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 2024.09.21 12:19:43 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 10 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 10 2.77 16 2.77 1 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 14 2.77 5 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 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 2.78 12 2.78 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 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 3 2.77 16 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 21 2.77 28 2.77 18 2.77 20 2.77 30 2.77 1 2.80 10 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 24 2.77 17 2.77 44 2.77 7 2.79 5 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 23 2.77 18 2.77 26 2.77 25 2.77 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 30 2.77 23 2.77 17 2.77 19 2.77 38 2.77 22 2.77 31 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.75 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 23 2.77 24 2.77 20 2.77 15 2.80 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.75 21 2.77 24 2.77 39 2.77 22 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 20 2.77 46 2.77 23 2.77 18 2.77 22 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.77 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.080- 43 2.75 45 2.76 32 2.77 47 2.77 28 2.77 27 2.77 19 2.77 25 2.77 23 2.78 3 2.79 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 26 2.77 33 2.77 28 2.77 25 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 26 2.77 27 2.77 17 2.77 30 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 30 2.77 18 2.77 31 2.77 32 2.77 48 2.77 24 2.77 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77 28 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 25 2.77 29 2.77 27 2.77 21 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 49 2.75 22 2.75 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 34 2.78 43 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78 53 2.78 43 2.78 51 2.80 55 2.80 35 0.078 0.328 0.158- 24 2.76 51 2.76 44 2.76 46 2.77 22 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 31 2.77 21 2.77 39 2.77 48 2.77 38 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 45 2.77 39 2.77 41 2.77 37 2.77 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 22 2.77 23 2.77 38 2.77 35 2.77 37 2.77 46 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.76 19 2.77 42 2.77 43 2.77 44 2.77 38 2.77 45 2.79 60 2.80 64 2.81 42 0.580 0.328 0.158- 29 2.75 49 2.76 48 2.76 31 2.76 44 2.76 37 2.77 25 2.77 41 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.78 47 2.78 33 2.78 49 2.78 34 2.78 45 2.78 42 2.78 62 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 35 2.76 29 2.76 42 2.76 48 2.77 36 2.77 41 2.77 18 2.77 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 39 2.76 19 2.76 46 2.76 26 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 47 2.77 24 2.77 48 2.77 39 2.77 23 2.78 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.77 46 2.77 26 2.77 45 2.77 28 2.77 40 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.76 32 2.77 40 2.77 44 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 53 2.79 60 2.79 51 2.79 62 2.83 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80 33 2.82 51 0.160 0.411 0.235- 58 2.76 35 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 68 2.75 47 2.75 54 2.77 63 2.77 43 2.78 34 2.78 62 2.79 49 2.79 55 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 42 2.79 49 2.79 41 2.80 62 2.81 61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.20 61 2.74 64 2.75 63 2.76 41 2.76 45 2.77 53 2.79 43 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.78 41 2.81 38 2.81 36 2.81 65 0.539 0.409 0.332- 69 1.09 71 1.38 66 1.76 73 1.87 66 0.459 0.572 0.304- 69 1.01 65 1.76 62 2.20 67 0.251 0.498 0.327- 70 0.98 68 1.57 68 0.109 0.638 0.326- 70 0.98 67 1.57 53 2.75 69 0.444 0.497 0.318- 66 1.01 65 1.09 70 0.155 0.539 0.317- 67 0.98 68 0.98 71 0.588 0.345 0.374- 65 1.38 72 0.344 0.463 0.400- 73 0.464 0.484 0.390- 65 1.87 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) 0.660796920 0.663024320 0.000890980 0.411037200 0.912980030 0.000685900 0.411060720 0.663124920 0.000976750 0.160925040 0.913000080 0.000988290 0.910898390 0.412973590 0.000997520 0.911176390 0.162826600 0.001204530 0.660983230 0.413022980 0.000983540 0.161040750 0.163098440 0.000913900 0.910940410 0.913035110 0.001163310 0.910690410 0.663092540 0.000836520 0.660843080 0.912997410 0.000893130 0.161044630 0.663035800 0.000892350 0.660998270 0.162889150 0.001060480 0.411209520 0.412845110 0.001009280 0.410976300 0.162827380 0.000986500 0.161016730 0.412817610 0.000879390 0.744331630 0.745982290 0.079849530 0.744476830 0.495796140 0.079946110 0.494628050 0.746045890 0.079918020 0.994468760 