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 2024.09.20 03:51:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.81 7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 5 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 18 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.78 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 46 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 29 2.77 19 2.77 42 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77 33 2.77 14 2.79 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77 30 2.78 12 2.80 9 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 21 2.77 25 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 31 2.76 49 2.77 22 2.77 37 2.77 43 2.77 27 2.77 35 2.77 42 2.77 39 2.77 34 2.78 51 2.78 50 2.81 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78 53 2.78 43 2.78 55 2.79 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 33 2.77 44 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.78 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 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 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.76 36 2.77 42 2.77 44 2.77 25 2.77 18 2.77 62 2.77 38 2.78 19 2.78 45 2.78 64 2.79 60 2.82 42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 49 2.77 31 2.77 43 2.77 33 2.77 25 2.77 60 2.81 52 2.82 43 0.329 0.579 0.158- 25 2.75 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 48 2.77 24 2.77 36 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.81 45 0.328 0.829 0.157- 26 2.76 19 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.77 62 2.78 41 2.78 61 2.80 63 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77 39 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.77 26 2.77 45 2.77 46 2.77 28 2.77 40 2.77 34 2.77 48 2.78 43 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.81 49 0.413 0.410 0.236- 52 2.76 33 2.77 42 2.77 50 2.77 60 2.77 43 2.79 51 2.80 53 2.80 62 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80 53 2.80 52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.235- 68 2.70 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80 51 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.81 42 2.81 41 2.82 61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79 43 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80 46 2.80 64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.81 38 2.81 65 0.546 0.392 0.330- 69 1.19 71 1.34 66 1.87 73 1.91 66 0.453 0.574 0.308- 69 1.00 65 1.87 62 2.25 67 0.253 0.495 0.326- 70 0.98 68 1.56 68 0.111 0.635 0.324- 70 0.98 67 1.56 53 2.70 69 0.442 0.496 0.320- 66 1.00 65 1.19 70 0.157 0.537 0.315- 67 0.98 68 0.98 71 0.587 0.354 0.374- 65 1.34 72 0.341 0.471 0.398- 73 0.457 0.490 0.385- 65 1.91 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) 0.660903960 0.663071400 0.000920140 0.411066680 0.912984330 0.000715520 0.411122440 0.663100110 0.001030390 0.161040040 0.913045090 0.000955600 0.911129720 0.412905560 0.001035350 0.911213140 0.162903320 0.001090260 0.661059930 0.413061020 0.000938130 0.161011930 0.163116280 0.000907020 0.911092530 0.913026520 0.001154270 0.910889940 0.663050920 0.000952400 0.660961660 0.913000850 0.000935120 0.161124130 0.663016770 0.001018990 0.661100660 0.162909870 0.001006170 0.411155610 0.412953590 0.001065680 0.411027270 0.162914100 0.001014450 0.161086610 0.412897590 0.000985710 0.744455830 0.746018940 0.079918060 0.744461470 0.495962560 0.079994090 0.494501560 0.746171780 0.080008000 0.994702520 0.495963430 0.079953530 0.494514800 0.996037380 0.079952820 0.244737350 0.246290640 0.080125760 0.244634030 0.996205480 0.079768550 0.994990180 0.246267690 0.080175250 0.494462900 0.496083800 0.080082050 0.244658710 0.745862580 0.080041510 0.244614490 0.495926460 0.079952440 0.994700560 0.745760070 0.079967500 0.744601360 0.246092040 0.080050350 0.744376580 0.996186230 0.080087830 0.494342580 0.246129160 0.080097110 0.994884310 0.995580070 0.080239310 0.328534960 0.328876820 0.157850490 0.077877540 0.578883290 0.157224560 0.078345500 0.328762290 0.157956620 0.827674630 0.578507520 0.157457750 0.578319480 0.079271690 0.157909160 0.578141660 0.828823830 0.157650810 0.328265140 0.078718360 0.157635680 0.827767030 0.829570350 0.157485190 0.578473270 0.578122020 0.157895800 0.579084000 0.328325470 0.157858090 0.328925850 0.578532270 0.157507800 0.828063760 0.328684940 0.157825930 0.327933320 0.829289170 0.157495060 0.077895720 0.079011790 0.157644330 0.078200260 0.828924450 0.157855910 0.827814800 0.079214020 0.157938690 0.413332790 0.409634490 0.235747620 0.412174050 0.160424420 0.236793240 0.160431960 0.411065260 0.235879890 0.662217170 0.161300200 0.237764790 0.161867580 0.662759420 0.235165570 0.910836200 0.912341520 0.236950140 0.909056300 0.662899540 0.235546900 0.661209870 0.912048870 0.236734840 0.161850240 0.160679640 0.236759700 0.910710450 0.411448900 0.236818780 0.911707870 0.161421230 0.236831190 0.663057890 0.410553090 0.237500220 0.411900430 0.911443750 0.236765780 0.412431150 0.663844020 0.236024000 0.162018290 0.912165910 0.236851800 0.661473910 0.661152300 0.236871980 0.546219080 0.392203460 0.330120120 0.453262070 0.574416640 0.307769360 0.253278170 0.495499240 0.326100090 0.111057960 0.635400230 0.324480800 0.442321240 0.495781310 0.319883500 0.156704000 0.536962570 0.315438050 0.586746600 0.354084540 0.373839060 0.341019980 0.471016810 0.398455040 0.457336550 0.489758140 0.385357660 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) 0.66090396 0.66307140 0.00092014 0.41106668 0.91298433 0.00071552 0.41112244 0.66310011 0.00103039 0.16104004 0.91304509 0.00095560 0.91112972 0.41290556 0.00103535 0.91121314 0.16290332 0.00109026 0.66105993 0.41306102 0.00093813 0.16101193 0.16311628 0.00090702 0.91109253 0.91302652 0.00115427 0.91088994 0.66305092 0.00095240 0.66096166 0.91300085 0.00093512 0.16112413 0.66301677 0.00101899 0.66110066 0.16290987 0.00100617 0.41115561 0.41295359 0.00106568 0.41102727 0.16291410 0.00101445 0.16108661 0.41289759 0.00098571 0.74445583 0.74601894 0.07991806 0.74446147 0.49596256 0.07999409 0.49450156 0.74617178 0.08000800 0.99470252 0.49596343 0.07995353 0.49451480 0.99603738 0.07995282 0.24473735 0.24629064 0.08012576 0.24463403 0.99620548 0.07976855 0.99499018 0.24626769 0.08017525 0.49446290 0.49608380 0.08008205 0.24465871 0.74586258 0.08004151 0.24461449 0.49592646 0.07995244 0.99470056 0.74576007 0.07996750 0.74460136 0.24609204 0.08005035 0.74437658 0.99618623 0.08008783 0.49434258 0.24612916 0.08009711 0.99488431 0.99558007 0.08023931 0.32853496 0.32887682 0.15785049 0.07787754 0.57888329 0.15722456 0.07834550 0.32876229 0.15795662 0.82767463 0.57850752 0.15745775 0.57831948 0.07927169 0.15790916 0.57814166 0.82882383 0.15765081 0.32826514 0.07871836 0.15763568 0.82776703 0.82957035 0.15748519 0.57847327 0.57812202 0.15789580 0.57908400 0.32832547 0.15785809 0.32892585 0.57853227 0.15750780 0.82806376 0.32868494 0.15782593 0.32793332 0.82928917 0.15749506 0.07789572 0.07901179 0.15764433 0.07820026 0.82892445 0.15785591 0.82781480 0.07921402 0.15793869 0.41333279 0.40963449 0.23574762 0.41217405 0.16042442 0.23679324 0.16043196 0.41106526 0.23587989 0.66221717 0.16130020 0.23776479 0.16186758 0.66275942 0.23516557 0.91083620 0.91234152 0.23695014 0.90905630 0.66289954 0.23554690 0.66120987 0.91204887 0.23673484 0.16185024 0.16067964 0.23675970 0.91071045 0.41144890 0.23681878 0.91170787 0.16142123 0.23683119 0.66305789 0.41055309 0.23750022 0.41190043 0.91144375 0.23676578 0.41243115 0.66384402 0.23602400 0.16201829 0.91216591 0.23685180 0.66147391 0.66115230 0.23687198 0.54621908 0.39220346 0.33012012 0.45326207 0.57441664 0.30776936 0.25327817 0.49549924 0.32610009 0.11105796 0.63540023 0.32448080 0.44232124 0.49578131 0.31988350 0.15670400 0.53696257 0.31543805 0.58674660 0.35408454 0.37383906 0.34101998 0.47101681 0.39845504 0.45733655 0.48975814 0.38535766 position of ions in cartesian coordinates (Angst): 11.00307816 6.36650421 0.02673229 9.61853709 8.76605231 0.02078758 8.23393481 6.36677987 0.02993531 6.84685378 8.76663570 0.02776248 12.39052428 3.96452778 0.03007941 11.00557442 1.56412216 0.03167468 9.61888753 3.96602044 0.02725494 2.68934984 1.56616691 0.02635112 15.16250711 8.76645740 0.03353433 13.77453397 6.36630757 0.02766952 12.38918909 8.76621093 0.02716749 5.46176678 6.36597968 0.02960412 8.23263890 1.56418505 0.02923167 6.84762802 3.96498894 0.03096057 5.46012391 1.56422567 0.02947222 4.07482782 3.96445126 0.02863725 12.38922479 7.16292804 2.32181239 11.00311247 4.76200259 2.32402125 9.61885428 7.16439554 2.32442536 13.77751456 4.76201095 2.32284288 11.00411834 9.56348920 2.32282225 4.07867796 2.36476855 2.32784658 8.23464732 9.56510322 2.31746876 12.39652816 2.36454820 2.32928438 8.23207564 4.76316668 2.32657670 6.84715778 7.16142674 2.32539891 5.46115932 4.76165598 2.32281121 15.16222783 7.16044249 2.32324874 9.61951887 2.36286169 2.32565573 13.77513583 9.56491839 2.32674462 6.84513081 2.36321810 2.32701423 16.54912953 9.55909832 2.33114548 5.46554591 3.15772277 4.58593744 4.07243056 5.55816900 4.56775267 2.69108572 3.15662311 4.58902077 12.38327217 5.55456103 4.57452740 6.85120831 0.76113002 4.58764195 11.00434107 7.95798221 4.58013626 4.07581371 0.75581720 4.57969669 13.77605066 7.96514995 4.57532460 9.61826484 5.55085964 4.58725381 8.24030145 3.15242896 4.58615824 6.85383198 5.55479867 4.57598147 11.00270763 3.15588043 4.58522391 8.23288605 7.96245019 4.57561134 1.30161983 0.75863458 4.57994800 5.46209900 7.95894831 4.58609491 9.61701805 0.76057630 4.58849986 6.85336694 3.93312048 6.84903694 5.45903673 1.54032091 6.87941472 4.05741235 3.94685807 6.85287970 8.23609441 1.54872975 6.90764060 5.46858273 6.36350872 6.83212699 15.15586794 8.75988035 6.88397305 13.75336542 6.36485409 6.84320554 12.38666372 8.75707046 6.87771806 2.68513671 1.54277142 6.87844031 12.37780095 3.95054161 6.88015672 11.00284355 1.54989182 6.88051726 9.62713613 3.94194045 6.89995420 9.61924067 8.75126038 6.87861695 8.25256817 6.37392255 6.85706645 6.85282585 8.75819422 6.88111603 10.99875871 6.34807790 6.88170231 8.23003579 3.76575581 9.59078568 8.20952032 5.51528230 8.94144219 5.55484440 4.75755401 9.47399411 4.75359732 6.10081846 9.42694983 7.65230948 4.76026231 9.29338718 4.71398619 5.15566568 9.16423613 8.46805002 3.39975561 10.86092633 6.39191188 4.52248507 11.57607991 7.78539357 4.70243063 11.19556944 -------------------------------------------------------------------------------------------------------- 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 4625 (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) : 0.4232770E+04 (-0.2538805E+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 -0.000350 electrons x Angstroem Tr[quadrupol] -14448.013352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188562 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404942.83051055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35633739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00337361 eigenvalues EBANDS = 2476.79705164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.77011246 eV energy without entropy = 4232.76673885 energy(sigma->0) = 4232.76898792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4334390E+04 (-0.3931476E+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 -0.000350 electrons x Angstroem Tr[quadrupol] -14448.013352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188562 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404942.83051055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35633739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00081243 eigenvalues EBANDS = -1857.58893101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.62005623 eV energy without entropy = -101.61924380 energy(sigma->0) = -101.61978542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3235787E+03 (-0.3029144E+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 -0.000350 electrons x Angstroem Tr[quadrupol] -14448.013352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188562 