325 -59630.86529484 entropy T*S EENTRO = -0.02237545 eigenvalues EBANDS = -2495.75951166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.74563998 eV energy without entropy = -406.72326453 energy(sigma->0) = -406.73818149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11901 total energy-change (2. order) :-0.1997452E+01 (-0.5218214E-01) number of electron 674.0000009 magnetization 23.1525012 augmentation part 199.8516053 magnetization 16.8290484 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.388349 electrons x Angstroem Tr[quadrupol] -14427.504949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004412 eV added-field ion interaction 40.299935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51142E+00 rms(broyden)= 0.51141E+00 rms(prec ) = 0.54011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8700 5.0632 2.2785 1.5763 1.5763 0.7539 0.7539 0.6393 0.6393 0.5208 0.5208 0.1166 0.3448 0.3448 0.3089 0.2939 0.2361 0.1997 0.1948 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.94781564 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404267.25799835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99026719 PAW double counting = 61195.14332402 -59570.97217874 entropy T*S EENTRO = -0.03089675 eigenvalues EBANDS = -2467.89702912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74309165 eV energy without entropy = -408.71219490 energy(sigma->0) = -408.73279273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.7069556E+00 (-0.1315063E-01) number of electron 674.0000009 magnetization 23.0014664 augmentation part 199.8399121 magnetization 17.5450589 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.317688 electrons x Angstroem Tr[quadrupol] -14428.128164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002953 eV added-field ion interaction 34.863018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52047E+00 rms(broyden)= 0.52046E+00 rms(prec ) = 0.55648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 5.0317 2.2663 1.5669 1.5669 0.7597 0.7597 0.6391 0.6391 0.5272 0.5272 0.1166 0.3550 0.3550 0.2961 0.3066 0.2384 0.2001 0.1936 0.1891 0.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.51235787 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404276.22364248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38783314 PAW double counting = 61161.81368027 -59537.54669523 entropy T*S EENTRO = -0.02972016 eigenvalues EBANDS = -2453.69746508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45004722 eV energy without entropy = -409.42032706 energy(sigma->0) = -409.44014050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.3827467E-01 (-0.1239996E-02) number of electron 674.0000009 magnetization 24.2933199 augmentation part 199.8405209 magnetization 18.9189272 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.317649 electrons x Angstroem Tr[quadrupol] -14428.214179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002952 eV added-field ion interaction 35.806491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51943E+00 rms(broyden)= 0.51943E+00 rms(prec ) = 0.55450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 4.9982 2.2483 1.5476 1.5476 0.7413 0.7719 0.7719 0.6375 0.6375 0.5629 0.5629 0.1166 0.3701 0.3701 0.3077 0.2938 0.2502 0.2502 0.1975 0.2011 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.45583139 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404276.91326004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35470651 PAW double counting = 61159.35502644 -59535.08686286 entropy T*S EENTRO = -0.02973207 eigenvalues EBANDS = -2453.95763572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48832189 eV energy without entropy = -409.45858982 energy(sigma->0) = -409.47841120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) : 0.2991038E+00 (-0.2683454E-02) number of electron 674.0000009 magnetization 27.1910641 augmentation part 199.8553940 magnetization 20.9817737 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.353554 electrons x Angstroem Tr[quadrupol] -14427.905237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003657 eV added-field ion interaction 39.853786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47803E+00 rms(broyden)= 0.47803E+00 rms(prec ) = 0.50878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 6.0243 2.8897 2.2423 1.5156 1.5156 0.8519 0.8519 0.6384 0.6384 0.6884 0.6884 0.4896 0.4394 0.1166 0.3557 0.3157 0.2878 0.2756 0.2425 0.1971 0.2009 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.50242134 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404273.32775234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64704185 PAW double counting = 61178.88363503 -59554.67053194 entropy T*S EENTRO = -0.03032001 eigenvalues EBANDS = -2461.52731650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18921810 eV energy without entropy = -409.15889809 energy(sigma->0) = -409.17911143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14304 total energy-change (2. order) : 0.1659391E+00 (-0.1646044E-01) number of electron 674.0000009 magnetization 29.4303780 augmentation part 199.9011375 magnetization 21.2497137 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.357153 electrons x Angstroem Tr[quadrupol] -14427.639624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003732 eV added-field ion interaction 41.325166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48256E+00 rms(broyden)= 0.48255E+00 rms(prec ) = 0.51402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 6.3534 3.9542 2.2603 1.5322 1.5322 0.8986 0.8986 0.6388 0.6388 0.6523 0.6523 0.5007 0.5007 0.1166 0.3302 0.3302 0.2999 0.2854 0.2854 0.2427 0.1971 0.2009 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.97372637 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404275.91290572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06927123 PAW double counting = 61206.15118962 -59582.09242011 entropy T*S EENTRO = -0.01534570 eigenvalues EBANDS = -2460.53039910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02327896 eV energy without entropy = -409.00793325 energy(sigma->0) = -409.01816372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13642 total energy-change (2. order) : 0.2716210E+00 (-0.9965018E-02) number of electron 674.0000009 magnetization 33.1552474 augmentation part 199.9219291 magnetization 23.9841288 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.351897 electrons x Angstroem Tr[quadrupol] -14427.518394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003623 eV added-field ion interaction 40.716954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50381E+00 rms(broyden)= 0.50381E+00 rms(prec ) = 0.52290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 6.3010 5.9835 2.2887 1.5198 1.5198 0.9743 0.9743 0.6398 0.6398 0.6314 0.6314 0.5746 0.5746 0.1166 0.3649 0.3649 0.3049 0.2943 0.2943 0.2430 0.1971 0.2007 0.2142 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.36562399 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404278.15731357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53535693 PAW double counting = 61225.16201270 -59601.22382036 entropy T*S EENTRO = -0.01023290 eigenvalues EBANDS = -2457.75688920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75165794 eV energy without entropy = -408.74142505 energy(sigma->0) = -408.74824698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13380 total energy-change (2. order) : 0.6177900E+00 (-0.1071232E-01) number of electron 674.0000009 magnetization 30.9361351 augmentation part 199.9331137 magnetization 20.8213688 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.405443 electrons x Angstroem Tr[quadrupol] -14427.045358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004809 eV added-field ion interaction 46.912573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63730E+00 rms(broyden)= 0.63730E+00 rms(prec ) = 0.64504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 6.6476 4.8543 2.2762 1.5406 1.5406 0.9622 0.9622 0.6395 0.6395 0.6233 0.6233 0.5812 0.5812 0.1901 0.1166 0.3693 0.3693 0.3068 0.2916 0.2916 0.2428 0.1971 0.2007 0.2149 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.56005668 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404274.14968860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42172774 PAW double counting = 61264.07570902 -59640.29219803 entropy T*S EENTRO = -0.00359519 eigenvalues EBANDS = -2468.07948401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.13386794 eV energy without entropy = -408.13027274 energy(sigma->0) = -408.13266954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.5792781E+00 (-0.3647442E-02) number of electron 674.0000009 magnetization 21.0499340 augmentation part 199.9243887 magnetization 11.4301747 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.356539 electrons x Angstroem Tr[quadrupol] -14427.491111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003719 