0.495865340 0.079745170 0.494603690 0.995923220 0.079963760 0.244870860 0.246043740 0.080058560 0.244689510 0.996150930 0.079713500 0.994809210 0.245990220 0.080111050 0.494786410 0.495681100 0.079940890 0.244564890 0.745831440 0.079859970 0.244612960 0.495727900 0.079625680 0.994517430 0.745812950 0.079834130 0.744590930 0.245851820 0.080081050 0.744302830 0.996124360 0.080102220 0.494674210 0.245874810 0.080078910 0.994645210 0.995669850 0.080296630 0.328349600 0.328333560 0.157393020 0.077669460 0.578720490 0.156812810 0.077846910 0.328461590 0.157665570 0.827622880 0.578456300 0.157416290 0.578080770 0.078944160 0.157910440 0.578116470 0.828761030 0.157687970 0.328133980 0.078756650 0.157694010 0.827648730 0.829592070 0.157487460 0.578788270 0.578269450 0.157490790 0.579566510 0.327886220 0.157562170 0.328485290 0.578844260 0.156812100 0.828817250 0.328008300 0.157699480 0.327340680 0.830406910 0.157105690 0.078018370 0.078887840 0.157796750 0.077903700 0.829243250 0.157715250 0.828209490 0.078804480 0.158002370 0.412260110 0.410062640 0.234608820 0.411989910 0.160382090 0.237095090 0.159963080 0.410729920 0.235486250 0.662263120 0.160850240 0.237197440 0.161341120 0.662898930 0.234785960 0.911022110 0.911996660 0.237184050 0.909015420 0.662824680 0.235497520 0.661124860 0.911887810 0.236988610 0.161516490 0.160868350 0.236962860 0.910956170 0.411511470 0.236987980 0.911753860 0.161253570 0.237182240 0.663744810 0.410844490 0.236226110 0.411641060 0.912310700 0.236936240 0.412051870 0.665126260 0.235056480 0.161492020 0.912589180 0.237062630 0.661590420 0.661587050 0.237080000 0.538767530 0.409233170 0.332089680 0.458647720 0.571904640 0.304076320 0.251415090 0.497982750 0.327183940 0.108519920 0.638038040 0.325723050 0.443973070 0.497401750 0.318394090 0.154981350 0.539159870 0.316960450 0.588167800 0.345171360 0.374279540 0.344378300 0.463367030 0.400258090 0.463777220 0.483997130 0.389738230 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) 0.66079692 0.66302432 0.00089098 0.41103720 0.91298003 0.00068590 0.41106072 0.66312492 0.00097675 0.16092504 0.91300008 0.00098829 0.91089839 0.41297359 0.00099752 0.91117639 0.16282660 0.00120453 0.66098323 0.41302298 0.00098354 0.16104075 0.16309844 0.00091390 0.91094041 0.91303511 0.00116331 0.91069041 0.66309254 0.00083652 0.66084308 0.91299741 0.00089313 0.16104463 0.66303580 0.00089235 0.66099827 0.16288915 0.00106048 0.41120952 0.41284511 0.00100928 0.41097630 0.16282738 0.00098650 0.16101673 0.41281761 0.00087939 0.74433163 0.74598229 0.07984953 0.74447683 0.49579614 0.07994611 0.49462805 0.74604589 0.07991802 0.99446876 0.49586534 0.07974517 0.49460369 0.99592322 0.07996376 0.24487086 0.24604374 0.08005856 0.24468951 0.99615093 0.07971350 0.99480921 0.24599022 0.08011105 0.49478641 0.49568110 0.07994089 0.24456489 0.74583144 0.07985997 0.24461296 0.49572790 0.07962568 0.99451743 0.74581295 0.07983413 0.74459093 0.24585182 0.08008105 0.74430283 0.99612436 0.08010222 0.49467421 0.24587481 0.08007891 0.99464521 0.99566985 0.08029663 0.32834960 0.32833356 0.15739302 0.07766946 0.57872049 0.15681281 0.07784691 0.32846159 0.15766557 0.82762288 0.57845630 0.15741629 0.57808077 0.07894416 0.15791044 0.57811647 0.82876103 0.15768797 0.32813398 0.07875665 0.15769401 0.82764873 0.82959207 0.15748746 0.57878827 0.57826945 0.15749079 0.57956651 0.32788622 0.15756217 0.32848529 0.57884426 0.15681210 0.82881725 0.32800830 0.15769948 0.32734068 0.83040691 0.15710569 0.07801837 0.07888784 0.15779675 0.07790370 0.82924325 0.15771525 0.82820949 0.07880448 0.15800237 0.41226011 0.41006264 0.23460882 0.41198991 0.16038209 0.23709509 0.15996308 0.41072992 0.23548625 0.66226312 0.16085024 0.23719744 0.16134112 0.66289893 0.23478596 0.91102211 0.91199666 0.23718405 0.90901542 0.66282468 0.23549752 0.66112486 0.91188781 0.23698861 0.16151649 0.16086835 0.23696286 0.91095617 0.41151147 0.23698798 0.91175386 0.16125357 0.23718224 0.66374481 0.41084449 0.23622611 0.41164106 0.91231070 0.23693624 0.41205187 0.66512626 0.23505648 0.16149202 0.91258918 0.23706263 0.66159042 0.66158705 0.23708000 0.53876753 0.40923317 0.33208968 0.45864772 0.57190464 0.30407632 0.25141509 0.49798275 0.32718394 0.10851992 0.63803804 0.32572305 0.44397307 0.49740175 0.31839409 0.15498135 0.53915987 0.31696045 0.58816780 0.34517136 0.37427954 0.34437830 0.46336703 0.40025809 0.46377722 0.48399713 0.38973823 position of ions in cartesian coordinates (Angst): 11.00163043 6.36605217 0.02588512 9.61818641 8.76601103 0.01992705 8.23338806 6.36701808 0.02837694 6.84532928 8.76620354 0.02871221 12.38833666 3.96518097 0.02898036 11.00474168 1.56338553 0.03499450 9.61782630 3.96565519 0.02857421 2.68957047 1.56599561 0.02655100 15.16086819 8.76653988 0.03379696 13.77255251 6.36670719 0.02430292 