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404942.83051055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35633739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00778754 eigenvalues EBANDS = -2181.17619043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.19871568 eV energy without entropy = -425.20650322 energy(sigma->0) = -425.20131152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8593550E+01 (-0.8487898E+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 -0.000350 electrons x Angstroem Tr[quadrupol] -14448.013352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188562 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404942.83051055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35633739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01159194 eigenvalues EBANDS = -2189.77354449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.79226534 eV energy without entropy = -433.80385728 energy(sigma->0) = -433.79612932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2923796E+00 (-0.2914306E+00) number of electron 674.0000009 magnetization 69.7844946 augmentation part 188.7111707 magnetization 54.6248973 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14448.013352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99717E+01 rms(broyden)= 0.99713E+01 rms(prec ) = 0.10039E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188562 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404942.83051055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35633739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01183817 eigenvalues EBANDS = -2190.06617028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.08464490 eV energy without entropy = -434.09648307 energy(sigma->0) = -434.08859096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.5590668E+02 (-0.1124970E+02) number of electron 674.0000010 magnetization 66.5049611 augmentation part 198.4895485 magnetization 47.9406531 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.114664 electrons x Angstroem Tr[quadrupol] -14438.486243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 0.277937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68327E+01 rms(broyden)= 0.68325E+01 rms(prec ) = 0.70309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92984456 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404211.63681858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.89574049 PAW double counting = 52092.38979963 -50383.54873347 entropy T*S EENTRO = 0.00007805 eigenvalues EBANDS = -2783.13792730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.17796557 eV energy without entropy = -378.17804362 energy(sigma->0) = -378.17799159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10019 total energy-change (2. order) :-0.1305664E+03 (-0.1684265E+02) number of electron 674.0000009 magnetization 63.4526474 augmentation part 193.8684898 magnetization 53.2724652 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.533948 electrons x Angstroem Tr[quadrupol] -14460.904715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068838 eV added-field ion interaction -31.178611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91779E+01 rms(broyden)= 0.91776E+01 rms(prec ) = 0.10466E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8704 1.3953 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.40484284 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -405021.95805031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.02687453 PAW double counting = 57242.73758620 -55579.60887595 entropy T*S EENTRO = 0.01682112 eigenvalues EBANDS = -2012.29359514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.74434564 eV energy without entropy = -508.76116677 energy(sigma->0) = -508.74995268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10073 total energy-change (2. order) : 0.8306404E+02 (-0.7311520E+01) number of electron 674.0000010 magnetization 62.1115643 augmentation part 200.7080471 magnetization 49.0172639 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.896906 electrons x Angstroem Tr[quadrupol] -14450.562624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.105269 eV added-field ion interaction 49.875369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57304E+01 rms(broyden)= 0.57296E+01 rms(prec ) = 0.73691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8322 1.6922 0.5392 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.42239270 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404413.54771817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99643393 PAW double counting = 60426.90202358 -58798.42217020 entropy T*S EENTRO = 0.01064445 eigenvalues EBANDS = -2589.97196064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.68030330 eV energy without entropy = -425.69094775 energy(sigma->0) = -425.68385145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.5015600E+02 (-0.4239437E+01) number of electron 674.0000010 magnetization 59.7551854 augmentation part 198.4011495 magnetization 46.3242224 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.765675 electrons x Angstroem Tr[quadrupol] -14442.149774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.223775 eV added-field ion interaction -64.466138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78655E+01 rms(broyden)= 0.78650E+01 rms(prec ) = 0.11145E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 2.1164 0.7377 0.2997 0.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.96238025 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404320.25894010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.27398979 PAW double counting = 61134.69539109 -59512.36442777 entropy T*S EENTRO = -0.01420796 eigenvalues EBANDS = -2613.06054408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.83630773 eV energy without entropy = -475.82209977 energy(sigma->0) = -475.83157174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) : 0.8785416E+02 (-0.4194648E+01) number of electron 674.0000010 magnetization 57.8975305 augmentation part 201.3850750 magnetization 41.3053703 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.818594 electrons x Angstroem Tr[quadrupol] -14453.575044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019604 eV added-field ion interaction 19.080901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38875E+01 rms(broyden)= 0.38870E+01 rms(prec ) = 0.43786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 2.2394 0.7162 0.4585 0.2510 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.71358946 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404519.59038975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.66357028 PAW double counting = 62217.23358348 -60604.99711725 entropy T*S EENTRO = 0.01871010 eigenvalues EBANDS = -2400.95414941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.98215203 eV energy without entropy = -388.00086213 energy(sigma->0) = -387.98838873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9721 total energy-change (2. order) : 0.1351734E+02 (-0.7376151E+00) number of electron 674.0000010 magnetization 56.6611109 augmentation part 201.2120219 magnetization 41.0806938 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.249142 electrons x Angstroem Tr[quadrupol] -14452.881906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001816 eV added-field ion interaction 5.063987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23069E+01 rms(broyden)= 0.23069E+01 rms(prec ) = 0.26741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.0121 0.8144 0.8144 0.3369 0.2953 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71446376 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404542.30316962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.09855565 PAW double counting = 62618.41040861 -61007.75101964 entropy T*S EENTRO = -0.01201323 eigenvalues EBANDS = -2348.55208697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46481037 eV energy without entropy = -374.45279714 energy(sigma->0) = -374.46080596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.5765414E+00 (-0.3896877E+00) number of electron 674.0000010 magnetization 55.7679767 augmentation part 201.0374997 magnetization 40.5532450 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.169721 electrons x Angstroem Tr[quadrupol] -14450.552887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction 1.424162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19830E+01 rms(broyden)= 0.19829E+01 rms(prec ) = 0.22075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 1.9289 0.8714 0.8714 0.4691 0.1044 0.2529 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07561182 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404511.69008912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04359500 PAW double counting = 62165.63717639 -60548.42318071 entropy T*S EENTRO = -0.01099385 eigenvalues EBANDS = -2382.60352236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04135177 eV energy without entropy = -375.03035792 energy(sigma->0) = -375.03768716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.2482846E+00 (-0.1554997E+00) number of electron 674.0000010 magnetization 54.7672588 augmentation part 200.9130354 magnetization 38.4111345 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.024291 electrons x Angstroem Tr[quadrupol] -14450.144592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.203829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12382E+01 rms(broyden)= 0.12382E+01 rms(prec ) = 0.12694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6511 1.9216 0.9252 0.9252 0.5783 0.1043 0.2723 0.2723 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85610433 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404506.46373925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.51750455 PAW double counting = 62076.98794984 -60458.10443285 entropy T*S EENTRO = -0.01487289 eigenvalues EBANDS = -2386.50163196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.79306716 eV energy without entropy = -374.77819427 energy(sigma->0) = -374.78810953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) :-0.2964067E+01 (-0.9309095E-01) number of electron 674.0000010 magnetization 53.6047338 augmentation part 200.8559403 magnetization 37.4156821 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.159475 electrons x Angstroem Tr[quadrupol] -14450.115230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction -2.765628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11249E+01 rms(broyden)= 0.11249E+01 rms(prec ) = 0.12205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6205 1.9242 0.9312 0.9312 0.5396 0.3372 0.3372 0.1044 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88592072 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404514.26104684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10669690 PAW double counting = 62062.35048740 -60442.66057018 entropy T*S EENTRO = -0.01625208 eigenvalues EBANDS = -2377.09242073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75713376 eV energy without entropy = -377.74088167 energy(sigma->0) = -377.75171640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) :-0.2773844E+01 (-0.7551219E-01) number of electron 674.0000010 magnetization 50.5357746 augmentation part 200.7119308 magnetization 34.5771580 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.192977 electrons x Angstroem Tr[quadrupol] -14450.688786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction -4.498177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10554E+01 rms(broyden)= 0.10554E+01 rms(prec ) = 0.11209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.9923 1.2206 1.2206 0.7536 0.7536 0.1044 0.3659 0.2732 0.2732 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15302616 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404535.83673896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38138248 PAW double counting = 62032.81347074 -60412.00675506 entropy T*S