eV added-field ion interaction 41.254076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56527E+00 rms(broyden)= 0.56527E+00 rms(prec ) = 0.57771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 10.0276 2.2586 1.7674 1.7674 1.6902 1.6902 1.0262 1.0262 0.6397 0.6397 0.6568 0.6568 0.6015 0.6015 0.1166 0.3826 0.3826 0.3076 0.3003 0.3003 0.2576 0.2420 0.2009 0.1974 0.1974 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.90264925 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404279.94017760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73947816 PAW double counting = 61241.66769526 -59617.81146795 entropy T*S EENTRO = -0.00996524 eigenvalues EBANDS = -2456.59496238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71314603 eV energy without entropy = -408.70318079 energy(sigma->0) = -408.70982429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16030 total energy-change (2. order) :-0.1352066E+01 (-0.9366309E-01) number of electron 674.0000009 magnetization 15.4296057 augmentation part 199.8967559 magnetization 9.3204203 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.114846 electrons x Angstroem Tr[quadrupol] -14430.744860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -7.120668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49500E+00 rms(broyden)= 0.49497E+00 rms(prec ) = 0.54057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 13.1359 1.9145 1.9145 2.1589 1.8241 1.8241 1.1076 1.1076 0.6394 0.6394 0.6661 0.6661 0.6121 0.6121 0.4438 0.4438 0.1166 0.3671 0.3116 0.2965 0.2965 0.2548 0.2421 0.2007 0.1971 0.1956 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53123862 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404325.03542631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22799612 PAW double counting = 61157.76701089 -59533.88071398 entropy T*S EENTRO = -0.02716734 eigenvalues EBANDS = -2362.98175498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06521253 eV energy without entropy = -410.03804519 energy(sigma->0) = -410.05615675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14855 total energy-change (2. order) :-0.9433518E+00 (-0.2684296E-01) number of electron 674.0000009 magnetization 9.8361997 augmentation part 199.8593585 magnetization 6.5613117 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.221850 electrons x Angstroem Tr[quadrupol] -14433.504445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001440 eV added-field ion interaction -17.726599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55428E+00 rms(broyden)= 0.55426E+00 rms(prec ) = 0.56370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 15.5942 1.8653 1.8653 2.0388 1.9631 1.9631 1.1538 1.1538 0.6385 0.6385 0.7073 0.7073 0.5787 0.5787 0.5232 0.4471 0.1166 0.3785 0.3167 0.3167 0.2824 0.2824 0.2573 0.2417 0.2007 0.1970 0.1950 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.92425376 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404354.33838035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12113617 PAW double counting = 61151.30673857 -59527.76676625 entropy T*S EENTRO = -0.02037073 eigenvalues EBANDS = -2322.56878000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00856438 eV energy without entropy = -410.98819365 energy(sigma->0) = -411.00177413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13760 total energy-change (2. order) :-0.6886919E+00 (-0.1327984E-01) number of electron 674.0000009 magnetization 8.2816018 augmentation part 199.8971606 magnetization 6.8114231 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.322156 electrons x Angstroem Tr[quadrupol] -14435.411319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003036 eV added-field ion interaction -26.702556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47168E+00 rms(broyden)= 0.47167E+00 rms(prec ) = 0.49531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 15.9588 1.8627 1.8627 2.0217 1.9782 1.9782 1.1583 1.1583 0.6382 0.6382 0.7192 0.7192 0.5491 0.5491 0.4979 0.4979 0.1166 0.3734 0.3163 0.3163 0.2857 0.2630 0.2630 0.2409 0.2006 0.1966 0.1940 0.1614 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.94670038 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404364.34484116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22452677 PAW double counting = 61145.63670435 -59522.57056993 entropy T*S EENTRO = 0.01174524 eigenvalues EBANDS = -2302.93512633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69725623 eV energy without entropy = -411.70900147 energy(sigma->0) = -411.70117131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.5500913E+00 (-0.1403383E-02) number of electron 674.0000009 magnetization 7.2452123 augmentation part 199.9144928 magnetization 6.0259115 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.342354 electrons x Angstroem Tr[quadrupol] -14435.574847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003429 eV added-field ion interaction -28.376692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39018E+00 rms(broyden)= 0.39018E+00 rms(prec ) = 0.40727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 16.2223 2.0101 1.9813 1.9813 1.8722 1.8722 1.1656 1.1656 0.7213 0.7213 0.6378 0.6378 0.5067 0.5067 0.5078 0.5078 0.3010 0.3010 0.1166 0.3717 0.3118 0.3118 0.2886 0.2562 0.2562 0.2410 0.2007 0.1970 0.1947 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.27217193 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404359.90753478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58785871 PAW double counting = 61144.94426737 -59522.03173354 entropy T*S EENTRO = 0.01656951 eigenvalues EBANDS = -2305.46255115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24734749 eV energy without entropy = -412.26391700 energy(sigma->0) = -412.25287066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.1756455E+00 (-0.9053518E-03) number of electron 674.0000009 magnetization 5.9134713 augmentation part 199.9375398 magnetization 4.8123451 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.347647 electrons x Angstroem Tr[quadrupol] -14435.519722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003536 eV added-field ion interaction -28.815482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33012E+00 rms(broyden)= 0.33012E+00 rms(prec ) = 0.34276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 17.3718 1.8608 1.8608 2.0149 2.0149 1.9533 1.2012 1.2012 0.7599 0.7599 0.6402 0.6402 0.6968 0.6968 0.5898 0.5519 0.5519 0.1166 0.4088 0.3963 0.3197 0.3197 0.2898 0.2898 0.2547 0.2419 0.2007 0.1970 0.1954 0.1613 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.83327438 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404352.71926946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34914751 PAW double counting = 61147.03822680 -59524.24735444 entropy T*S EENTRO = 0.01713781 eigenvalues EBANDS = -2312.02776002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42299295 eV energy without entropy = -412.44013076 energy(sigma->0) = -412.42870555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.1659293E+00 (-0.1578976E-02) number of electron 674.0000009 magnetization 4.9287011 augmentation part 199.9739954 magnetization 3.9933301 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.341738 electrons x Angstroem Tr[quadrupol] -14435.384167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003417 eV added-field ion interaction -28.325697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26500E+00 rms(broyden)= 0.26500E+00 rms(prec ) = 0.28244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 19.3845 2.3485 2.3485 1.4598 1.4598 1.6927 1.5552 1.5552 1.0861 1.0861 0.6399 0.6399 0.6616 0.6616 0.6298 0.6145 0.6145 0.4163 0.4163 0.1166 0.3583 0.3194 0.2958 0.2958 0.2736 0.2522 0.2420 0.2008 0.1970 0.1951 0.1613 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.32317892 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404338.88404702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09681273 PAW double counting = 61155.83943693 -59533.27484107 entropy T*S EENTRO = 0.01340371 eigenvalues EBANDS = -2326.03647096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58892229 eV energy without entropy = -412.60232599 energy(sigma->0) = -412.59339019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.1549674E+00 (-0.1811419E-02) number of electron 674.0000009 magnetization 3.9617810 augmentation part 200.0288838 magnetization 3.1624311 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.301918 electrons x Angstroem Tr[quadrupol] -14434.782496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002667 eV added-field ion interaction -24.124283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19138E+00 rms(broyden)= 0.19137E+00 rms(prec ) = 0.20432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 20.9627 2.7968 2.7968 1.7398 1.7398 1.4306 1.4306 1.4830 