12.38785534 8.76617790 0.02594758 5.46099086 6.36616239 0.02592492 8.23138885 1.56398611 0.03080950 6.84762436 3.96394737 0.02932202 5.45907808 1.56339302 0.02866020 4.07360970 3.96368333 0.02554840 12.38764463 7.16257614 2.31982143 11.00236022 4.76040471 2.32262731 9.61955880 7.16318680 2.32181123 13.77437913 4.76106913 2.31678952 11.00447102 9.56239309 2.32314009 4.07878950 2.36239794 2.32589425 8.23496002 9.56457945 2.31586943 12.39298362 2.36188406 2.32741922 8.23343002 4.75930014 2.32247566 6.84594499 7.16112775 2.32012474 5.46004165 4.75974950 2.31331805 15.16049062 7.16095022 2.31937402 9.61807159 2.36055521 2.32654764 13.77397519 9.56432434 2.32716268 6.84739758 2.36077595 2.32648547 16.54697635 9.55996035 2.33281076 5.46047931 3.15250664 4.57264683 4.06922113 5.55660587 4.55579033 2.68389099 3.15373593 4.58056507 12.38241449 5.55406924 4.57332288 6.84674611 0.75798523 4.58767913 11.00371367 7.95737923 4.58121584 4.07457182 0.75618484 4.58139132 13.77485948 7.96535849 4.57539054 9.62257449 5.55227520 4.57548729 8.24321603 3.14821149 4.57756105 6.85067704 5.55779426 4.55576971 11.00731058 3.14938365 4.58155024 8.23251164 7.97318221 4.56429921 1.30229253 0.75744447 4.58437616 5.46057832 7.96200928 4.58200839 9.61912368 0.75664409 4.59034992 6.84384767 3.93723138 6.81595206 5.45676053 1.53991448 6.88818420 4.05035499 3.94363829 6.84144351 8.23410952 1.54440944 6.89115771 5.46351929 6.36484823 6.82109840 15.15601739 8.75656916 6.89076870 13.75249720 6.36413532 6.84177093 12.38482840 8.75552404 6.88509069 2.68248256 1.54458332 6.88434259 12.38087208 3.95114237 6.88507239 11.00242402 1.54828203 6.89071611 9.63636731 3.94473834 6.86293823 9.62117095 8.75958443 6.88356922 8.25547116 6.38623402 6.82895766 6.84933753 8.76225827 6.88724115 11.00246045 6.35225217 6.88774579 8.24182454 3.92926719 9.64800614 8.25530533 5.49116324 8.83415047 5.54795583 4.78139952 9.50548257 4.74008089 6.12614549 9.46304019 7.67960598 4.77582103 9.25011622 4.70706796 5.17676314 9.20846552 8.43439696 3.31417539 10.87372333 6.38673907 4.44903542 11.62846286 7.82486476 4.64711608 11.32283556 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4627 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4228415E+04 (-0.2538622E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14432.978591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846377 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404762.39158233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05326968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00479003 eigenvalues EBANDS = 2475.35223017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.41515817 eV energy without entropy = 4228.41036815 energy(sigma->0) = 4228.41356150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4331248E+04 (-0.3928271E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14432.978591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846377 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404762.39158233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05326968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00054972 eigenvalues EBANDS = -1855.89115106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.83246336 eV energy without entropy = -102.83301308 energy(sigma->0) = -102.83264660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3230454E+03 (-0.3021556E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14432.978591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846377 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404762.39158233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05326968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01009226 eigenvalues EBANDS = -2178.94610000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.87786977 eV energy without entropy = -425.88796203 energy(sigma->0) = -425.88123385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8630454E+01 (-0.8520511E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14432.978591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846377 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404762.39158233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05326968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01104919 eigenvalues EBANDS = -2187.57751121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50832404 eV energy without entropy = -434.51937323 energy(sigma->0) = -434.51200711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3019245E+00 (-0.3010242E+00) number of electron 674.0000009 magnetization 69.8720084 augmentation part 188.3117767 magnetization 53.6382079 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14432.978591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98451E+01 rms(broyden)= 0.98447E+01 rms(prec ) = 