EENTRO = -0.00735274 eigenvalues EBANDS = -2355.95806154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.53097788 eV energy without entropy = -380.52362514 energy(sigma->0) = -380.52852696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.6841227E+01 (-0.1980902E+00) number of electron 674.0000010 magnetization 48.2319191 augmentation part 200.4541870 magnetization 32.9698001 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.025357 electrons x Angstroem Tr[quadrupol] -14452.435861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.439742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13712E+01 rms(broyden)= 0.13712E+01 rms(prec ) = 0.16112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.1352 1.3714 1.3714 0.9338 0.5518 0.4447 0.1044 0.2993 0.2993 0.2139 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09201574 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404589.78440415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.45397131 PAW double counting = 62006.69385168 -60384.13997929 entropy T*S EENTRO = -0.00850863 eigenvalues EBANDS = -2311.60920236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.37220465 eV energy without entropy = -387.36369601 energy(sigma->0) = -387.36936844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.1918938E+01 (-0.6411243E-01) number of electron 674.0000010 magnetization 45.6704199 augmentation part 200.3436348 magnetization 30.6175691 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.072619 electrons x Angstroem Tr[quadrupol] -14452.930194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction 1.476034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10904E+01 rms(broyden)= 0.10904E+01 rms(prec ) = 0.13151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 2.1966 1.4486 1.4486 0.8856 0.5708 0.5107 0.5107 0.1044 0.2970 0.2626 0.2626 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12817182 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404611.42669192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.39414222 PAW double counting = 62070.05983795 -60447.70104320 entropy T*S EENTRO = -0.00827193 eigenvalues EBANDS = -2291.66733880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.29114281 eV energy without entropy = -389.28287088 energy(sigma->0) = -389.28838550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.2375043E+01 (-0.9334523E-01) number of electron 674.0000010 magnetization 42.0574254 augmentation part 200.2250202 magnetization 27.7190780 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.018442 electrons x Angstroem Tr[quadrupol] -14452.834666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.374846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81932E+00 rms(broyden)= 0.81929E+00 rms(prec ) = 0.87147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7445 2.1501 2.1501 0.7895 0.7895 0.8511 0.8511 0.7026 0.1044 0.2924 0.2924 0.2730 0.2278 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27743684 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404619.12640136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02658499 PAW double counting = 62031.32983524 -60408.41074347 entropy T*S EENTRO = -0.00862602 eigenvalues EBANDS = -2283.68432324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66618597 eV energy without entropy = -391.65755996 energy(sigma->0) = -391.66331064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11932 total energy-change (2. order) :-0.4708435E+01 (-0.1545739E+00) number of electron 674.0000010 magnetization 40.6688122 augmentation part 200.0972110 magnetization 27.3369897 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.097654 electrons x Angstroem Tr[quadrupol] -14452.854489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -1.402157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70283E+00 rms(broyden)= 0.70280E+00 rms(prec ) = 0.78842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7396 2.3368 2.3368 0.8440 0.8440 0.8530 0.8530 0.5555 0.1044 0.3277 0.3277 0.2926 0.2543 0.2189 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24985670 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404627.78425035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.15850247 PAW double counting = 61859.26686195 -60234.47525758 entropy T*S EENTRO = -0.01196126 eigenvalues EBANDS = -2277.70842421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.37462122 eV energy without entropy = -396.36265997 energy(sigma->0) = -396.37063414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.1851455E+01 (-0.3196126E-01) number of electron 674.0000010 magnetization 39.7576786 augmentation part 200.0427298 magnetization 26.9278979 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.133137 electrons x Angstroem Tr[quadrupol] -14452.936836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -5.089514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61936E+00 rms(broyden)= 0.61936E+00 rms(prec ) = 0.69151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.3522 2.3522 0.8716 0.8716 0.8616 0.8616 0.4860 0.3516 0.3516 0.1044 0.2827 0.2827 0.2460 0.2208 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56226021 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404633.57448812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.78997495 PAW double counting = 61787.22591646 -60161.68666036 entropy T*S EENTRO = -0.01857854 eigenvalues EBANDS = -2269.45455188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.22607623 eV energy without entropy = -398.20749769 energy(sigma->0) = -398.21988338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10519 total energy-change (2. order) :-0.1002066E+01 (-0.1302194E-01) number of electron 674.0000010 magnetization 35.3170400 augmentation part 200.0338456 magnetization 22.9044632 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.154363 electrons x Angstroem Tr[quadrupol] -14452.996634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -7.743158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59308E+00 rms(broyden)= 0.59308E+00 rms(prec ) = 0.66122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7706 2.5256 2.4075 1.0784 1.0784 0.8717 0.8717 0.6269 0.6269 0.5793 0.1044 0.3006 0.3006 0.2897 0.2504 0.2130 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90843706 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404634.31142794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.99497850 PAW double counting = 61771.43367413 -60145.88867915 entropy T*S EENTRO = -0.02212879 eigenvalues EBANDS = -2266.27304744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.22814258 eV energy without entropy = -399.20601379 energy(sigma->0) = -399.22076631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13253 total energy-change (2. order) :-0.3986406E+01 (-0.1525972E+00) number of electron 674.0000010 magnetization 29.8063362 augmentation part 200.0155271 magnetization 19.3615771 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.163048 electrons x Angstroem Tr[quadrupol] -14453.485238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction -8.178829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59681E+00 rms(broyden)= 0.59680E+00 rms(prec ) = 0.64692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 3.5857 2.0467 1.3024 1.3024 0.9120 0.9120 0.6482 0.6482 0.6772 0.1044 0.3280 0.3094 0.2913 0.2606 0.2298 0.2035 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47268534 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404633.82960755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.82628735 PAW double counting = 61745.68289444 -60120.70324348 entropy T*S EENTRO = -0.01347945 eigenvalues EBANDS = -2266.58013619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.21454849 eV energy without entropy = -403.20106904 energy(sigma->0) = -403.21005534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13727 total energy-change (2. order) :-0.3775838E+01 (-0.1658510E+00) number of electron 674.0000010 magnetization 24.7521185 augmentation part 199.9643606 magnetization 16.4217618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.140795 electrons x Angstroem Tr[quadrupol] -14453.960412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction -7.062571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50891E+00 rms(broyden)= 0.50889E+00 rms(prec ) = 0.52809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 5.5478 1.9558 1.4774 1.4774 0.9396 0.9396 0.6873 0.6873 0.7196 0.4778 0.1044 0.3341 0.2870 0.2870 0.2477 0.2135 0.2025 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58914126 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404629.18451528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62530804 PAW double counting = 61727.18390597 -60102.99353751 entropy T*S EENTRO = -0.02053761 eigenvalues EBANDS = -2272.12020292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.99038699 eV energy without entropy = -406.96984938 energy(sigma->0) = -406.98354112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13182 total energy-change (2. order) :-0.3125945E+01 (-0.1142540E+00) number of electron 674.0000010 magnetization 21.4950562 augmentation part 199.9466299 magnetization 15.4517603 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.126079 electrons x Angstroem Tr[quadrupol] -14453.976520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -5.572046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58447E+00 rms(broyden)= 0.58446E+00 rms(prec ) = 0.60491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 6.2843 1.9126 1.5554 1.5554 1.0070 1.0070 0.6886 0.6886 0.6686 0.4255 0.3828 0.1044 0.2850 0.2850 0.2453 0.2453 0.2164 0.2053 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.07978144 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404612.27335675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91345223 PAW double counting = 61689.93895130 -60066.36095298 entropy T*S EENTRO = -0.03081393 eigenvalues EBANDS = -2290.31344408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11633172 eV energy without entropy = -410.08551779 energy(sigma->0) = -410.10606041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11641 total energy-change (2. order) :-0.1351251E+01 (-0.3414656E-01) number of electron 674.0000010 magnetization 21.7920067 augmentation part 199.9576792 magnetization 17.3938547 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.120078 electrons x Angstroem Tr[quadrupol] -14453.813635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -4.948541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61541E+00 rms(broyden)= 0.61540E+00 rms(prec ) = 0.63333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 6.1576 1.9418 1.4982 1.4982 0.9552 0.9552 0.6930 0.6930 0.7066 0.4877 0.2945 0.1044 0.3623 0.2913 0.2913 0.2538 0.2538 0.2142 0.2047 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70333009 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404595.95866355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59972500 PAW double counting = 61665.30827400 -60042.16001366 entropy T*S EENTRO = -0.02359025 eigenvalues EBANDS = -2306.86669561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46758294 eV energy without entropy = -411.44399269 energy(sigma->0) = -411.45971952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.1257146E+00 (-0.1624651E-02) number of electron 674.0000010 magnetization 22.9747243 augmentation part 199.9604871 magnetization 18.4100229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119014 electrons x Angstroem Tr[quadrupol] -14453.845841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -4.549616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60923E+00 rms(broyden)= 0.60923E+00 rms(prec ) = 0.62690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 6.1413 1.9796 1.4776 1.4776 0.8455 0.9289 0.9289 0.6983 0.6983 0.7202 0.4360 0.4360 0.1044 0.3074 0.3074 0.2632 0.2632 0.2367 0.2119 0.2043 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10226203 