1.0372 1.0372 0.6396 0.6396 0.6920 0.6920 0.6671 0.6671 0.5548 0.5548 0.1166 0.3939 0.3939 0.3263 0.3263 0.2932 0.2932 0.2662 0.2419 0.2499 0.2008 0.1970 0.1951 0.1613 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.52534316 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404311.38504133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77570034 PAW double counting = 61179.18050408 -59557.04345740 entropy T*S EENTRO = 0.00928616 eigenvalues EBANDS = -2357.13982912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.74388964 eV energy without entropy = -412.75317580 energy(sigma->0) = -412.74698503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.1791448E+00 (-0.1340711E-02) number of electron 674.0000009 magnetization 3.0509752 augmentation part 200.0730136 magnetization 2.4211838 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.252507 electrons x Angstroem Tr[quadrupol] -14434.019394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001865 eV added-field ion interaction -19.422754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E+00 rms(broyden)= 0.13272E+00 rms(prec ) = 0.13840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 21.8581 2.8285 2.8285 1.7902 1.7902 1.4258 1.4258 1.5694 1.0924 1.0924 0.7678 0.7678 0.6393 0.6393 0.6380 0.6380 0.5434 0.5434 0.4653 0.4318 0.1166 0.3823 0.3173 0.3173 0.2936 0.2936 0.2637 0.2502 0.2420 0.2008 0.1970 0.1951 0.1613 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.22767300 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404282.58581584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43593781 PAW double counting = 61195.51390889 -59573.70634830 entropy T*S EENTRO = 0.00551771 eigenvalues EBANDS = -2390.14751222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92303449 eV energy without entropy = -412.92855220 energy(sigma->0) = -412.92487372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.1551287E+00 (-0.6445647E-03) number of electron 674.0000009 magnetization 2.3675752 augmentation part 200.0863971 magnetization 1.9023416 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.221426 electrons x Angstroem Tr[quadrupol] -14433.665728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction -16.371374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12041E+00 rms(broyden)= 0.12041E+00 rms(prec ) = 0.13676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 22.2511 3.0493 3.0493 1.7983 1.7983 1.4348 1.4348 1.6438 1.1206 1.1206 0.8021 0.8021 0.6401 0.6401 0.6609 0.6609 0.5825 0.5734 0.5734 0.3989 0.3989 0.1166 0.3310 0.3310 0.3063 0.2909 0.2909 0.2599 0.2420 0.2491 0.2008 0.1970 0.1951 0.1613 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.27948443 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404266.55816996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19478375 PAW double counting = 61192.19337026 -59570.41165014 entropy T*S EENTRO = 0.00305740 eigenvalues EBANDS = -2409.11264338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07816317 eV energy without entropy = -413.08122057 energy(sigma->0) = -413.07918230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.1432127E+00 (-0.7967790E-03) number of electron 674.0000009 magnetization 1.9227294 augmentation part 200.1039119 magnetization 1.5972827 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.152549 electrons x Angstroem Tr[quadrupol] -14432.817592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000681 eV added-field ion interaction -10.823722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11466E+00 rms(broyden)= 0.11466E+00 rms(prec ) = 0.14142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 22.3726 3.3514 3.3514 1.7688 1.7688 1.7489 1.4449 1.4449 1.0936 1.0936 0.8625 0.8625 0.6403 0.6403 0.6758 0.6758 0.6204 0.6204 0.6066 0.4214 0.4214 0.1166 0.3650 0.3445 0.3147 0.2941 0.2941 0.2744 0.2570 0.2421 0.2496 0.2008 0.1970 0.1951 0.1613 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82788990 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404240.89313018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94121851 PAW double counting = 61193.06760333 -59571.33789842 entropy T*S EENTRO = 0.00127653 eigenvalues EBANDS = -2440.16193997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22137584 eV energy without entropy = -413.22265237 energy(sigma->0) = -413.22180135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.1004636E+00 (-0.1070470E-02) number of electron 674.0000009 magnetization 1.4378774 augmentation part 200.1271879 magnetization 1.2087629 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.061819 electrons x Angstroem Tr[quadrupol] -14431.440025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -3.832900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75085E-01 rms(broyden)= 0.75081E-01 rms(prec ) = 0.87892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 22.7840 3.4979 3.4979 1.9774 1.7256 1.7256 1.4525 1.4525 1.0877 1.0877 0.9314 0.9314 0.6400 0.6400 0.7481 0.7481 0.6642 0.6642 0.5439 0.5439 0.4021 0.4021 0.1166 0.3333 0.3333 0.3089 0.2920 0.2920 0.2640 0.2531 0.2422 0.2387 0.2008 0.1970 0.1951 0.1613 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81928039 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404205.28595095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69647500 PAW double counting = 61199.71398435 -59578.09609423 entropy T*S EENTRO = -0.00028291 eigenvalues EBANDS = -2482.50285552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32183941 eV energy without entropy = -413.32155650 energy(sigma->0) = -413.32174511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.1555601E+00 (-0.7432980E-03) number of electron 674.0000009 magnetization 1.0599784 augmentation part 200.1411142 magnetization 0.9196937 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.011018 electrons x Angstroem Tr[quadrupol] -14430.172646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.584534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59952E-01 rms(broyden)= 0.59949E-01 rms(prec ) = 0.63996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 23.0676 3.4916 3.4916 2.2382 1.7055 1.7055 1.4546 1.4546 1.1136 1.1136 0.9245 0.9245 0.8133 0.8133 0.6400 0.6400 0.6579 0.6579 0.5526 0.5526 0.4036 0.4036 0.1166 0.3350 0.3350 0.3103 0.2939 0.2939 0.2784 0.2582 0.2419 0.2473 0.1613 0.1970 0.1951 0.2008 0.1709 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23682323 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404175.78468674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42998333 PAW double counting = 61201.89335162 -59580.31709488 entropy T*S EENTRO = -0.00115814 eigenvalues EBANDS = -2516.26822239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47739951 eV energy without entropy = -413.47624137 energy(sigma->0) = -413.47701346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.7727978E-01 (-0.3908276E-03) number of electron 674.0000009 magnetization 0.7361197 augmentation part 200.1460371 magnetization 0.6540611 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.053632 electrons x Angstroem Tr[quadrupol] -14429.334122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.525194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44575E-01 rms(broyden)= 0.44574E-01 rms(prec ) = 0.46807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 23.3619 3.4655 3.4655 2.6171 1.7353 1.7353 1.4558 1.4558 1.1731 1.1731 0.9185 0.9185 0.8318 0.8318 0.6399 0.6399 0.6500 0.6500 0.6132 0.4871 0.4871 0.4277 0.4277 0.1166 0.3476 0.3476 0.3140 0.2939 0.2939 0.2663 0.2422 0.2533 0.2478 0.2008 0.1970 0.1951 0.1613 0.1708 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17740250 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404157.39338968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28882649 PAW double counting = 61200.43014431 -59578.83095921 entropy T*S EENTRO = -0.00156386 eigenvalues EBANDS = -2536.55874430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55467929 eV energy without entropy = -413.55311543 energy(sigma->0) = -413.55415800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.6819915E-01 (-0.4183816E-03) number of electron 674.0000009 magnetization 0.4518551 augmentation part 200.1447304 magnetization 0.4037373 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.081173 electrons x Angstroem Tr[quadrupol] -14428.625065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 2.368772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34904E-01 rms(broyden)= 0.34903E-01 rms(prec ) = 0.38193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 23.5684 4.5524 3.0468 3.0468 1.8070 1.8070 1.4554 1.4554 1.4724 1.0151 1.0151 0.9344 0.9344 0.8192 0.8192 0.6400 0.6400 0.6611 0.6611 0.5349 0.5349 0.4273 0.4273 0.3992 0.1166 0.3414 0.3301 0.3086 0.2938 0.2938 0.2649 0.2528 0.2422 0.2447 0.2008 0.1970 0.1951 0.1613 0.1709 