0.99215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846377 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404762.39158233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05326968 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01122530 eigenvalues EBANDS = -2187.87961180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81024852 eV energy without entropy = -434.82147382 energy(sigma->0) = -434.81399029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4709900E+02 (-0.1103249E+02) number of electron 674.0000009 magnetization 67.3573780 augmentation part 199.5076539 magnetization 49.9579130 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.821637 electrons x Angstroem Tr[quadrupol] -14419.701034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019750 eV added-field ion interaction 6.939277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73450E+01 rms(broyden)= 0.73443E+01 rms(prec ) = 0.79100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57181900 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -403923.69606099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.55217705 PAW double counting = 51971.14543898 -50263.10766881 entropy T*S EENTRO = 0.00348794 eigenvalues EBANDS = -2901.06650099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.71124468 eV energy without entropy = -387.71473261 energy(sigma->0) = -387.71240732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.4105002E+03 (-0.4265167E+02) number of electron 674.0000008 magnetization 65.9785522 augmentation part 181.8690177 magnetization 45.4982440 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.542798 electrons x Angstroem Tr[quadrupol] -14437.799229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.252378 eV added-field ion interaction -133.343651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15407E+02 rms(broyden)= 0.15407E+02 rms(prec ) = 0.20461E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5638 0.9961 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1219.05626297 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404736.88795323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.43779285 PAW double counting = 55571.76238768 -53894.25221421 entropy T*S EENTRO = -0.01534887 eigenvalues EBANDS = -2316.19845716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -798.21146682 eV energy without entropy = -798.19611795 energy(sigma->0) = -798.20635053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9912 total energy-change (2. order) : 0.3089329E+03 (-0.9598565E+01) number of electron 674.0000009 magnetization 62.9309593 augmentation part 195.0641500 magnetization 52.0380999 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.110268 electrons x Angstroem Tr[quadrupol] -14438.456410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036063 eV added-field ion interaction 29.252776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88900E+01 rms(broyden)= 0.88896E+01 rms(prec ) = 0.99840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6087 1.3431 0.3270 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.86900571 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404578.94161038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07773456 PAW double counting = 57420.82062594 -55766.13597549 entropy T*S EENTRO = 0.01113299 eigenvalues EBANDS = -2305.86549415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -489.27851767 eV energy without entropy = -489.28965066 energy(sigma->0) = -489.28222867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) : 0.5633961E+02 (-0.6998948E+01) number of electron 674.0000009 magnetization 60.2343101 augmentation part 199.6152484 magnetization 50.0680974 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.110935 electrons x Angstroem Tr[quadrupol] -14417.592789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036107 eV added-field ion interaction -22.641090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64299E+01 rms(broyden)= 0.64297E+01 rms(prec ) = 0.88965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 1.6978 0.6579 0.3380 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.97509639 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -403897.39558372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.13710855 PAW double counting = 60291.37746756 -58668.47859538 entropy T*S EENTRO = 0.00810151 eigenvalues EBANDS = -2853.44856251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.93890445 eV energy without entropy = -432.94700596 energy(sigma->0) = -432.94160495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.6632985E+02 (-0.3195506E+01) number of electron 674.0000009 magnetization 58.0284533 augmentation part 200.1705923 magnetization 41.7443063 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.114904 