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404597.69457294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47328908 PAW double counting = 61667.07189517 -60043.89794229 entropy T*S EENTRO = -0.02553273 eigenvalues EBANDS = -2305.55274692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59329756 eV energy without entropy = -411.56776482 energy(sigma->0) = -411.58478665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) : 0.3074129E+00 (-0.2608244E-02) number of electron 674.0000010 magnetization 24.4292675 augmentation part 199.9620914 magnetization 19.1828544 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.120046 electrons x Angstroem Tr[quadrupol] -14453.930797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -4.589061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59293E+00 rms(broyden)= 0.59293E+00 rms(prec ) = 0.60971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 6.0665 1.8744 1.9952 1.4724 1.4724 0.9735 0.9735 0.7012 0.7012 0.6605 0.4996 0.4996 0.1044 0.3518 0.3518 0.2847 0.2847 0.2464 0.2464 0.2133 0.2047 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06281031 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404603.15351706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80987001 PAW double counting = 61664.71156949 -60041.40766313 entropy T*S EENTRO = -0.03101937 eigenvalues EBANDS = -2300.20798596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28588465 eV energy without entropy = -411.25486528 energy(sigma->0) = -411.27554486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10833 total energy-change (2. order) : 0.9443281E-01 (-0.2703990E-02) number of electron 674.0000010 magnetization 28.4433205 augmentation part 199.9576848 magnetization 22.3616024 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117683 electrons x Angstroem Tr[quadrupol] -14454.010862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -4.498731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58372E+00 rms(broyden)= 0.58372E+00 rms(prec ) = 0.60121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 5.9820 3.7567 1.9800 1.4657 1.4657 1.0699 1.0699 0.7225 0.7225 0.5927 0.5927 0.6127 0.4040 0.1044 0.3405 0.2891 0.2891 0.2500 0.2500 0.2140 0.2047 0.1886 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15315651 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404607.18802030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96929432 PAW double counting = 61665.88194433 -60042.60346304 entropy T*S EENTRO = -0.03250235 eigenvalues EBANDS = -2296.30191237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19145183 eV energy without entropy = -411.15894949 energy(sigma->0) = -411.18061772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13030 total energy-change (2. order) : 0.4924259E+00 (-0.1154160E-01) number of electron 674.0000010 magnetization 32.8607851 augmentation part 199.9632170 magnetization 24.5223574 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108431 electrons x Angstroem Tr[quadrupol] -14454.155940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction -4.145063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53643E+00 rms(broyden)= 0.53642E+00 rms(prec ) = 0.54970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 6.0271 5.7431 1.9024 1.5362 1.5362 1.0677 1.0677 0.7389 0.7389 0.6178 0.6178 0.5721 0.4791 0.4375 0.1044 0.3004 0.3004 0.3009 0.2570 0.2487 0.2129 0.2046 0.1868 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50688543 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404613.79395294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69940681 PAW double counting = 61685.53983568 -60062.62858564 entropy T*S EENTRO = -0.01574231 eigenvalues EBANDS = -2289.93692401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69902593 eV energy without entropy = -410.68328362 energy(sigma->0) = -410.69377849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13406 total energy-change (2. order) : 0.6895792E+00 (-0.1203292E-01) number of electron 674.0000010 magnetization 29.7718966 augmentation part 199.9932839 magnetization 19.9641039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105665 electrons x Angstroem Tr[quadrupol] -14454.166544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -4.039309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63242E+00 rms(broyden)= 0.63242E+00 rms(prec ) = 0.64416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 6.3772 4.3800 1.9667 1.4995 1.4995 1.0756 1.0756 0.7479 0.7479 0.6175 0.6175 0.3559 0.5819 0.5181 0.1044 0.3852 0.3097 0.2962 0.2962 0.2519 0.2519 0.2129 0.2046 0.1868 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61265643 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404614.66897151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73318076 PAW double counting = 61722.06339996 -60099.74273176 entropy T*S EENTRO = -0.00404922 eigenvalues EBANDS = -2288.93298245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00944674 eV energy without entropy = -410.00539751 energy(sigma->0) = -410.00809699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.1030848E+01 (-0.3358064E-02) number of electron 674.0000010 magnetization 20.7076327 augmentation part 199.9803254 magnetization 11.7275769 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100499 electrons x Angstroem Tr[quadrupol] -14454.109332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -3.841837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54629E+00 rms(broyden)= 0.54629E+00 rms(prec ) = 0.55832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 8.7772 2.2230 2.2230 1.9878 1.5548 1.5548 1.1122 1.1122 0.7449 0.7449 0.6469 0.6469 0.5822 0.5822 0.5358 0.1044 0.3203 0.3203 0.2895 0.2895 0.2496 0.2496 0.2129 0.2046 0.1868 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81016039 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404609.93705004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51000205 PAW double counting = 61689.93610772 -60067.30989091 entropy T*S EENTRO = -0.00767157 eigenvalues EBANDS = -2293.97200294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04029425 eV energy without entropy = -411.03262268 energy(sigma->0) = -411.03773706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15092 total energy-change (2. order) :-0.1516102E+01 (-0.4032166E-01) number of electron 674.0000010 magnetization 13.6007740 augmentation part 199.9871117 magnetization 8.6652963 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.073712 electrons x Angstroem Tr[quadrupol] -14453.416361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -2.817846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59406E+00 rms(broyden)= 0.59403E+00 rms(prec ) = 0.60520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 12.2349 2.5601 2.5601 2.0084 1.5760 1.5760 1.1822 1.1822 0.7321 0.7321 0.6977 0.6977 0.6075 0.6075 0.5241 0.1044 0.3300 0.3300 0.2888 0.2888 0.2563 0.2563 0.2477 0.2130 0.2046 0.1867 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83428747 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404573.39416608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58802034 PAW double counting = 61617.50641288 -59994.80418212 entropy T*S EENTRO = -0.03169495 eigenvalues EBANDS = -2331.18512469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55639609 eV energy without entropy = -412.52470114 energy(sigma->0) = -412.54583110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14742 total energy-change (2. order) :-0.5542563E+00 (-0.2359430E-01) number of electron 674.0000010 magnetization 8.5366031 augmentation part 200.0157250 magnetization 6.4994084 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.040987 electrons x Angstroem Tr[quadrupol] -14452.532378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.199973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59818E+00 rms(broyden)= 0.59816E+00 rms(prec ) = 0.61247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 14.5638 2.6216 2.6216 2.0636 1.5480 1.5480 1.1971 1.1971 0.7310 0.7310 0.7156 0.7156 0.5876 0.5876 0.5153 0.1044 0.3413 0.3413 0.2938 0.2938 0.2732 0.2594 0.2490 0.2130 0.2046 0.1738 0.1870 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45227080 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404534.83511810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77393854 PAW double counting = 61584.43184336 -59962.18764638 entropy T*S EENTRO = 0.00698342 eigenvalues EBANDS = -2370.68297511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11065242 eV energy without entropy = -413.11763583 energy(sigma->0) = -413.11298022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13291 total energy-change (2. order) :-0.6739137E+00 (-0.1221211E-01) number of electron 674.0000010 magnetization 6.8885281 augmentation part 200.0413909 magnetization 5.6847422 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.025330 electrons x Angstroem Tr[quadrupol] -14452.040992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.665995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38610E+00 rms(broyden)= 0.38610E+00 rms(prec ) = 0.39883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 14.8028 2.6331 2.6331 2.0717 1.5420 1.5420 1.1912 1.1912 0.7294 0.7294 0.7129 0.7129 0.5839 0.5839 0.5152 0.3393 0.3393 0.1044 0.2929 0.2929 0.2657 0.2657 0.2480 0.2130 0.2046 0.1868 0.1739 0.1739 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98627845 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404513.80059551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97997168 PAW double counting = 61556.96336628 -59934.82318105 entropy T*S EENTRO = 0.01758578 eigenvalues EBANDS = -2392.03804283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78456616 eV energy without entropy = -413.80215194 energy(sigma->0) = -413.79042808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.5690716E-01 (-0.1760661E-02) number of electron 674.0000010 magnetization 7.2804380 augmentation part 200.0457871 magnetization 6.2682422 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.021945 electrons x Angstroem Tr[quadrupol] -14451.890465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.511520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31159E+00 rms(broyden)= 0.31159E+00 rms(prec ) = 0.32166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 14.4199 2.7249 2.7249 2.0316 1.5667 1.5667 1.1649 1.1649 0.7210 0.7210 0.7089 0.7089 0.5841 0.5841 0.4888 0.4888 0.5196 0.1044 0.3348 0.3348 0.2913 0.2913 0.2750 0.2516 0.2516 0.2130 0.2046 0.1868 0.1733 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14075842 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404507.48091859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88995235 PAW double counting = 61550.96001971 -59928.80130477 entropy T*S EENTRO = 0.01247505 eigenvalues EBANDS = -2398.49250654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84147332 eV energy without entropy = -413.85394837 energy(sigma->0) = -413.84563167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) : 0.2089841E-01 (-0.5967493E-03) number of electron 674.0000010 magnetization 5.1315587 augmentation part 200.0518733 magnetization 4.1039133 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.020709 electrons x Angstroem Tr[quadrupol] -14451.800344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.482705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29903E+00 rms(broyden)= 0.29903E+00 rms(prec ) = 0.30770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 16.9962 2.9074 2.9074 1.8682 1.8682 1.6417 1.2447 1.2447 0.9898 0.9898 0.7009 0.7009 0.6974 0.6974 0.5699 0.5699 0.4976 0.1044 0.3924 0.3415 0.3110 0.2929 0.2929 0.2667 0.2498 0.2498 0.2130 0.2046 0.1868 0.1734 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16957520 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404504.57552407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89731763 PAW double counting = 61568.69393706 -59946.64579389 entropy T*S EENTRO = 0.01357225 eigenvalues EBANDS = -2401.30371013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82057491 eV energy without entropy = -413.83414715 energy(sigma->0) = -413.82509899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13947 total energy-change (2. order) :-0.6081847E+00 (-0.6409355E-02) number of electron 674.0000010 magnetization 0.2929110 augmentation part 200.1191338 magnetization -0.3341673 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.026019 electrons x Angstroem Tr[quadrupol] -14450.670251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.606476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19856E+00 rms(broyden)= 0.19855E+00 rms(prec ) = 0.21514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 21.3110 2.5618 2.5618 2.0156 2.0156 1.6261 1.3858 1.3858 1.0162 1.0162 0.7205 0.7205 0.6366 0.6366 0.6179 0.6179 0.5743 0.5032 0.1044 0.3408 0.3408 0.2923 0.2923 0.3001 0.2517 0.2517 0.2513 0.2130 0.2046 0.1868 0.1734 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25874898 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404464.58603337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07817275 PAW double counting = 61641.06662976 -60019.88850590 entropy T*S EENTRO = 0.00422221 eigenvalues EBANDS = -2441.29204507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42875960 eV energy without entropy = -414.43298180 energy(sigma->0) = -414.43016700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14116 total energy-change (2. order) :-0.2540251E+00 (-0.7853739E-02) number of electron 674.0000010 magnetization -0.6961798 augmentation part 200.1872996 magnetization -0.3486333 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.067663 electrons x Angstroem Tr[quadrupol] -14449.728202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 1.173420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19448E+00 rms(broyden)= 0.19447E+00 rms(prec ) = 0.20048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 21.8683 2.5567 2.5567 2.0119 2.0119 1.7087 1.3965 1.3965 1.0579 1.0579 0.7433 0.7433 0.6663 0.6663 0.6285 0.6021 0.6021 0.4068 0.4068 0.1044 0.3335 0.3223 0.2925 0.2925 0.2890 0.2046 0.2130 0.2507 0.2507 0.2406 0.1868 0.1734 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82557886 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404429.37331359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64451852 PAW double counting = 61632.26907755 -60011.30187768 entropy T*S EENTRO = 0.00350755 eigenvalues EBANDS = -2476.68032701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68278474 eV energy without entropy = -414.68629229 energy(sigma->0) = -414.68395392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.6990943E-01 (-0.1095325E-02) number of electron 674.0000010 magnetization -0.1069920 augmentation part 200.2019598 magnetization 0.4090618 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.078016 electrons x Angstroem Tr[quadrupol] -14449.381617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 0.654644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18635E+00 rms(broyden)= 0.18635E+00 rms(prec ) = 0.18928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 21.6076 2.6167 2.6167 2.0679 2.0679 1.6927 1.3874 1.3874 1.0960 1.0960 0.7621 0.7621 0.6684 0.6684 0.6598 0.6016 0.6016 0.4369 0.4369 0.4084 0.1044 0.3358 0.3224 0.2917 0.2917 0.2813 0.2046 0.2130 0.2505 0.2505 0.2470 0.1868 0.1734 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30675811 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404417.12880161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52663405 PAW double counting = 61630.00495952 -60008.95317628 entropy T*S EENTRO = 0.00708616 eigenvalues EBANDS = -2488.44620517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75269417 eV energy without entropy = -414.75978032 energy(sigma->0) = -414.75505622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.2129990E+00 (-0.9203341E-03) number of electron 674.0000010 magnetization 0.6425438 augmentation part 200.2012508 magnetization 1.0602219 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.096994 electrons x Angstroem Tr[quadrupol] -14449.326560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 3.997225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14351E+00 rms(broyden)= 0.14351E+00 rms(prec ) = 0.14978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 21.8023 2.6484 2.6484 2.2841 2.2841 1.6167 1.3211 1.3211 1.1745 1.1745 0.8167 0.8167 0.7721 0.6836 0.6836 0.5859 0.5859 0.5081 0.5081 0.5059 0.1044 0.3369 0.3249 0.2919 0.2919 0.2912 0.2510 0.2510 0.2490 0.2130 0.2046 0.1734 0.1868 0.1656 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64924225 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404411.00777625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30651836 PAW double counting = 61644.19921983 -60023.11564317 entropy T*S EENTRO = 0.00442331 eigenvalues EBANDS = -2497.93172856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96569317 eV energy without entropy = -414.97011648 energy(sigma->0) = -414.96716760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.3059587E+00 (-0.2016142E-02) number of electron 674.0000010 magnetization 0.1404596 augmentation part 200.1985699 magnetization 0.3968409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.114917 electrons x Angstroem Tr[quadrupol] -14448.995943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction 6.793063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91554E-01 rms(broyden)= 0.91552E-01 rms(prec ) = 0.96949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 22.6360 2.6378 2.6378 2.3430 2.3430 1.5811 1.2898 1.2898 1.2234 1.2234 0.8647 0.8647 0.7024 0.7024 0.7265 0.6516 0.6516 0.5356 0.5356 0.5213 0.1044 0.3698 0.3282 0.3282 0.2920 0.2920 0.2831 0.2501 0.2501 0.2476 0.2130 0.2046 0.1868 0.1734 0.1656 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44496874 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404397.57033836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96443159 PAW double counting = 61666.91684033 -60045.80641338 entropy T*S EENTRO = 0.00087094 eigenvalues EBANDS = -2514.15206283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27165192 eV energy without entropy = -415.27252286 energy(sigma->0) = -415.27194223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.1195851E+00 (-0.1011371E-02) number of electron 674.0000010 magnetization 0.0198393 augmentation part 200.2054428 magnetization 0.3349398 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.123108 electrons x Angstroem Tr[quadrupol] -14448.655462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction 8.011885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83986E-01 rms(broyden)= 0.83985E-01 rms(prec ) = 0.87089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 22.8488 2.6730 2.6730 2.1279 2.1279 1.7956 1.3027 1.3027 1.2967 1.2967 1.0341 1.0341 0.7458 0.7458 0.6710 0.6710 0.6682 0.5411 0.5411 0.4846 0.4846 0.1044 0.3444 0.3330 0.3102 0.2920 0.2920 0.2758 0.2504 0.2504 0.2462 0.2130 0.2046 0.1868 0.1734 0.1656 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66373428 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404384.94902488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79060198 PAW double counting = 61660.95451756 -60039.75800368 entropy T*S EENTRO = 0.00112628 eigenvalues EBANDS = -2528.02423958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39123698 eV energy without entropy = -415.39236327 energy(sigma->0) = -415.39161241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8582135E-01 (-0.6675380E-03) number of electron 674.0000010 magnetization 0.7463188 augmentation part 200.2036529 magnetization 1.0433107 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.116538 electrons x Angstroem Tr[quadrupol] -14448.456071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 7.584353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75609E-01 rms(broyden)= 0.75609E-01 rms(prec ) = 0.78616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 22.6056 2.7017 2.7017 2.4607 2.1684 2.1684 1.5105 1.3340 1.3340 1.1259 1.1259 0.9371 0.7790 0.7790 0.6818 0.6818 0.6014 0.6014 0.5253 0.5253 0.5530 0.4142 0.1044 0.3320 0.3289 0.2922 0.2922 0.2903 0.2046 0.2130 0.2666 0.2500 0.2500 0.2463 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23624845 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404378.84872640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68675110 PAW double counting = 61647.76488677 -60026.40803711 entropy T*S EENTRO = 0.00080435 eigenvalues EBANDS = -2533.83903654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47705833 eV energy without entropy = -415.47786268 energy(sigma->0) = -415.47732645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12104 total energy-change (2. order) :-0.1059171E+00 (-0.1500423E-02) number of electron 674.0000010 magnetization 1.1089293 augmentation part 200.1898487 magnetization 1.1968292 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.101670 electrons x Angstroem Tr[quadrupol] -14448.178923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 6.616743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55191E-01 rms(broyden)= 0.55190E-01 rms(prec ) = 0.59583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 22.4565 2.9342 2.7016 2.7016 2.2926 2.2926 1.5928 1.3540 1.3540 1.1830 1.1830 0.8054 0.8054 0.7090 0.7090 0.7183 0.7183 0.7071 0.5184 0.5184 0.5263 0.5263 0.1044 0.3409 0.3409 0.3168 0.2921 0.2921 0.2878 0.2046 0.2130 0.2510 0.2510 0.2535 0.2452 0.1868 0.1734 0.1656 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26873311 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404372.11884307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58750988 PAW double counting = 61643.26992984 -60021.69932843 entropy T*S EENTRO = -0.00097090 eigenvalues EBANDS = -2539.82005696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58297548 eV energy without entropy = -415.58200457 energy(sigma->0) = -415.58265184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.6059380E-01 (-0.1495561E-02) number of electron 674.0000010 magnetization 0.6779073 augmentation part 200.1802177 magnetization 0.6224406 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.092250 electrons x Angstroem Tr[quadrupol] -14447.792548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 5.728385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51642E-01 rms(broyden)= 0.51642E-01 rms(prec ) = 0.55988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 22.5393 3.8983 2.7137 2.7137 2.1341 2.1341 1.7577 1.3534 1.3534 1.2449 1.2449 0.9248 0.9248 0.7439 0.7439 0.6834 0.6834 0.7060 0.5609 0.5609 0.5125 0.5125 0.4205 0.1044 0.3453 0.3190 0.3190 0.2920 0.2920 0.2853 0.2046 0.2130 0.2500 0.2500 0.2514 0.2443 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.38042848 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404361.98013745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52959174 PAW double counting = 61642.75692809 -60021.03362474 entropy T*S EENTRO = -0.00126101 eigenvalues EBANDS = -2549.22554544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64356927 eV energy without entropy = -415.64230826 energy(sigma->0) = -415.64314894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.6665980E-01 (-0.1066532E-02) number of electron 674.0000010 magnetization 0.5735751 augmentation part 200.1878078 magnetization 0.5555365 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089469 electrons x Angstroem Tr[quadrupol] -14447.317822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 5.021829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38158E-01 rms(broyden)= 0.38157E-01 rms(prec ) = 0.41692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 22.4776 5.4363 2.7022 2.7022 2.0982 2.0982 2.0408 1.3324 1.3324 1.1206 1.1206 1.0953 1.0953 0.8332 0.7581 0.7581 0.6785 0.6785 0.5957 0.5594 0.5594 0.5109 0.5109 0.1044 0.3722 0.3317 0.3317 0.2921 0.2921 0.3038 0.2821 0.2046 0.2130 0.2504 0.2504 0.2491 