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02087160 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404144.49568323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18841291 PAW double counting = 61196.91735404 -59575.25009562 entropy T*S EENTRO = -0.00128976 eigenvalues EBANDS = -2549.33605284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62287843 eV energy without entropy = -413.62158867 energy(sigma->0) = -413.62244851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) :-0.1005065E+00 (-0.1206603E-02) number of electron 674.0000009 magnetization 0.2661218 augmentation part 200.1569652 magnetization 0.2469318 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.160782 electrons x Angstroem Tr[quadrupol] -14426.718653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction 3.732456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28669E-01 rms(broyden)= 0.28667E-01 rms(prec ) = 0.30736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 23.4635 6.5538 2.9394 2.9394 2.0117 1.8207 1.8207 1.4555 1.4555 1.0484 1.0484 0.9353 0.9353 0.8836 0.8836 0.6400 0.6400 0.6610 0.6610 0.5715 0.5715 0.5612 0.4266 0.4266 0.1166 0.3652 0.3510 0.3193 0.3088 0.2933 0.2933 0.2647 0.2526 0.2423 0.2440 0.2008 0.1970 0.1951 0.1613 0.1709 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38399192 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404108.76296741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00702369 PAW double counting = 61205.03511632 -59583.41515841 entropy T*S EENTRO = -0.00139573 eigenvalues EBANDS = -2586.30359978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72338495 eV energy without entropy = -413.72198922 energy(sigma->0) = -413.72291970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11762 total energy-change (2. order) :-0.6870870E-01 (-0.5615514E-03) number of electron 674.0000009 magnetization 0.0397762 augmentation part 200.1590728 magnetization 0.0337076 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.190514 electrons x Angstroem Tr[quadrupol] -14425.813200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction 4.422662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28490E-01 rms(broyden)= 0.28489E-01 rms(prec ) = 0.30714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 23.6222 7.7372 3.0839 3.0839 2.1162 1.7880 1.7880 1.4554 1.4554 1.0777 1.0777 0.9297 0.9297 0.9084 0.9084 0.6400 0.6400 0.6594 0.6594 0.6586 0.5492 0.5492 0.5181 0.4145 0.4145 0.1166 0.3485 0.3485 0.3195 0.3074 0.2938 0.2938 0.2645 0.2526 0.2423 0.2440 0.2008 0.1970 0.1951 0.1613 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07389277 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404093.11491452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91900531 PAW double counting = 61212.01250657 -59590.43096556 entropy T*S EENTRO = -0.00133343 eigenvalues EBANDS = -2602.58388925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79209365 eV energy without entropy = -413.79076022 energy(sigma->0) = -413.79164917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.5170734E-01 (-0.2945721E-03) number of electron 674.0000009 magnetization -0.1011603 augmentation part 200.1583332 magnetization -0.0779405 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.188075 electrons x Angstroem Tr[quadrupol] -14425.883710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 12.222083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23195E-01 rms(broyden)= 0.23194E-01 rms(prec ) = 0.24708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 23.7980 8.9051 3.1729 3.1729 1.9465 1.7984 1.7984 1.4554 1.4554 1.2225 1.2225 0.9936 0.9936 0.9044 0.9044 0.6400 0.6400 0.6612 0.6612 0.6886 0.6886 0.5516 0.5516 0.4228 0.4228 0.1166 0.3639 0.3510 0.3242 0.3076 0.2937 0.2937 0.2905 0.2644 0.2527 0.2423 0.2440 0.2008 0.1970 0.1951 0.1613 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87334046 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404089.41931145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87168749 PAW double counting = 61212.48586718 -59590.90148446 entropy T*S EENTRO = -0.00130641 eigenvalues EBANDS = -2614.08619826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84380099 eV energy without entropy = -413.84249458 energy(sigma->0) = -413.84336552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.3623754E-01 (-0.1744287E-03) number of electron 674.0000009 magnetization -0.1659793 augmentation part 200.1575814 magnetization -0.1169803 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.175334 electrons x Angstroem Tr[quadrupol] -14425.932268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction 14.532958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21293E-01 rms(broyden)= 0.21292E-01 rms(prec ) = 0.23055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 23.8410 9.4839 3.1970 3.1970 1.4555 1.4555 1.8056 1.8056 1.7059 1.7059 1.2268 1.0566 1.0566 0.8897 0.8897 0.6400 0.6400 0.6610 0.6610 0.7019 0.7019 0.5380 0.5380 0.4690 0.4189 0.4189 0.1166 0.3524 0.3524 0.3128 0.3128 0.2935 0.2935 0.2660 0.2625 0.2524 0.2423 0.2439 0.2008 0.1970 0.1951 0.1613 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.18435121 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404088.62890002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84575102 PAW double counting = 61210.77493761 -59589.17384942 entropy T*S EENTRO = -0.00115222 eigenvalues EBANDS = -2617.21478116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88003853 eV energy without entropy = -413.87888630 energy(sigma->0) = -413.87965445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.2847566E-01 (-0.8877863E-04) number of electron 674.0000009 magnetization -0.0990692 augmentation part 200.1557927 magnetization -0.0347871 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.165018 electrons x Angstroem Tr[quadrupol] -14425.977759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction 15.154959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18451E-01 rms(broyden)= 0.18450E-01 rms(prec ) = 0.20685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 24.0650 8.9357 2.6546 2.0352 2.0352 1.8201 1.8201 1.4212 1.4212 1.0461 1.0461 0.8599 0.8599 0.7135 0.7135 0.7516 0.7516 0.5776 0.5776 0.5476 0.4746 0.4746 0.1475 0.1475 0.3683 0.1676 0.1708 0.3369 0.3369 0.3135 0.3030 0.3030 0.2010 0.1973 0.1954 0.2639 0.2531 0.2426 0.2437 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80645520 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404089.62189166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83182275 PAW double counting = 61209.77082757 -59588.15573082 entropy T*S EENTRO = -0.00115691 eigenvalues EBANDS = -2616.87244478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90851419 eV energy without entropy = -413.90735728 energy(sigma->0) = -413.90812855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12095 total energy-change (2. order) :-0.2027086E-01 (-0.1665309E-03) number of electron 674.0000009 magnetization -0.0254887 augmentation part 200.1455163 magnetization 0.0191577 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.129416 electrons x Angstroem Tr[quadrupol] -14426.323661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction 13.043682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92154E-02 rms(broyden)= 0.92123E-02 rms(prec ) = 0.99220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 23.9326 9.9933 2.8766 2.1293 2.1293 1.8368 1.8368 1.4255 1.4255 1.0505 1.0505 0.8597 0.8597 0.8353 0.8353 0.7236 0.7236 0.6006 0.6006 0.5325 0.5325 0.4684 0.4684 0.3708 0.1460 0.1460 0.3325 0.3325 0.1677 0.1708 0.3079 0.3079 0.2985 0.2009 0.1954 0.1973 0.2639 0.2524 0.2424 0.2439 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.69548417 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404100.51342771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86537253 PAW double counting = 61204.71370575 -59583.02757178 entropy T*S EENTRO = -0.00093164 eigenvalues EBANDS = -2603.99502083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92878505 eV energy without entropy = -413.92785341 energy(sigma->0) = -413.92847450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.4336733E-01 (-0.7762705E-04) number of electron 674.0000009 magnetization -0.0311203 augmentation part 200.1419220 magnetization -0.0092366 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.120324 electrons x Angstroem Tr[quadrupol] -14426.334044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 12.845355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64083E-02 rms(broyden)= 0.64074E-02 rms(prec ) = 0.77540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 23.9404 10.8784 3.0317 2.2102 2.2102 1.7999 1.7999 1.4243 1.4243 1.0844 1.0844 0.8521 0.8521 0.9498 0.9498 0.6991 0.6991 0.6320 0.6320 0.5596 0.5596 0.4632 0.4632 0.4061 0.1464 0.1464 0.3648 0.1677 0.1708 0.2009 0.1954 0.1974 0.3297 0.3297 