electrons x Angstroem Tr[quadrupol] -14443.118158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036365 eV added-field ion interaction -29.374927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21807E+01 rms(broyden)= 0.21804E+01 rms(prec ) = 0.22927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 1.9556 0.5961 0.5961 0.3266 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.24100029 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404510.67909169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75575481 PAW double counting = 60783.80952905 -59157.05503294 entropy T*S EENTRO = -0.01476635 eigenvalues EBANDS = -2175.55250636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.60905004 eV energy without entropy = -366.59428369 energy(sigma->0) = -366.60412792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.4491588E+01 (-0.1315268E+01) number of electron 674.0000009 magnetization 56.7560370 augmentation part 201.3159084 magnetization 41.6629499 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.259745 electrons x Angstroem Tr[quadrupol] -14437.130999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001974 eV added-field ion interaction -8.393600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23032E+01 rms(broyden)= 0.23027E+01 rms(prec ) = 0.24617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.0790 0.5327 0.5327 0.1193 0.5425 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25671848 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404351.22096496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.96078249 PAW double counting = 61552.23916867 -59932.77202857 entropy T*S EENTRO = 0.00053891 eigenvalues EBANDS = -2350.45091670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.10063853 eV energy without entropy = -371.10117744 energy(sigma->0) = -371.10081817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.2663394E+00 (-0.3689547E+00) number of electron 674.0000009 magnetization 54.8936268 augmentation part 201.2691254 magnetization 37.4517651 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.266536 electrons x Angstroem Tr[quadrupol] -14437.562263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002078 eV added-field ion interaction 11.794014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18121E+01 rms(broyden)= 0.18120E+01 rms(prec ) = 0.22538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 2.1709 0.6509 0.6509 0.6580 0.1193 0.3130 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.44422840 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404358.07997344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.36404254 PAW double counting = 61796.85895618 -60178.70764684 entropy T*S EENTRO = 0.00211429 eigenvalues EBANDS = -2362.60208344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.83429917 eV energy without entropy = -370.83641346 energy(sigma->0) = -370.83500393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.4378823E+01 (-0.2573537E+00) number of electron 674.0000009 magnetization 53.3201156 augmentation part 200.8916264 magnetization 37.8097941 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.340991 electrons x Angstroem Tr[quadrupol] -14434.239968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003402 eV added-field ion interaction 13.053832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14787E+01 rms(broyden)= 0.14786E+01 rms(prec ) = 0.15876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 2.0778 0.8037 0.8037 0.5478 0.5478 0.1193 0.2811 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.70272245 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404320.55461922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.70743829 PAW double counting = 62055.30316138 -60438.73391682 entropy T*S EENTRO = -0.00939133 eigenvalues EBANDS = -2400.51457967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.21312176 eV energy without entropy = -375.20373043 energy(sigma->0) = -375.20999132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.3911369E+01 (-0.1763326E+00) number of electron 674.0000009 magnetization 52.2228612 augmentation part 200.6892557 magnetization 36.1802104 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.235067 electrons x Angstroem Tr[quadrupol] -14431.952737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction 7.596146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13889E+01 rms(broyden)= 0.13889E+01 rms(prec ) = 0.16206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 1.9322 0.9714 0.9714 0.5479 0.5479 0.1193 0.2712 0.2712 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.24682230 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404295.04324499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23574001 PAW double