0.2437 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67388749 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404347.74707889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43173251 PAW double counting = 61643.20277490 -60021.47060205 entropy T*S EENTRO = -0.00104835 eigenvalues EBANDS = -2562.72994574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71022908 eV energy without entropy = -415.70918073 energy(sigma->0) = -415.70987963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12201 total energy-change (2. order) :-0.7626107E-01 (-0.1117152E-02) number of electron 674.0000010 magnetization 0.7365239 augmentation part 200.1981324 magnetization 0.6913613 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.081182 electrons x Angstroem Tr[quadrupol] -14446.880270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 4.314486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27043E-01 rms(broyden)= 0.27041E-01 rms(prec ) = 0.28054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 22.3047 7.1358 2.6931 2.6931 2.1770 2.1770 2.1102 1.3361 1.3361 1.1065 1.1065 1.1681 1.1681 0.7611 0.7611 0.6839 0.6839 0.7221 0.7221 0.5789 0.5789 0.5182 0.5182 0.4312 0.1044 0.3442 0.3353 0.3256 0.2921 0.2921 0.2991 0.2775 0.2046 0.2130 0.2503 0.2503 0.2494 0.2431 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96658531 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404334.51553944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31463968 PAW double counting = 61648.70094773 -60027.04257956 entropy T*S EENTRO = -0.00121124 eigenvalues EBANDS = -2575.13938369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78649015 eV energy without entropy = -415.78527891 energy(sigma->0) = -415.78608641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.5660335E-01 (-0.5095860E-03) number of electron 674.0000010 magnetization 0.6100703 augmentation part 200.1969533 magnetization 0.4952606 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.066811 electrons x Angstroem Tr[quadrupol] -14446.617373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 3.152061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34464E-01 rms(broyden)= 0.34464E-01 rms(prec ) = 0.37231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 22.4187 8.1083 2.7055 2.7055 2.1890 2.1890 2.0683 1.3438 1.3438 1.4195 1.1282 1.1282 1.2159 0.7536 0.7536 0.7821 0.7821 0.6717 0.6717 0.5207 0.5207 0.5785 0.5385 0.5385 0.1044 0.3885 0.3532 0.3216 0.3216 0.2922 0.2922 0.2931 0.2764 0.2046 0.2130 0.2504 0.2504 0.2493 0.2428 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80422310 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404327.76694234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24462532 PAW double counting = 61654.16216247 -60032.53304592 entropy T*S EENTRO = -0.00096535 eigenvalues EBANDS = -2580.68320184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84309350 eV energy without entropy = -415.84212816 energy(sigma->0) = -415.84277172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.5102088E-01 (-0.7214016E-04) number of electron 674.0000010 magnetization 0.3320710 augmentation part 200.1941492 magnetization 0.2276235 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.060345 electrons x Angstroem Tr[quadrupol] -14446.564595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.666919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27289E-01 rms(broyden)= 0.27288E-01 rms(prec ) = 0.28610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 22.6950 9.2697 2.7218 2.7218 2.2133 2.2133 2.0898 1.5074 1.3438 1.3438 1.3298 1.1663 1.1663 0.8848 0.8848 0.7526 0.7526 0.6724 0.6724 0.6027 0.5145 0.5145 0.5422 0.5422 0.5021 0.1044 0.3743 0.3350 0.3350 0.2922 0.2922 0.3029 0.2952 0.2046 0.2130 0.2710 0.2502 0.2502 0.2492 0.2429 0.1868 0.1734 0.1656 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.31910464 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404326.91902386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19697953 PAW double counting = 61654.61139144 -60032.98374411 entropy T*S EENTRO = -0.00104724 eigenvalues EBANDS = -2581.04782584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89411438 eV energy without entropy = -415.89306715 energy(sigma->0) = -415.89376530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.6940341E-01 (-0.5753096E-04) number of electron 674.0000010 magnetization 0.1092988 augmentation part 200.1939743 magnetization 0.0515658 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.054492 electrons x Angstroem Tr[quadrupol] -14446.527795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 2.245671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15811E-01 rms(broyden)= 0.15810E-01 rms(prec ) = 0.16346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 22.6680 9.4963 2.6988 2.6988 2.3902 1.9293 1.9293 1.8822 1.1167 1.1167 0.9267 0.9267 0.7390 0.7390 0.6061 0.6061 0.5117 0.5117 0.5941 0.5744 0.4071 0.3782 0.3782 0.1447 0.3277 0.3277 0.3127 0.3021 0.1656 0.1702 0.1734 0.1869 0.2056 0.2128 0.2795 0.2427 0.2467 0.2509 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89787684 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404326.30551917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12828941 PAW double counting = 61655.07750184 -60033.47970644 entropy T*S EENTRO = -0.00118853 eigenvalues EBANDS = -2581.21082281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96351779 eV energy without entropy = -415.96232926 energy(sigma->0) = -415.96312161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.3095346E-01 (-0.3152264E-04) number of electron 674.0000010 magnetization 0.0647414 augmentation part 200.1938439 magnetization 0.0502741 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.046333 electrons x Angstroem Tr[quadrupol] -14446.554646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.909454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88283E-02 rms(broyden)= 0.88277E-02 rms(prec ) = 0.94133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 22.6549 10.5026 2.6936 2.6936 2.4323 2.0798 2.0798 1.6599 1.1084 1.1084 0.9594 0.9594 0.7666 0.7666 0.6927 0.6927 0.6554 0.5034 0.5034 0.5324 0.5324 0.4386 0.3943 0.3516 0.3214 0.3214 0.3122 0.3010 0.1656 0.1686 0.1735 0.1891 0.1865 0.2113 0.2160 0.2782 0.2539 0.2537 0.2466 0.2466 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56168328 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404327.52383357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10284967 PAW double counting = 61652.42092383 -60030.82931321 entropy T*S EENTRO = -0.00123386 eigenvalues EBANDS = -2579.65559844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99447125 eV energy without entropy = -415.99323739 energy(sigma->0) = -415.99405997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) :-0.1917883E-01 (-0.1369470E-04) number of electron 674.0000010 magnetization 0.0169534 augmentation part 200.1955528 magnetization 0.0114715 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.038735 electrons x Angstroem Tr[quadrupol] -14446.552210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.480730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68281E-02 rms(broyden)= 0.68277E-02 rms(prec ) = 0.87389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 22.7012 11.2936 2.6914 2.6914 2.3973 2.1578 2.1578 1.4192 1.0859 1.0859 1.0387 1.0387 0.8999 0.7668 0.7668 0.6998 0.6998 0.5029 0.5029 0.5605 0.5605 0.4410 0.4036 0.3692 0.3494 0.3295 0.3197 0.3097 0.2995 0.1656 0.1690 0.1736 0.1836 0.1868 0.2109 0.2151 0.2774 0.2540 0.2515 0.2463 0.2463 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13297875 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404327.93442087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08625926 PAW double counting = 61653.02816780 -60031.46055805 entropy T*S EENTRO = -0.00129143 eigenvalues EBANDS = -2578.79483659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01365009 eV energy without entropy = -416.01235866 energy(sigma->0) = -416.01321961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9684 total energy-change (2. order) :-0.1182231E-01 (-0.9648576E-05) number of electron 674.0000010 magnetization 0.0234336 augmentation part 200.1968718 magnetization 0.0243670 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.033945 electrons x Angstroem Tr[quadrupol] -14446.561235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.297638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42090E-02 rms(broyden)= 0.42087E-02 rms(prec ) = 0.55417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 22.6410 11.7489 2.6905 2.6905 2.4419 2.1518 2.1518 1.4950 1.4950 1.0809 1.0809 0.9515 0.9515 0.7629 0.7629 0.6897 0.6897 0.5072 0.5072 0.5997 0.5997 0.5789 0.4204 0.3920 0.3565 0.3353 0.3353 0.1656 0.1682 0.1725 0.1725 0.1868 0.3152 0.3075 0.2988 0.2068 0.2132 0.2775 0.2539 0.2509 0.2464 0.2464 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94989654 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404328.42201685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07695773 PAW double counting = 61652.77462140 -60031.22564607 entropy T*S EENTRO = -0.00131612 eigenvalues EBANDS = -2578.10802007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02547239 eV energy without entropy = -416.02415627 energy(sigma->0) = -416.02503369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8198 total energy-change (2. order) :-0.2968197E-02 (-0.4136327E-05) number of electron 674.0000010 magnetization 0.0584544 augmentation part 200.1967627 magnetization 0.0559847 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.029942 electrons x Angstroem Tr[quadrupol] -14446.576658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.055264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32834E-02 rms(broyden)= 0.32831E-02 rms(prec ) = 0.40770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 22.5699 12.0194 2.6802 2.6802 2.6467 2.1392 2.1392 1.6734 1.6734 1.1107 1.1107 0.9788 0.9788 0.7633 0.7633 0.7756 0.6578 0.6578 0.5031 0.5031 0.5747 0.5747 0.4102 0.4102 0.3890 0.1605 0.1656 0.1731 0.1694 0.3523 0.3384 0.1867 0.2061 0.2131 0.3188 0.3123 0.3016 0.2845 0.2758 0.2540 0.2504 0.2467 0.2462 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70752986 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404329.17314534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07734077 PAW double counting = 61652.48194709 -60030.93953336 entropy T*S EENTRO = -0.00132348 eigenvalues EBANDS = -2577.11130719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02844059 eV energy without entropy = -416.02711711 energy(sigma->0) = -416.02799943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7744 total energy-change (2. order) :-0.1407559E-02 (-0.3227790E-05) number of electron 674.0000010 magnetization 0.0523190 augmentation part 200.1957906 magnetization 0.0406461 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.025418 electrons x Angstroem Tr[quadrupol] -14446.601407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.819985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36316E-02 rms(broyden)= 0.36314E-02 rms(prec ) = 0.40503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 14.4046 12.3142 2.7010 2.1394 2.1394 2.1832 1.8408 1.4314 1.4314 0.9847 0.9847 0.8923 0.8923 0.7271 0.7271 0.6119 0.6119 0.5303 0.5303 0.4847 0.4847 0.1228 0.3906 0.3906 0.3643 0.3409 0.1656 0.1693 0.1734 0.1865 0.2145 0.3132 0.3009 0.2895 0.2789 0.2676 0.2414 0.2453 0.2465 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47225854 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404330.32331600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08132512 PAW double counting = 61651.97271896 -60030.43141841 entropy T*S EENTRO = -0.00135888 eigenvalues EBANDS = -2575.73010854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02984815 eV energy without entropy = -416.02848927 energy(sigma->0) = -416.02939519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6689 total