0.3067 0.3067 0.2982 0.2639 0.2523 0.2424 0.2441 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.49722418 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404102.15034209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83719289 PAW double counting = 61205.64365457 -59583.95776256 entropy T*S EENTRO = -0.00099337 eigenvalues EBANDS = -2602.17473045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97215239 eV energy without entropy = -413.97115902 energy(sigma->0) = -413.97182126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9930 total energy-change (2. order) :-0.1983872E-01 (-0.1844512E-04) number of electron 674.0000009 magnetization -0.0474753 augmentation part 200.1417485 magnetization -0.0307541 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.114058 electrons x Angstroem Tr[quadrupol] -14426.327586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction 11.836056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55632E-02 rms(broyden)= 0.55629E-02 rms(prec ) = 0.73972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 23.9358 11.4163 3.1066 2.2982 2.2982 1.7849 1.7849 1.4293 1.4293 1.1748 1.1748 0.8518 0.8518 0.9310 0.9310 0.7029 0.7029 0.6554 0.6554 0.5922 0.5922 0.4905 0.4905 0.4937 0.1465 0.1465 0.3746 0.1677 0.1708 0.2009 0.1954 0.1974 0.3545 0.3276 0.3276 0.3040 0.3040 0.2976 0.2639 0.2523 0.2424 0.2440 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.48796813 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404103.25792566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82132405 PAW double counting = 61205.73297030 -59584.05609223 entropy T*S EENTRO = -0.00099511 eigenvalues EBANDS = -2600.05284506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99199111 eV energy without entropy = -413.99099600 energy(sigma->0) = -413.99165941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8859 total energy-change (2. order) :-0.8884420E-02 (-0.7258987E-05) number of electron 674.0000009 magnetization -0.0493193 augmentation part 200.1424880 magnetization -0.0311680 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.108533 electrons x Angstroem Tr[quadrupol] -14426.371811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 11.586517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60075E-02 rms(broyden)= 0.60073E-02 rms(prec ) = 0.81015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5211 23.8670 11.8327 3.2557 2.3408 2.3408 1.7841 1.7841 1.4315 1.4315 1.2176 1.2176 0.8660 0.8660 0.9656 0.9656 0.7180 0.7180 0.7535 0.7535 0.5957 0.5957 0.5129 0.5129 0.4815 0.1472 0.1472 0.4081 0.1676 0.1708 0.3687 0.2009 0.1954 0.1974 0.3337 0.3337 0.2883 0.3042 0.3042 0.3071 0.2637 0.2523 0.2421 0.2440 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23846453 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404104.18648042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81352720 PAW double counting = 61205.53607525 -59583.86692221 entropy T*S EENTRO = -0.00102269 eigenvalues EBANDS = -2598.86812165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00087553 eV energy without entropy = -413.99985284 energy(sigma->0) = -414.00053463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9044 total energy-change (2. order) :-0.6743305E-02 (-0.7923340E-05) number of electron 674.0000009 magnetization -0.0198058 augmentation part 200.1430098 magnetization -0.0022792 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.101373 electrons x Angstroem Tr[quadrupol] -14426.438339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction 11.124691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45094E-02 rms(broyden)= 0.45091E-02 rms(prec ) = 0.57992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 19.4355 11.5676 2.9964 2.4313 1.8208 1.2733 1.2733 1.5427 1.5427 1.1720 1.1720 0.9150 0.9150 0.6869 0.6869 0.5658 0.5658 0.5922 0.5922 0.5192 0.5192 0.1236 0.4163 0.3836 0.1547 0.3555 0.1677 0.1709 0.1955 0.2010 0.3173 0.3173 0.3050 0.2952 0.2337 0.2714 0.2635 0.2524 0.2446 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.77668331 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404105.69880705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80916122 PAW double counting = 61205.55821031 -59583.89732268 entropy T*S EENTRO = -0.00099244 eigenvalues EBANDS = -2596.88815597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00761884 eV energy without entropy = -414.00662640 energy(sigma->0) = -414.00728802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) :-0.1253773E-02 (-0.2879644E-05) number of electron 674.0000009 magnetization -0.0251715 augmentation part 200.1431523 magnetization -0.0147587 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.100010 electrons x Angstroem Tr[quadrupol] -14426.426966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 10.676684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36900E-02 rms(broyden)= 0.36898E-02 rms(prec ) = 0.48682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 19.4809 11.6748 3.7114 2.4226 1.2816 1.2816 1.7652 1.6195 1.6195 1.5118 1.1808 0.8679 0.8679 0.6426 0.6426 0.6606 0.6606 0.5809 0.5809 0.5146 0.5146 0.1213 0.4156 0.4156 0.3610 0.1552 0.1677 0.1709 0.1953 0.2010 0.3383 0.3216 0.3085 0.3061 0.2938 0.2313 0.2634 0.2566 0.2529 0.2445 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.32868391 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404105.89170151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80793999 PAW double counting = 61205.52593333 -59583.86457592 entropy T*S EENTRO = -0.00097991 eigenvalues EBANDS = -2596.24777696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00887261 eV energy without entropy = -414.00789270 energy(sigma->0) = -414.00854597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7922 total energy-change (2. order) :-0.1895127E-02 (-0.3914026E-05) number of electron 674.0000009 magnetization -0.0349930 augmentation part 200.1431495 magnetization -0.0244481 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.091919 electrons x Angstroem Tr[quadrupol] -14426.500131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 9.812951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31144E-02 rms(broyden)= 0.31141E-02 rms(prec ) = 0.42602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 19.5067 11.7208 4.0809 2.4173 1.2742 1.2742 1.8590 1.6134 1.6134 1.5276 1.1679 0.8882 0.8882 0.9298 0.6765 0.6765 0.6673 0.5774 0.5774 0.5357 0.5357 0.5126 0.1215 0.4118 0.3918 0.3624 0.1550 0.1677 0.1709 0.2010 0.1953 0.3201 0.3201 0.3027 0.3027 0.2875 0.2307 0.2634 0.2519 0.2519 0.2445 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.46499645 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404107.93690587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81053320 PAW double counting = 61205.05079904 -59583.39109043 entropy T*S EENTRO = -0.00097592 eigenvalues EBANDS = -2593.34172867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01076773 eV energy without entropy = -414.00979182 energy(sigma->0) = -414.01044243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6941 total energy-change (2. order) :-0.9197893E-03 (-0.1542131E-05) number of electron 674.0000009 magnetization -0.0349132 augmentation part 200.1430721 magnetization -0.0238053 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.087634 electrons x Angstroem Tr[quadrupol] -14426.544018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 9.355481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27921E-02 rms(broyden)= 0.27918E-02 rms(prec ) = 0.37501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 19.4974 11.8467 4.5538 2.4097 2.0066 1.2732 1.2732 1.7097 1.5988 1.5988 1.1350 1.1350 0.9107 0.9107 0.6713 0.6713 0.6881 0.5738 0.5738 0.5663 0.5421 0.5421 0.4633 0.1222 0.4000 0.3935 0.3590 0.1553 0.1677 0.1709 0.2010 0.1954 0.3199 0.3199 0.3029 0.3029 0.2884 0.2304 0.2634 0.2539 0.2507 0.2445 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00754852 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404108.98853568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81102320 PAW double counting = 61204.65635145 -59582.99607628 entropy T*S EENTRO = -0.00098204 eigenvalues EBANDS = -2591.83462115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01168752 eV energy without entropy = -414.01070548 energy(sigma->0) = -414.01136018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6921 total energy-change (2. order) :-0.6829997E-03 (-0.1290852E-05) number of electron 674.0000009 magnetization -0.0295576 augmentation part 200.1428742 magnetization -0.0195294 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.083988 electrons x Angstroem Tr[quadrupol] -14426.574091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 8.715610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18495E-02 rms(broyden)= 0.18491E-02 rms(prec ) = 0.21771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 