counting = 61953.46075076 -60334.82023228 entropy T*S EENTRO = -0.00526588 eigenvalues EBANDS = -2424.08512423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.12449115 eV energy without entropy = -379.11922527 energy(sigma->0) = -379.12273585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.2525414E+01 (-0.1083809E+00) number of electron 674.0000009 magnetization 49.7778954 augmentation part 200.5294170 magnetization 33.7339951 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.156043 electrons x Angstroem Tr[quadrupol] -14432.249322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000712 eV added-field ion interaction 3.645772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11330E+01 rms(broyden)= 0.11330E+01 rms(prec ) = 0.13336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.6738 1.3301 1.3301 0.5227 0.5227 0.4911 0.1193 0.3261 0.3261 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.29735181 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404306.88347212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.60716997 PAW double counting = 61752.13765233 -60130.64831287 entropy T*S EENTRO = -0.00274782 eigenvalues EBANDS = -2412.04360978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64990534 eV energy without entropy = -381.64715752 energy(sigma->0) = -381.64898940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.6271583E+01 (-0.2233339E+00) number of electron 674.0000009 magnetization 47.4946087 augmentation part 200.2717818 magnetization 32.4696263 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.311415 electrons x Angstroem Tr[quadrupol] -14432.119494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002837 eV added-field ion interaction 4.488405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01 rms(prec ) = 0.11371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7143 1.8857 1.8857 1.0364 0.5670 0.5670 0.6717 0.1193 0.3177 0.3177 0.2806 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13785996 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404319.34156017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.36394218 PAW double counting = 61709.10192198 -60086.63228329 entropy T*S EENTRO = 0.00021752 eigenvalues EBANDS = -2403.43764972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.92148839 eV energy without entropy = -387.92170591 energy(sigma->0) = -387.92156090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.3377821E+01 (-0.9545561E-01) number of electron 674.0000009 magnetization 46.1566870 augmentation part 200.2194128 magnetization 31.5203694 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.424176 electrons x Angstroem Tr[quadrupol] -14432.083905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005264 eV added-field ion interaction 20.035088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71098E+00 rms(broyden)= 0.71096E+00 rms(prec ) = 0.75419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.9713 1.9713 0.8439 0.8439 0.5934 0.5934 0.4467 0.1193 0.3094 0.2963 0.2963 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.68211709 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404309.31228804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.61438956 PAW double counting = 61748.75588287 -60126.88002242 entropy T*S EENTRO = 0.00002182 eigenvalues EBANDS = -2429.04547293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.29930891 eV energy without entropy = -391.29933073 energy(sigma->0) = -391.29931618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.2132935E+01 (-0.2497045E-01) number of electron 674.0000009 magnetization 44.1609096 augmentation part 200.2608559 magnetization 29.9462594 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.433541 electrons x Angstroem Tr[quadrupol] -14431.799831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005499 eV added-field ion interaction 24.357978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69005E+00 rms(broyden)= 0.69005E+00 rms(prec ) = 0.74119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 2.0563 2.0563 0.8559 0.8559 0.6031 0.6031 0.5626 0.5626 0.1193 0.3167 0.3167 0.2438 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.00477189 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404295.93268415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.92707533 PAW double counting = 61723.70546729 -60101.95292898 entropy T*S EENTRO = -0.00393270 eigenvalues EBANDS = -2447.06607615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.43224433 eV energy without entropy = -393.42831163 energy(sigma->0) = -393.43093343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.2265149E+01 (-0.4123768E-01) number of electron 674.0000009 magnetization 40.1910325 augmentation part 200.3092130 magnetization 26.7212630 