energy-change (2. order) :-0.7308250E-03 (-0.1388735E-05) number of electron 674.0000010 magnetization 0.0354072 augmentation part 200.1950076 magnetization 0.0249568 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.022775 electrons x Angstroem Tr[quadrupol] -14446.617642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.666778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30888E-02 rms(broyden)= 0.30886E-02 rms(prec ) = 0.33198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 14.4388 12.3232 2.7039 2.1101 2.1101 2.2396 2.0085 1.5471 1.4148 0.9537 0.9537 0.9322 0.9322 0.7228 0.7228 0.6498 0.6498 0.5497 0.5497 0.5468 0.1267 0.4785 0.3968 0.3902 0.3902 0.1657 0.1693 0.1734 0.1865 0.3428 0.2146 0.3231 0.3085 0.2987 0.2905 0.2770 0.2582 0.2496 0.2467 0.2450 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31905563 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404331.11964552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08426163 PAW double counting = 61651.57362016 -60030.03269382 entropy T*S EENTRO = -0.00135532 eigenvalues EBANDS = -2574.78387278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03057897 eV energy without entropy = -416.02922365 energy(sigma->0) = -416.03012720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6394 total energy-change (2. order) :-0.4715092E-03 (-0.7854996E-06) number of electron 674.0000010 magnetization -0.0002192 augmentation part 200.1948447 magnetization -0.0072252 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.021077 electrons x Angstroem Tr[quadrupol] -14446.628327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.617064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22083E-02 rms(broyden)= 0.22080E-02 rms(prec ) = 0.25516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 14.8781 12.1962 3.0246 2.6060 1.9959 1.9959 2.1006 1.4734 1.2676 1.2676 1.0293 1.0293 0.9274 0.9274 0.7207 0.7207 0.6045 0.6045 0.5494 0.5494 0.4953 0.1262 0.3960 0.3960 0.3902 0.3478 0.3478 0.1657 0.1692 0.1734 0.1865 0.2145 0.3125 0.3047 0.2884 0.2834 0.2768 0.2400 0.2525 0.2492 0.2451 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26934358 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404331.59116864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08557070 PAW double counting = 61650.89120318 -60029.34860045 entropy T*S EENTRO = -0.00136158 eigenvalues EBANDS = -2574.26608833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03105048 eV energy without entropy = -416.02968890 energy(sigma->0) = -416.03059662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6690 total energy-change (2. order) :-0.6599980E-03 (-0.9951187E-06) number of electron 674.0000010 magnetization 0.0010691 augmentation part 200.1949962 magnetization 0.0018724 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.019078 electrons x Angstroem Tr[quadrupol] -14446.636773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.501607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15016E-02 rms(broyden)= 0.15011E-02 rms(prec ) = 0.18626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 14.8134 12.2815 3.1879 2.6737 1.9916 1.9916 2.0964 1.6651 1.3469 1.3469 1.0222 1.0222 0.8931 0.8931 0.7245 0.7245 0.7251 0.7251 0.5528 0.5528 0.5499 0.1268 0.4387 0.4052 0.3818 0.3748 0.1657 0.1692 0.1734 0.1864 0.3444 0.3295 0.2145 0.3038 0.3038 0.2894 0.2770 0.2288 0.2618 0.2500 0.2496 0.2425 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15388863 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.09723911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08675390 PAW double counting = 61650.43226313 -60028.89094446 entropy T*S EENTRO = -0.00135976 eigenvalues EBANDS = -2573.64512387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03171048 eV energy without entropy = -416.03035073 energy(sigma->0) = -416.03125723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6250 total energy-change (2. order) :-0.3677332E-03 (-0.4034456E-06) number of electron 674.0000010 magnetization 0.0024105 augmentation part 200.1948874 magnetization 0.0028236 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.018071 electrons x Angstroem Tr[quadrupol] -14446.635086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.367305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92357E-03 rms(broyden)= 0.92296E-03 rms(prec ) = 0.11406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 14.8389 12.2905 3.5347 2.6561 1.9977 1.9977 2.1094 1.7940 1.3352 1.3352 1.0259 1.0259 1.0316 0.9019 0.9019 0.7202 0.7202 0.6646 0.5490 0.5490 0.5597 0.5153 0.1319 0.4171 0.3931 0.3931 0.3811 0.3471 0.1657 0.1694 0.1734 0.1865 0.3245 0.2145 0.3034 0.3034 0.2893 0.2249 0.2770 0.2605 0.2424 0.2510 0.2494 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01958804 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.34756028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08765650 PAW double counting = 61650.29541674 -60028.75401725 entropy T*S EENTRO = -0.00135101 eigenvalues EBANDS = -2573.26186200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03207822 eV energy without entropy = -416.03072721 energy(sigma->0) = -416.03162788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5119 total energy-change (2. order) :-0.2286965E-03 (-0.2642275E-06) number of electron 674.0000010 magnetization -0.0020737 augmentation part 200.1948242 magnetization -0.0023033 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.017542 electrons x Angstroem Tr[quadrupol] -14446.629699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.199532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47131E-03 rms(broyden)= 0.47011E-03 rms(prec ) = 0.52907E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 10.7299 10.1054 3.8954 2.5601 2.1155 1.6957 1.6957 1.3858 1.3858 1.2169 0.9111 0.9111 0.9375 0.8321 0.8321 0.7741 0.6159 0.5670 0.5670 0.4951 0.4323 0.3696 0.3696 0.1645 0.1653 0.1869 0.1726 0.1751 0.3341 0.3213 0.3138 0.3138 0.2230 0.2931 0.2810 0.2586 0.2501 0.2485 0.2429 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85181594 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.55158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08850814 PAW double counting = 61650.14348245 -60028.60153767 entropy T*S EENTRO = -0.00134598 eigenvalues EBANDS = -2572.89169627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03230691 eV energy without entropy = -416.03096093 energy(sigma->0) = -416.03185825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5346 total energy-change (2. order) :-0.3318781E-04 (-0.2171667E-06) number of electron 674.0000010 magnetization 0.0012227 augmentation part 200.1949265 magnetization 0.0019347 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.015616 electrons x Angstroem Tr[quadrupol] -14446.659474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.736742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12900E-02 rms(broyden)= 0.12895E-02 rms(prec ) = 0.18930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 10.9242 10.1152 4.0974 2.6185 2.1711 1.6905 1.6905 1.3395 1.3395 1.2637 0.8649 0.8649 1.0062 0.8917 0.8917 0.8925 0.6796 0.5665 0.5665 0.5047 0.1210 0.4118 0.4118 0.1864 0.1656 0.1695 0.1735 0.3830 0.3713 0.2153 0.3474 0.3164 0.3164 0.3113 0.2924 0.2794 0.2588 0.2423 0.2499 0.2491 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38902749 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.73426404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08903638 PAW double counting = 61650.00047953 -60028.45819497 entropy T*S EENTRO = -0.00135243 eigenvalues EBANDS = -2573.24712310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03234010 eV energy without entropy = -416.03098767 energy(sigma->0) = -416.03188929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3768 total energy-change (2. order) :-0.9366791E-04 (-0.9292921E-07) number of electron 674.0000010 magnetization 0.0032677 augmentation part 200.1949062 magnetization 0.0032423 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.014268 electrons x Angstroem Tr[quadrupol] -14446.673586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.928552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13939E-02 rms(broyden)= 0.13935E-02 rms(prec ) = 0.20639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 10.9987 9.9650 4.1588 2.6353 2.1802 1.7363 1.7363 1.4586 1.4586 1.3002 1.0842 0.8517 0.8517 0.9409 0.8175 0.8175 0.7031 0.5611 0.5611 0.5026 0.5026 0.4718 0.0913 0.4025 0.3798 0.1656 0.1864 0.1695 0.1735 0.3434 0.3215 0.3122 0.3122 0.2119 0.2932 0.2794 0.2670 0.2562 0.2485 0.2485 0.2437 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58083891 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.84445828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08936514 PAW double counting = 61650.06938588 -60028.52812738 entropy T*S EENTRO = -0.00135277 eigenvalues EBANDS = -2573.32813632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03243377 eV energy without entropy = -416.03108100 energy(sigma->0) = -416.03198284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2871 total energy-change (2. order) :-0.1357259E-04 (-0.2606214E-07) number of electron 674.0000010 magnetization 0.0002014 augmentation part 200.1949094 magnetization -0.0002804 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.013967 electrons x Angstroem Tr[quadrupol] -14446.678582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.992305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11848E-02 rms(broyden)= 0.11844E-02 rms(prec ) = 0.17458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 10.8050 10.8050 4.5012 2.5777 2.1865 1.6560 1.6560 1.5535 1.5535 1.2926 1.0906 0.8426 0.8426 0.9504 0.8641 0.8641 0.8082 0.6650 0.5541 0.5541 0.5176 0.4635 0.4635 0.0911 0.3911 0.3716 0.1656 0.1694 0.1733 0.1864 0.1954 0.3338 0.3113 0.3113 0.3156 0.2894 0.2793 0.2351 0.2579 0.2443 0.2495 0.2495 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64459215 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.87733693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08948686 PAW double counting = 61650.09813529 -60028.55706640 entropy T*S EENTRO = -0.00135174 eigenvalues EBANDS = -2573.35895763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03244734 eV energy without entropy = -416.03109560 energy(sigma->0) = -416.03199676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3313 total energy-change (2. order) :-0.4057385E-04 (-0.5129266E-07) number of electron 674.0000010 magnetization -0.0025643 augmentation part 200.1949005 magnetization -0.0024356 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.014130 electrons x Angstroem Tr[quadrupol] -14446.683035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.046066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31036E-03 rms(broyden)= 0.30846E-03 rms(prec ) = 0.34188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 10.7297 10.7297 4.5702 2.5817 2.2254 1.7519 1.7519 1.4539 1.4539 1.3214 1.2101 1.1010 1.1010 0.8092 0.8092 0.8365 0.8365 0.7041 0.5654 0.5654 0.6080 0.0354 0.5235 0.4772 0.4021 0.3788 0.3584 0.1656 0.1872 0.1690 0.1768 0.1733 0.2132 0.3284 0.3165 0.3141 0.2975 0.2873 0.2780 0.2559 0.2430 0.2509 0.2490 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69835275 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.94802670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08973215 PAW double counting = 61650.05347602 -60028.51238491 entropy T*S EENTRO = -0.00134785 eigenvalues EBANDS = -2573.34234044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03248791 eV energy without entropy = -416.03114007 energy(sigma->0) = -416.03203863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5413 total energy-change (2. order) :-0.4230897E-04 (-0.2050532E-06) number of electron 674.0000010 magnetization -0.0032684 augmentation part 200.1948447 magnetization -0.0024415 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.014853 electrons x Angstroem