19.5035 11.9834 4.8586 2.4081 2.2070 1.7089 1.6200 1.6200 1.2522 1.2522 1.1159 1.1159 1.0223 0.8698 0.8698 0.6654 0.6654 0.6051 0.6051 0.5733 0.5494 0.5494 0.4927 0.1235 0.3982 0.3982 0.1563 0.3634 0.1678 0.1710 0.1950 0.2009 0.3331 0.2297 0.3194 0.3144 0.3035 0.2982 0.2871 0.2633 0.2540 0.2506 0.2447 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.36769655 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404109.99786340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81211559 PAW double counting = 61204.45837616 -59582.79761722 entropy T*S EENTRO = -0.00097945 eigenvalues EBANDS = -2590.18770322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01237052 eV energy without entropy = -414.01139108 energy(sigma->0) = -414.01204404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6020 total energy-change (2. order) :-0.2102652E-03 (-0.5653638E-06) number of electron 674.0000009 magnetization -0.0254709 augmentation part 200.1427645 magnetization -0.0169945 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.082074 electrons x Angstroem Tr[quadrupol] -14426.596327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 8.517021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14363E-02 rms(broyden)= 0.14359E-02 rms(prec ) = 0.15967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 13.4916 11.1546 4.5125 2.4686 2.1698 1.2879 1.2879 1.6071 1.6071 1.3612 0.9173 0.9173 0.7500 0.7500 0.7553 0.7553 0.6125 0.5192 0.5192 0.4837 0.4837 0.1276 0.4020 0.4020 0.1598 0.1679 0.1711 0.3586 0.1946 0.3291 0.2246 0.3070 0.3070 0.2829 0.2904 0.2640 0.2544 0.2504 0.2435 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16911611 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404110.53098287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81300056 PAW double counting = 61204.42641366 -59582.76559305 entropy T*S EENTRO = -0.00097602 eigenvalues EBANDS = -2589.45716364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01258079 eV energy without entropy = -414.01160477 energy(sigma->0) = -414.01225545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5919 total energy-change (2. order) :-0.1915827E-04 (-0.3101417E-06) number of electron 674.0000009 magnetization -0.0207586 augmentation part 200.1428011 magnetization -0.0133881 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.083047 electrons x Angstroem Tr[quadrupol] -14426.372976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 3.910159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17298E-02 rms(broyden)= 0.17293E-02 rms(prec ) = 0.22718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 13.9392 11.2902 4.5477 2.4745 2.1766 1.3131 1.3131 1.6132 1.6132 1.3616 0.9412 0.9412 0.7668 0.7668 0.7139 0.7139 0.6322 0.6322 0.0686 0.5211 0.4924 0.4924 0.4508 0.1604 0.1676 0.1711 0.3926 0.3744 0.3596 0.1941 0.3238 0.2241 0.3074 0.3001 0.2817 0.2901 0.2649 0.2493 0.2493 0.2435 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.56224992 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404110.83502769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81348190 PAW double counting = 61204.42607114 -59582.76551349 entropy T*S EENTRO = -0.00096890 eigenvalues EBANDS = -2584.54649728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01259995 eV energy without entropy = -414.01163105 energy(sigma->0) = -414.01227698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3545 total energy-change (2. order) : 0.4551712E-04 (-0.5215338E-07) number of electron 674.0000009 magnetization -0.0160136 augmentation part 200.1428167 magnetization -0.0099153 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.083910 electrons x Angstroem Tr[quadrupol] -14426.257095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 1.697566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14758E-02 rms(broyden)= 0.14753E-02 rms(prec ) = 0.19735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 14.1415 11.3586 4.4870 2.5545 2.1739 1.6805 1.6805 1.3367 1.3367 1.3587 0.9673 0.9673 0.8218 0.8218 0.7330 0.7330 0.6417 0.6417 0.5305 0.5305 0.0820 0.5073 0.4531 0.4531 0.1595 0.1675 0.1711 0.1942 0.3792 0.3679 0.3507 0.2216 0.3200 0.3078 0.3078 0.2535 0.2503 0.2434 0.2446 0.2633 0.2811 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34965280 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404110.79715351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81333328 PAW double counting = 61204.43992317 -59582.77934842 entropy T*S EENTRO = -0.00097101 eigenvalues EBANDS = -2582.37159520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01255443 eV energy without entropy = -414.01158342 energy(sigma->0) = -414.01223076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4444 total energy-change (2. order) : 0.3706861E-04 (-0.8045252E-07) number of electron 674.0000009 magnetization -0.0042552 augmentation part 200.1428136 magnetization 0.0005178 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.083366 electrons x Angstroem Tr[quadrupol] -14426.208350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 0.691618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87566E-03 rms(broyden)= 0.87482E-03 rms(prec ) = 0.99313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 14.1167 11.7736 4.6329 2.6272 2.2679 1.8293 1.8293 1.3090 1.3090 1.3272 1.1031 1.1031 0.7363 0.7363 0.7628 0.7628 0.6569 0.6569 0.0436 0.5684 0.5684 0.4796 0.4796 0.4628 0.4628 0.3782 0.1587 0.1674 0.1709 0.3600 0.1945 0.3356 0.2185 0.3207 0.3082 0.2985 0.2805 0.2678 0.2645 0.2507 0.2489 0.2434 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34370744 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404110.81577437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81314692 PAW double counting = 61204.44166934 -59582.78116923 entropy T*S EENTRO = -0.00098375 eigenvalues EBANDS = -2581.34671818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01251736 eV energy without entropy = -414.01153361 energy(sigma->0) = -414.01218945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5998 total energy-change (2. order) :-0.3884555E-04 (-0.2755600E-06) number of electron 674.0000009 magnetization -0.0053308 augmentation part 200.1427461 magnetization -0.0033543 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.081940 electrons x Angstroem Tr[quadrupol] -14426.201417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 0.190831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10005E-02 rms(broyden)= 0.99978E-03 rms(prec ) = 0.14139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 14.1091 11.7040 4.7559 2.6891 2.4042 1.8832 1.8832 1.2934 1.2934 1.2431 1.2431 1.0551 0.8042 0.8042 0.8329 0.6689 0.6689 0.7080 0.5473 0.5473 0.0469 0.5605 0.5605 0.4813 0.4813 0.3842 0.3842 0.3588 0.1586 0.1675 0.1709 0.1946 0.2151 0.3204 0.3122 0.3029 0.2988 0.2786 0.2645 0.2645 0.2425 0.2446 0.2506 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84292690 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.11052682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81361750 PAW double counting = 61204.50835666 -59582.84827272 entropy T*S EENTRO = -0.00098747 eigenvalues EBANDS = -2580.55127472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01255621 eV energy without entropy = -414.01156873 energy(sigma->0) = -414.01222705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3432 total energy-change (2. order) :-0.9135295E-04 (-0.8490626E-07) number of electron 674.0000009 magnetization -0.0021613 augmentation part 200.1427676 magnetization -0.0001447 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.081069 electrons x Angstroem Tr[quadrupol] -14426.214558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction 0.188802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70510E-03 rms(broyden)= 0.70417E-03 rms(prec ) = 0.95797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 11.5933 5.5768 4.6855 2.6503 2.3964 1.6718 1.0887 1.0887 1.2760 1.1824 1.1824 0.8412 0.7692 0.7692 0.7443 0.0501 0.6688 0.6109 0.5157 0.5157 0.5106 0.4703 0.4703 0.3859 0.3859 0.1674 0.1710 0.1945 0.2016 0.3430 0.3278 0.3079 0.2946 0.2842 0.2653 0.2587 0.2512 0.2453 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84090260 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.28460332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81368156 PAW double counting = 61204.50556462 -59582.84566049 entropy T*S EENTRO = -0.00098656 eigenvalues EBANDS = -2580.37515043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01264756 eV energy without entropy = -414.01166100 energy(sigma->0) = -414.01231871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3572 total energy-change (2. order) :-0.5835123E-04 (-0.7518458E-07) number of electron 674.0000009 magnetization -0.0032075 augmentation part 200.1427385 magnetization -0.0019954 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.080390 