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.437188 electrons x Angstroem Tr[quadrupol] -14431.460408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005592 eV added-field ion interaction 27.171735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70155E+00 rms(broyden)= 0.70155E+00 rms(prec ) = 0.76241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 2.5371 1.9705 1.2090 1.2090 0.5681 0.5681 0.6403 0.6403 0.1193 0.3160 0.3160 0.2036 0.2619 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.81843607 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404285.06561239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39047596 PAW double counting = 61683.59363809 -60061.81929106 entropy T*S EENTRO = -0.01129782 eigenvalues EBANDS = -2461.48980572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.69739373 eV energy without entropy = -395.68609590 energy(sigma->0) = -395.69362779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12452 total energy-change (2. order) :-0.3770957E+01 (-0.1297605E+00) number of electron 674.0000009 magnetization 36.5724652 augmentation part 200.3248985 magnetization 24.5387098 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.468147 electrons x Angstroem Tr[quadrupol] -14431.270297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006412 eV added-field ion interaction 27.699063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64914E+00 rms(broyden)= 0.64913E+00 rms(prec ) = 0.69084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7997 3.0715 1.9595 1.3761 1.3761 0.5726 0.5726 0.6462 0.6462 0.1193 0.3524 0.3078 0.3078 0.2685 0.2039 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.34494420 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404280.49388578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.88143624 PAW double counting = 61607.33636846 -59985.22090591 entropy T*S EENTRO = -0.01378031 eigenvalues EBANDS = -2468.18859028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46835023 eV energy without entropy = -399.45456992 energy(sigma->0) = -399.46375679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12169 total energy-change (2. order) :-0.3346186E+01 (-0.9455924E-01) number of electron 674.0000009 magnetization 31.1526759 augmentation part 200.2454051 magnetization 20.2885948 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.467587 electrons x Angstroem Tr[quadrupol] -14431.395092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006396 eV added-field ion interaction 23.480614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49843E+00 rms(broyden)= 0.49843E+00 rms(prec ) = 0.51134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 4.0914 2.1999 1.5496 1.5496 0.5818 0.5818 0.6883 0.6883 0.5249 0.1193 0.3341 0.3126 0.3126 0.2516 0.2054 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.12650974 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404287.84266329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.40621929 PAW double counting = 61531.94438321 -59909.22234466 entropy T*S EENTRO = -0.01440893 eigenvalues EBANDS = -2458.09829504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.81453652 eV energy without entropy = -402.80012759 energy(sigma->0) = -402.80973355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12955 total energy-change (2. order) :-0.5051413E+01 (-0.1688248E+00) number of electron 674.0000009 magnetization 27.0003682 augmentation part 200.0271762 magnetization 18.0716819 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.361822 electrons x Angstroem Tr[quadrupol] -14432.457227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003830 eV added-field ion interaction 17.089897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43146E+00 rms(broyden)= 0.43145E+00 rms(prec ) = 0.44034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 5.1862 2.2492 1.6087 1.6087 0.7248 0.7248 0.5807 0.5807 0.5053 0.5053 0.1193 0.3114 0.3114 0.2987 0.2568 0.2048 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.73835965 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404311.07906047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39013942 PAW double counting = 61394.87481432 -59770.99369589 entropy T*S EENTRO = -0.01654250 eigenvalues EBANDS = -2430.66602724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86594955 eV energy without entropy = -407.84940706 energy(sigma->0) = -407.86043539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.2673707E+01 (-0.8444380E-01) number of electron 674.0000009 magnetization 24.1903840 augmentation part 199.9329067 magnetization 17.0397679 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.246320 electrons x Angstroem Tr[quadrupol] -14433.359371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001775 eV added-field ion interaction 