Tr[quadrupol] -14446.681945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.055284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13061E-02 rms(broyden)= 0.13056E-02 rms(prec ) = 0.19074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 11.5499 3.7720 3.0567 1.9460 1.9460 2.1891 1.7361 1.7361 1.6326 1.3520 0.7854 0.7854 0.8471 0.8471 0.8164 0.7153 0.7153 0.0233 0.6531 0.5923 0.5314 0.5314 0.4493 0.4026 0.3758 0.1654 0.1689 0.1734 0.1754 0.3259 0.3165 0.3083 0.2301 0.2921 0.2908 0.2780 0.2567 0.2431 0.2502 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70756984 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404333.02935718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09009506 PAW double counting = 61650.04209993 -60028.50060102 entropy T*S EENTRO = -0.00134359 eigenvalues EBANDS = -2573.27104430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03253022 eV energy without entropy = -416.03118663 energy(sigma->0) = -416.03208236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.7071692E-05 (-0.1224689E-08) number of electron 674.0000010 magnetization -0.0032684 augmentation part 200.1948447 magnetization -0.0024415 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.014667 electrons x Angstroem Tr[quadrupol] -14446.679407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.042053 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69433924 Ewald energy TEWEN = 354456.97941774 -Hartree energ DENC = -404332.98219553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08990275 PAW double counting = 61650.06585011 -60028.52447282 entropy T*S EENTRO = -0.00134426 eigenvalues EBANDS = -2573.30465369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03252315 eV energy without entropy = -416.03117889 energy(sigma->0) = -416.03207506 -------------------------------------------------------------------------------------------------------- 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 -73.9101 2 -73.8978 3 -73.9104 4 -73.9041 5 -73.9097 6 -73.9024 7 -73.9060 8 -73.9066 9 -73.9135 10 -73.9032 11 -73.9097 12 -73.9057 13 -73.9080 14 -73.9095 15 -73.9072 16 -73.9052 17 -74.4288 18 -74.4306 19 -74.4207 20 -74.4243 21 -74.4170 22 -74.4279 23 -74.4170 24 -74.4330 25 -74.4261 26 -74.4241 27 -74.4225 28 -74.4267 29 -74.4301 30 -74.4336 31 -74.4228 32 -74.4367 33 -74.4511 34 -74.4257 35 -74.4533 36 -74.4339 37 -74.4193 38 -74.4174 39 -74.4215 40 -74.4324 41 -74.4221 42 -74.4209 43 -74.4245 44 -74.4197 45 -74.4117 46 -74.4242 47 -74.4584 48 -74.4169 49 -73.9388 50 -73.8973 51 -73.9438 52 -73.8907 53 -73.9682 54 -73.8964 55 -73.9172 56 -73.9261 57 -73.9090 58 -73.9079 59 -73.9258 60 -73.8857 61 -73.9345 62 -73.9247 63 -73.9116 64 -73.9278 65 -39.3735 66 -40.7521 67 -40.0069 68 -40.2417 69 -77.7595 70 -76.5697 71 -76.0944 72 -76.0957 73 -94.9374 E-fermi : -0.2576 XC(G=0): -5.1275 alpha+bet : -5.3823 Fermi energy: -0.2575858581 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7555 1.00000 2 -21.4910 1.00000 3 -21.0644 1.00000 4 -20.3931 1.00000 5 -11.1417 1.00000 6 -10.3829 1.00000 7 -9.8583 1.00000 8 -8.9518 1.00000 9 -8.5000 1.00000 10 -8.0275 1.00000 11 -8.0240 1.00000 12 -8.0219 1.00000 13 -8.0173 1.00000 14 -8.0147 1.00000 15 -8.0115 1.00000 16 -7.4150 1.00000 17 -7.3374 1.00000 18 -7.2504 1.00000 19 -7.0941 1.00000 20 -7.0900 1.00000 21 -7.0833 1.00000 22 -6.9795 1.00000 23 -6.9520 1.00000 24 -6.9456 1.00000 25 -6.9438 1.00000 26 -6.9410 1.00000 27 -6.9352 1.00000 28 -6.9260 1.00000 29 -6.9242 1.00000 30 -6.9150 1.00000 31 -6.8661 1.00000 32 -6.5714 1.00000 33 -6.4872 1.00000 34 -6.4848 1.00000 35 -6.4834 1.00000 36 -6.2215 1.00000 37 -6.1914 1.00000 38 -6.1865 1.00000 39 -6.1835 1.00000 40 -6.1820 1.00000 41 -6.1773 1.00000 42 -6.1757 1.00000 43 -6.1739 1.00000 44 -6.1735 1.00000 45 -6.1714 1.00000 46 -6.1688 1.00000 47 -6.1673 1.00000 48 -6.1655 1.00000 49 -6.1633 1.00000 50 -6.1620 1.00000 51 -6.0887 1.00000 52 -6.0815 1.00000 53 -6.0751 1.00000 54 -6.0415 1.00000 55 -6.0201 1.00000 56 -6.0165 1.00000 57 -6.0135 1.00000 58 -6.0127 1.00000 59 -6.0099 1.00000 60 -5.9371 1.00000 61 -5.8659 1.00000 62 -5.8218 1.00000 63 -5.8208 1.00000 64 -5.8175 1.00000 65 -5.8155 1.00000 66 -5.8094 1.00000 67 -5.6982 1.00000 68 -5.6964 1.00000 69 -5.6948 1.00000 70 -5.6919 1.00000 71 -5.6888 1.00000 72 -5.6875 1.00000 73 -5.4599 1.00000 74 -5.3503 1.00000 75 -5.3473 1.00000 76 -5.3452 1.00000 77 -5.3434 1.00000 78 -5.3404 1.00000 79 -5.3247 1.00000 80 -5.2574 1.00000 81 -5.2505 1.00000 82 -5.2263 1.00000 83 -5.2017 1.00000 84 -5.1880 1.00000 85 -5.1816 1.00000 86 -5.1808 1.00000 87 -5.1749 1.00000 88 -5.1621 1.00000 89 -5.1478 1.00000 90 -5.1439 1.00000 91 -5.1426 1.00000 92 -5.1408 1.00000 93 -5.1372 1.00000 94 -5.1253 1.00000 95 -4.7556 1.00000 96 -4.7490 1.00000 97 -4.7386 1.00000 98 -4.7309 1.00000 99 -4.7285 1.00000 100 -4.7238 1.00000 101 -4.6900 1.00000 102 -4.6824 1.00000 103 -4.6782 1.00000 104 -4.6779 1.00000 105 -4.6747 1.00000 106 -4.6732 1.00000 107 -4.6707 1.00000 108 -4.6678 1.00000 109 -4.6667 1.00000 110 -4.6643 1.00000 111 -4.6572 1.00000 112 -4.6489 1.00000 113 -4.5509 1.00000 114 -4.5401 1.00000 115 -4.5382 1.00000 116 -4.5364 1.00000 117 -4.5358 1.00000 118 -4.5317 1.00000 119 -4.3226 1.00000 120 -4.3044 1.00000 121 -4.2585 1.00000 122 -4.2509 1.00000 123 -4.2481 1.00000 124 -4.2394 1.00000 125 -4.2361 1.00000 126 -4.2330 1.00000 127 -4.2315 1.00000 128 -4.1644 1.00000 129 -4.1621 1.00000 130 -4.1582 1.00000 131 -4.1234 1.00000 132 -4.1029 1.00000 133 -4.1009 1.00000 134 -4.0931 1.00000 135 -4.0882 1.00000 136 -4.0851 1.00000 137 -4.0815 1.00000 138 -4.0694 1.00000 139 -3.9665 1.00000 140 -3.9480 1.00000 141 -3.9443 1.00000 142 -3.9385 1.00000 143 -3.9350 1.00000 144 -3.9273 1.00000 145 -3.9240 1.00000 146 -3.9226 1.00000 147 -3.9068 1.00000 148 -3.8159 1.00000 149 -3.8108 1.00000 150 -3.8041 1.00000 151 -3.7157 1.00000 152 -3.7121 1.00000 153 -3.7099 1.00000 154 -3.7045 1.00000 155 -3.6992 1.00000 156 -3.6894 1.00000 157 -3.6207 1.00000 158 -3.6172 1.00000 159 -3.6109 1.00000 160 -3.4632 1.00000 161 -3.4583 1.00000 162 -3.4566 1.00000 163 -3.4545 1.00000 164 -3.4487 1.00000 165 -3.4451 1.00000 166 -3.3812 1.00000 167 -3.3562 1.00000 168 -3.3544 1.00000 169 -3.3467 1.00000 170 -3.3420 1.00000 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.757E+01 0.440E-03 0.542E-03 -.452E-02 ----------------------------------------------------------------------------------------------- -.713E+02 -.605E+02 0.327E+01 -.341E-12 -.284E-13 0.773E-11 0.713E+02 0.605E+02 -.429E+01 0.686E-03 0.207E-02 0.101E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00308 6.36650 0.02673 0.000177 -0.000872 -0.001782 9.61854 8.76605 0.02079 0.002889 0.002465 -0.001650 8.23393 6.36678 0.02994 0.002241 0.002401 -0.007246 6.84685 8.76664 0.02776 -0.001332 0.000319 0.002589 12.39052 3.96453 0.03008 -0.005556 0.005402 -0.005403 11.00557 1.56412 0.03167 0.000192 -0.000726 0.015086 9.61889 3.96602 0.02725 0.000560 -0.001042 0.008653 2.68935 1.56617 0.02635 0.006896 0.000357 0.002031 15.16251 8.76646 0.03353 -0.002803 0.003095 -0.000899 13.77453 6.36631 0.02767 -0.003362 0.003753 -0.014321 12.38919 8.76621 0.02717 0.000081 0.001348 -0.005090 5.46177 6.36598 0.02960 0.000817 0.003548 -0.016386 8.23264 1.56419 0.02923 0.001112 0.001080 0.008847 6.84763 3.96499 0.03096 0.006187 -0.003169 -0.009442 5.46012 1.56423 0.02947 0.000916 -0.001680 -0.003998 4.07483 3.96445 0.02864 -0.000769 -0.001131 -0.013960 12.38922 7.16293 2.32181 -0.002677 0.000020 -0.008832 11.00311 4.76200 2.32402 0.002253 -0.003093 -0.006475 9.61885 7.16440 2.32443 0.010253 -0.004241 -0.006833 13.77751 4.76201 2.32284 -0.006673 -0.000319 -0.021525 11.00412 9.56349 2.32282 0.006276 -0.001783 0.002979 4.07868 2.36477 2.32785 0.008054 -0.005659 -0.001364 8.23465 9.56510 2.31747 0.009488 -0.002675 -0.001947 12.39653 2.36455 2.32928 -0.014562 -0.006933 -0.005157 8.23208 4.76317 2.32658 0.013019 -0.018556 -0.016629 6.84716 7.16143 2.32540 -0.001028 0.001346 -0.023284 5.46116 4.76166 2.32281 -0.000469 -0.004559 -0.036355 15.16223 7.16044 2.32325 -0.002190 0.003369 -0.015842 9.61952 2.36286 2.32566 -0.003989 -0.006214 0.006094 13.77514 9.56492 2.32674 0.001607 0.001417 0.000914 6.84513 2.36322 2.32701 0.018405 -0.006153 0.002688 16.54913 9.55910 2.33115 -0.007057 0.012270 0.003090 5.46555 3.15772 4.58594 -0.022251 -0.019426 -0.075844 4.07243 5.55817 4.56775 -0.005601 -0.003028 -0.062067 2.69109 3.15662 4.58902 -0.022194 -0.006981 -0.043772 12.38327 5.55456 4.57453 0.005066 0.002258 -0.012782 6.85121 0.76113 4.58764 -0.017690 -0.012994 -0.016831 11.00434 7.95798 4.58014 0.002756 0.000003 -0.006387 4.07581 0.75582 4.57970 -0.001772 0.001923 -0.002688 13.77605 7.96515 4.57532 0.001311 0.000581 -0.011109 9.61826 5.55086 4.58725 0.032793 0.004490 -0.075206 8.24030 3.15243 4.58616 0.020211 -0.017146 -0.060325 6.85383 5.55480 4.57598 -0.018197 0.017656 -0.110678 11.00271 3.15588 4.58522 0.029119 -0.028675 -0.032289 8.23289 7.96245 4.57561 0.002922 0.065481 -0.077035 1.30162 0.75863 4.57995 0.010628 -0.003237 0.010902 5.46210 7.95895 4.58609 -0.003978 0.021367 -0.039673 9.61702 0.76058 4.58850 0.017546 -0.015111 -0.006641 6.85337 3.93312 6.84904 -0.032105 0.019782 -0.166372 5.45904 1.54032 6.87941 -0.007560 -0.007177 0.038418 4.05741 3.94686 6.85288 -0.032240 -0.005133 -0.022324 8.23609 1.54873 6.90764 -0.004162 -0.018124 -0.090005 5.46858 6.36351 6.83213 -0.018488 0.032974 -0.043281 15.15587 8.75988 6.88397 0.011096 -0.016192 0.022724 13.75337 6.36485 6.84321 0.000778 0.000570 -0.000755 12.38666 8.75707 6.87772 -0.004581 -0.012353 0.031479 2.68514 1.54277 6.87844 -0.007631 0.010588 0.021416 12.37780 3.95054 6.88016 0.026237 0.005899 0.018788 11.00284 1.54989 6.88052 0.008817 -0.008740 0.046575 9.62714 3.94194 6.89995 0.059205 0.021444 -0.209695 9.61924 8.75126 6.87862 0.020013 0.047115 0.021870 8.25257 6.37392 6.85707 0.019235 0.051586 -0.098761 6.85283 8.75819 6.88112 -0.015724 0.025876 0.022448 10.99876 6.34808 6.88170 0.032113 0.026737 0.028164 8.23004 3.76576 9.59079 -0.002420 0.523713 -0.077709 8.20952 5.51528 8.94144 0.110243 -0.190802 -0.509425 5.55484 4.75755 9.47399 -0.091278 0.090752 0.093223 4.75360 6.10082 9.42695 -0.109924 -0.234822 0.052571 7.65231 4.76026 9.29339 -0.105756 -0.026766 -0.229790 4.71399 5.15567 9.16424 -0.032076 0.194799 0.312359 8.46805 3.39976 10.86093 0.641035 -0.850062 0.038277 6.39191 4.52249 11.57608 0.058951 0.208704 0.163945 7.78539 4.70243 11.19557 -0.593405 0.129087 1.329735 ----------------------------------------------------------------------------------- total drift: -0.000145 -0.000239 -0.011647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7983408368 eV energy without entropy= -453.7969965726 energy(sigma->0) = -453.79789275 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 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 0.273 7.197 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.273 7.198 7.836 26 0.366 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.194 7.836 34 0.367 0.275 7.200 7.841 35 0.366 0.275 7.193 7.834 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.837 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.222 7.807 50 0.375 0.214 7.206 7.795 51 0.363 0.212 7.212 7.787 52 0.375 0.214 7.205 7.793 53 0.367 0.218 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.214 7.805 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.221 7.829 63 0.375 0.215 7.203 7.794 64 0.376 0.217 7.202 7.795 65 0.967 0.728 0.338 2.033 66 1.133 0.642 0.336 2.111 67 1.163 0.642 0.351 2.155 68 1.166 0.621 0.346 2.133 69 0.152 0.632 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.153 0.630 0.000 0.783 72 0.154 0.625 0.000 0.779 73 0.523 0.684 0.105 1.312 -------------------------------------------------- tot 29.25 21.47 462.35 513.07 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): 5641.822 User time (sec): 4473.772 System time (sec): 1168.050 Elapsed time (sec): 5652.264 Maximum memory used (kb): 200296. Average memory used (kb): N/A Minor page faults: 550175 Major page faults: 7 Voluntary context switches: 3228