electrons x Angstroem Tr[quadrupol] -14426.220718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 0.187220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51886E-03 rms(broyden)= 0.51761E-03 rms(prec ) = 0.72873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 11.6250 5.1647 5.0085 2.9877 2.3747 1.6910 1.0899 1.0899 1.2778 1.2778 1.1522 0.8685 0.7592 0.7592 0.7507 0.6899 0.6899 0.0499 0.5896 0.5088 0.5088 0.4718 0.4258 0.4258 0.3700 0.3700 0.1675 0.1710 0.1941 0.2027 0.3287 0.3287 0.2220 0.3083 0.2939 0.2826 0.2606 0.2540 0.2432 0.2458 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83932327 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.35931156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81381664 PAW double counting = 61204.56785043 -59582.90805207 entropy T*S EENTRO = -0.00098432 eigenvalues EBANDS = -2580.29895276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01270591 eV energy without entropy = -414.01172159 energy(sigma->0) = -414.01237780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3063 total energy-change (2. order) :-0.3650926E-04 (-0.3966392E-07) number of electron 674.0000009 magnetization -0.0035877 augmentation part 200.1427551 magnetization -0.0022373 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.079904 electrons x Angstroem Tr[quadrupol] -14426.238917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 0.424496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39235E-03 rms(broyden)= 0.39070E-03 rms(prec ) = 0.52514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 11.6344 5.1871 5.1871 3.2471 2.3988 1.7373 1.0847 1.0847 1.3527 1.3527 1.1575 0.9315 0.7375 0.7375 0.7688 0.7688 0.7439 0.0455 0.6093 0.5169 0.5169 0.5456 0.4611 0.4267 0.3930 0.3861 0.3574 0.1674 0.1710 0.1933 0.1954 0.2151 0.3260 0.3085 0.2993 0.2922 0.2781 0.2604 0.2430 0.2451 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07660134 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.42649613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81377037 PAW double counting = 61204.53590418 -59582.87595140 entropy T*S EENTRO = -0.00098244 eigenvalues EBANDS = -2580.46919281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01274242 eV energy without entropy = -414.01175999 energy(sigma->0) = -414.01241494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3187 total energy-change (2. order) :-0.4956870E-04 (-0.4784263E-07) number of electron 674.0000009 magnetization -0.0021379 augmentation part 200.1427716 magnetization -0.0008074 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.079357 electrons x Angstroem Tr[quadrupol] -14426.256227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 0.658363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32374E-03 rms(broyden)= 0.32173E-03 rms(prec ) = 0.40399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 11.5830 5.5188 5.5188 3.4830 2.4108 1.9555 1.0844 1.0844 1.3695 1.3000 1.3000 0.9806 0.8004 0.8004 0.7379 0.7379 0.7383 0.5494 0.5494 0.6291 0.0442 0.5572 0.5034 0.4556 0.4261 0.3770 0.3770 0.1675 0.1710 0.1888 0.1950 0.2043 0.3419 0.3274 0.2284 0.3083 0.2964 0.2831 0.2665 0.2602 0.2445 0.2470 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31047140 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.47444176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81364515 PAW double counting = 61204.50669346 -59582.84659517 entropy T*S EENTRO = -0.00098222 eigenvalues EBANDS = -2580.65518732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01279199 eV energy without entropy = -414.01180977 energy(sigma->0) = -414.01246458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3364 total energy-change (2. order) :-0.3547745E-04 (-0.5395130E-07) number of electron 674.0000009 magnetization -0.0031474 augmentation part 200.1427729 magnetization -0.0022746 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.078849 electrons x Angstroem Tr[quadrupol] -14426.272032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 0.889397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27557E-03 rms(broyden)= 0.27321E-03 rms(prec ) = 0.36991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 11.6206 5.7425 5.7425 3.6552 2.3989 2.0154 1.5581 1.0904 1.0904 1.2946 1.2946 0.9969 0.8662 0.8662 0.7205 0.7205 0.7091 0.7091 0.0446 0.5536 0.5536 0.6163 0.5481 0.4746 0.4177 0.3811 0.3811 0.1674 0.1711 0.1825 0.1972 0.1943 0.2210 0.3437 0.3332 0.3253 0.3080 0.2950 0.2815 0.2610 0.2610 0.2446 0.2471 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54150725 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.50632562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81354781 PAW double counting = 61204.50781709 -59582.84768325 entropy T*S EENTRO = -0.00098217 eigenvalues EBANDS = -2580.85431303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01282747 eV energy without entropy = -414.01184529 energy(sigma->0) = -414.01250008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2802 total energy-change (2. order) :-0.4412473E-04 (-0.2641048E-07) number of electron 674.0000009 magnetization -0.0006049 augmentation part 200.1427888 magnetization 0.0004441 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.078617 electrons x Angstroem Tr[quadrupol] -14426.285581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 1.121356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19379E-03 rms(broyden)= 0.19042E-03 rms(prec ) = 0.19954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 10.5979 6.0235 3.4251 3.4251 2.2405 1.9114 1.7276 1.3356 1.3356 1.0447 0.9141 0.7936 0.7078 0.7078 0.5762 0.5762 0.6992 0.6611 0.0430 0.5237 0.5019 0.4085 0.4085 0.1673 0.1710 0.1726 0.1943 0.3588 0.3504 0.3355 0.3120 0.3120 0.3199 0.2972 0.2869 0.2593 0.2532 0.2422 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77346802 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.50254647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81339822 PAW double counting = 61204.50226592 -59582.84211837 entropy T*S EENTRO = -0.00098188 eigenvalues EBANDS = -2581.08996151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01287159 eV energy without entropy = -414.01188971 energy(sigma->0) = -414.01254430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2627 total energy-change (2. order) :-0.1202095E-04 (-0.1695760E-07) number of electron 674.0000009 magnetization -0.0018592 augmentation part 200.1427732 magnetization -0.0014923 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.078481 electrons x Angstroem Tr[quadrupol] -14426.309199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 1.587725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90400E-04 rms(broyden)= 0.82938E-04 rms(prec ) = 0.88659E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 10.6513 6.5560 3.5311 3.5311 2.2416 1.8598 1.8598 1.3278 1.3278 1.1588 0.9156 0.8164 0.7743 0.7071 0.7071 0.6653 0.5751 0.5751 0.0456 0.5280 0.5100 0.4648 0.4238 0.1674 0.1698 0.1709 0.1941 0.3651 0.3416 0.3416 0.3302 0.3190 0.3190 0.3093 0.2946 0.2669 0.2332 0.2543 0.2518 0.2423 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23983690 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.48682115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81335747 PAW double counting = 61204.52609404 -59582.86591266 entropy T*S EENTRO = -0.00098213 eigenvalues EBANDS = -2581.57206055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01288361 eV energy without entropy = -414.01190148 energy(sigma->0) = -414.01255624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2506 total energy-change (2. order) :-0.2220409E-04 (-0.1438135E-07) number of electron 674.0000009 magnetization -0.0017242 augmentation part 200.1427834 magnetization -0.0011251 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.078319 electrons x Angstroem Tr[quadrupol] -14426.322229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 1.818136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11294E-03 rms(broyden)= 0.10707E-03 rms(prec ) = 0.11900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 10.6611 6.6932 3.8515 3.8515 2.2988 1.9373 1.9373 1.3910 1.3910 1.2544 0.9415 0.8822 0.7678 0.7678 0.7755 0.6585 0.0482 0.5988 0.5224 0.5224 0.5281 0.5017 0.4369 0.1674 0.1698 0.1708 0.1941 0.2150 0.3664 0.3614 0.3404 0.3404 0.3160 0.3160 0.2436 0.2466 0.2466 0.2556 0.2656 0.2945 0.3178 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47024871 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.49148677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81329909 PAW double counting = 61204.52362699 -59582.86352792 entropy T*S EENTRO = -0.00098159 eigenvalues EBANDS = -2581.79768878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01290582 eV energy without entropy = -414.01192422 energy(sigma->0) = -414.01257862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2545 total energy-change (2. order) :-0.1547717E-04 (-0.1456256E-07) number of electron 674.0000009 magnetization -0.0010426 augmentation part 200.1427814 magnetization -0.0005284 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.078136 electrons x Angstroem Tr[quadrupol] -14426.334876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 2.047003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95488E-04 rms(broyden)= 0.88462E-04 rms(prec ) = 0.10485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 10.6747 7.0585 4.7537 3.4236 2.4655 1.9414 1.9414 1.4975 1.3419 1.3419 1.0561 0.8969 0.7822 0.7822 0.7844 0.6912 0.0478 0.6242 0.5179 0.5179 0.5558 0.5138 0.4876 0.4164 0.1671 0.1706 0.1706 0.1953 0.1953 0.3276 0.3276 0.3599 0.3497 0.3302 0.3302 0.3181 0.2981 0.2915 0.2380 0.2621 0.2557 0.2457 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69911720 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.49150321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81327126 PAW double counting = 61204.52742886 -59582.86733680 entropy T*S EENTRO = -0.00098169 eigenvalues EBANDS = -2582.02652138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01292129 eV energy without entropy = -414.01193961 energy(sigma->0) = -414.01259407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2447 total energy-change (2. order) :-0.8567768E-05 (-0.1236669E-07) number of electron 674.0000009 magnetization -0.0010426 augmentation part 200.1427814 magnetization -0.0005284 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077982 electrons x Angstroem Tr[quadrupol] -14426.346894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 2.275644 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92775913 Ewald energy TEWEN = 354246.38297115 -Hartree energ DENC = -404111.48774705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81327416 PAW double counting = 61204.53191669 -59582.87178274 entropy T*S EENTRO = -0.00098222 eigenvalues EBANDS = -2582.25897229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01292986 eV energy without entropy = -414.01194765 energy(sigma->0) = -414.01260246 -------------------------------------------------------------------------------------------------------- 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 -73.9539 2 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81852 E6 (eV) : -20.0088 E8 (eV) : -17.8098 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389885.95987388981.53189************ -437.53896 -111.67621 84.77063 Hartree400032.17369399356.65093************ -293.89028 -105.19754 94.70287 E(xc) -2989.71576 -2990.49217 -3008.60163 -0.58547 -0.04607 -0.04622 Local ************************807722.30290 717.23289 215.46631 -186.04432 n-local 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-.145E+02 -.432E-04 -.328E-04 -.674E-04 ----------------------------------------------------------------------------------------------- -.582E+02 -.280E+02 0.391E+01 -.426E-12 -.256E-12 -.125E-10 0.582E+02 0.280E+02 -.387E+01 -.634E-04 0.627E-06 -.344E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00548 6.36647 0.03098 -0.009627 0.003852 -0.016617 9.61956 8.76603 0.02784 0.001098 0.001814 -0.029722 8.23427 6.36576 0.03312 0.005117 0.010419 -0.011208 6.84819 8.76697 0.03063 0.000762 -0.000454 -0.011073 12.39152 3.96449 0.03256 0.002131 0.002892 -0.006087 11.00550 1.56493 0.03169 0.009032 -0.001142 0.002126 9.62015 3.96531 0.03056 -0.001239 0.009122 -0.016470 2.68938 1.56546 0.03059 0.008026 0.007229 -0.014683 15.16339 8.76663 0.03466 0.001939 0.001827 -0.007772 13.77692 6.36610 0.03262 -0.008982 0.002856 -0.025374 12.39096 8.76606 0.03154 -0.005640 0.003820 -0.019712 5.46178 6.36588 0.03341 0.010622 0.001490 -0.018133 8.23430 1.56413 0.03162 -0.005238 0.005046 -0.011619 6.84823 3.96529 0.03329 0.002055 0.001944 -0.004896 5.46246 1.56510 0.03292 -0.009159 -0.003079 -0.013818 4.07603 3.96529 0.03227 0.001026 -0.003629 -0.013138 12.39114 7.16366 2.32415 -0.006435 0.001972 -0.032528 11.00620 4.76433 2.32359 -0.012640 -0.010894 -0.015409 9.61975 7.16542 2.32687 -0.000727 0.000064 -0.037548 13.78083 4.76438 2.32806 -0.015294 -0.013908 -0.051276 11.00426 9.56474 2.32439 0.005589 -0.004764 -0.030585 4.07771 2.36695 2.32838 0.010693 -0.012585 -0.027515 8.23537 9.56608 2.32063 -0.001158 -0.001682 -0.038984 12.39672 2.36700 2.33028 0.010827 -0.011990 -0.032999 8.23122 4.76603 2.32664 0.009594 -0.007724 -0.022225 6.84672 7.16275 2.32764 0.013812 -0.003166 -0.031534 5.46045 4.76471 2.33039 0.015738 -0.015606 -0.066648 15.16395 7.16013 2.32741 -0.002409 0.009414 -0.044154 9.62022 2.36419 2.32404 0.005437 -0.004957 -0.013102 13.77713 9.56463 2.32577 -0.006569 0.006170 -0.014847 6.84420 2.36571 2.32737 0.007903 -0.011728 -0.031705 16.54972 9.56046 2.32874 0.006043 -0.006052 -0.009196 5.46372 3.16104 4.58661 0.022399 -0.012240 0.022833 4.07631 5.55893 4.57737 -0.014127 -0.002281 -0.024336 2.69763 3.16050 4.58906 -0.030767 -0.019254 0.014540 12.38805 5.55599 4.57320 -0.022028 -0.005883 0.016059 6.85237 0.76090 4.57820 0.003174 0.005929 0.065846 11.00498 7.95822 4.57603 0.002088 0.001927 0.028770 4.07590 0.75636 4.57479 0.007901 0.000801 0.031647 13.77743 7.96230 4.57236 -0.001552 0.020886 0.027283 9.61866 5.55310 4.58087 -0.007909 -0.002144 0.064047 8.23714 3.15711 4.57516 0.015299 -0.019721 0.089832 6.84962 5.55600 4.58435 0.042011 -0.000839 -0.017096 11.00403 3.15764 4.57864 -0.001433 -0.002736 0.048215 8.23308 7.96127 4.57404 0.004901 -0.013929 0.036279 1.30149 0.75933 4.57344 0.005669 0.000775 0.038655 5.46224 7.95491 4.58444 0.008249 0.027273 0.018632 9.61813 0.76122 4.57954 -0.001370 -0.000627 0.058952 6.86763 3.93280 6.87523 -0.080654 0.000231 -0.152825 5.46134 1.53901 6.86894 -0.000837 0.012801 0.049963 4.06232 3.94601 6.87200 -0.006801 0.007793 -0.109529 8.23647 1.55235 6.90253 0.005377 -0.019437 0.038177 5.46881 6.36741 6.85442 0.014247 -0.034225 -0.131267 15.15716 8.75994 6.87321 -0.006255 0.009499 0.051435 13.75532 6.36289 6.84957 0.000890 0.013486 -0.039479 12.38792 8.75325 6.87160 0.002874 0.031435 0.023263 2.68582 1.54084 6.87027 0.005443 0.010970 0.041849 12.38122 3.94960 6.87201 -0.022768 0.009377 0.039467 11.00550 1.54915 6.87353 -0.011250 0.011925 0.022045 9.62038 3.94547 6.90191 0.028882 -0.023873 0.040773 9.61933 8.74760 6.87346 -0.001278 0.008448 0.019179 8.24660 6.35497 6.88650 0.048463 0.144299 -0.267984 6.85382 8.75623 6.87192 0.009540 0.004683 0.047145 11.00214 6.35022 6.87538 -0.027367 -0.015913 0.022511 8.25009 3.44134 9.32836 0.003245 1.608569 1.457662 8.12223 5.48682 8.97700 1.095716 0.966655 -0.530296 5.54906 4.75093 9.44687 0.438773 -0.204463 0.268013 4.78965 6.06616 9.40483 -0.263938 0.204866 0.121551 7.57460 4.88686 9.50229 -0.523974 -1.802888 -0.252787 4.71135 5.13439 9.13252 -0.458328 0.116249 -0.022996 8.76469 3.50473 10.91406 -2.518089 -0.290701 -0.397246 6.23239 4.78823 11.40111 0.411931 -1.777744 0.721155 7.69871 4.60525 11.35549 1.781325 1.073450 -0.861485 ----------------------------------------------------------------------------------- total drift: -0.000332 0.000003 0.005246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.8314542672 eV energy without entropy= -451.8304720518 energy(sigma->0) = -451.83112686 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.197 7.837 19 0.366 0.274 7.198 7.837 20 0.366 0.274 7.199 7.839 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.274 7.197 7.836 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.839 28 0.366 0.275 7.198 7.839 29 0.366 0.274 7.196 7.835 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.274 7.196 7.836 33 0.365 0.275 7.195 7.836 34 0.366 0.275 7.200 7.842 35 0.366 0.276 7.193 7.834 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.836 42 0.365 0.273 7.198 7.837 43 0.366 0.274 7.200 7.839 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.197 7.838 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.838 49 0.368 0.214 7.220 7.803 50 0.375 0.214 7.205 7.794 51 0.359 0.211 7.212 7.782 52 0.374 0.215 7.202 7.791 53 0.365 0.217 7.215 7.797 54 0.375 0.215 7.205 7.795 55 0.375 0.214 7.212 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.215 7.201 7.792 60 0.375 0.217 7.205 7.797 61 0.376 0.216 7.201 7.793 62 0.381 0.220 7.219 7.820 63 0.376 0.216 7.203 7.794 64 0.376 0.217 7.201 7.794 65 0.631 0.166 0.065 0.862 66 1.186 0.700 0.362 2.248 67 1.168 0.676 0.364 2.208 68 1.177 0.636 0.356 2.170 69 0.153 0.628 0.000 0.781 70 0.148 0.640 0.000 0.788 71 0.157 0.611 0.000 0.768 72 0.155 0.623 0.000 0.778 73 0.528 0.657 0.095 1.281 -------------------------------------------------- tot 28.99 20.97 462.11 512.07 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): 6278.456 User time (sec): 4926.773 System time (sec): 1351.683 Elapsed time (sec): 6282.333 Maximum memory used (kb): 212500. Average memory used (kb): N/A Minor page faults: 193937 Major page faults: 0 Voluntary context switches: 3435