10.164571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45286E+00 rms(broyden)= 0.45285E+00 rms(prec ) = 0.46413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 5.5032 2.2680 1.6384 1.6384 0.7483 0.7483 0.5780 0.5780 0.5398 0.5398 0.1193 0.3095 0.3095 0.3017 0.2606 0.2046 0.2046 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.81508863 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404325.04004286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17698112 PAW double counting = 61315.81243303 -59691.61739873 entropy T*S EENTRO = -0.02713926 eigenvalues EBANDS = -2410.54564171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53965662 eV energy without entropy = -410.51251736 energy(sigma->0) = -410.53061020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.1168048E+01 (-0.3406327E-01) number of electron 674.0000009 magnetization 23.9880142 augmentation part 199.9128986 magnetization 18.2570929 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.134736 electrons x Angstroem Tr[quadrupol] -14434.223268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction 4.353952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48783E+00 rms(broyden)= 0.48783E+00 rms(prec ) = 0.50035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 5.4186 2.2415 1.6195 1.6195 0.7582 0.7582 0.5785 0.5785 0.5549 0.5549 0.2912 0.1193 0.3102 0.3102 0.3106 0.2585 0.2239 0.2001 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00571385 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404334.22470944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15418694 PAW double counting = 61280.56021693 -59656.49988671 entropy T*S EENTRO = -0.03066049 eigenvalues EBANDS = -2395.55862917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.70770495 eV energy without entropy = -411.67704446 energy(sigma->0) = -411.69748479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.3483037E-01 (-0.1872402E-02) number of electron 674.0000009 magnetization 25.6375282 augmentation part 199.9111345 magnetization 20.0131233 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.127066 electrons x Angstroem Tr[quadrupol] -14434.299031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 4.106122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48170E+00 rms(broyden)= 0.48170E+00 rms(prec ) = 0.49303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 5.3446 2.1704 1.5981 1.5981 1.0392 0.7829 0.7829 0.5776 0.5776 0.5828 0.5828 0.1193 0.3101 0.3101 0.3171 0.2705 0.2495 0.2061 0.2013 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75794212 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404335.16349841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12366236 PAW double counting = 61277.78686318 -59653.73415960 entropy T*S EENTRO = -0.03064628 eigenvalues EBANDS = -2394.36876184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74253532 eV energy without entropy = -411.71188904 energy(sigma->0) = -411.73231989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) : 0.5384832E+00 (-0.5625590E-02) number of electron 674.0000009 magnetization 28.5224213 augmentation part 199.9436655 magnetization 21.8899025 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.181356 electrons x Angstroem Tr[quadrupol] -14433.639384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction 5.860477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45368E+00 rms(broyden)= 0.45367E+00 rms(prec ) = 0.46888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 5.5296 2.5189 2.1210 1.5822 1.5822 0.8654 0.8654 0.5755 0.5755 0.6085 0.6085 0.4655 0.1193 0.3126 0.3126 0.3230 0.2600 0.2549 0.2052 0.2015 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51180707 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404327.13875244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63826595 PAW double counting = 61313.50312745 -59689.59465470 entropy T*S EENTRO = -0.03007015 eigenvalues EBANDS = -2403.97983846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20405214 eV energy without entropy = -411.17398199 energy(sigma->0) = -411.19402876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12753 total energy-change (2. order) : 0.4807213E+00 (-0.1493089E-01) number of electron 674.0000009 magnetization 32.0963553 augmentation part 199.9882331 magnetization 23.6941364 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.236183 electrons x Angstroem Tr[quadrupol] -14432.830838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001632 eV added-field ion interaction 6.927515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42316E+00 rms(broyden)= 0.42315E+00 rms(prec ) = 0.43460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 5.9644 4.2663 2.1689 1.5900 1.5900 0.9416 0.9416 0.5767 0.5767 0.6416 0.6416 0.5549 0.1193 0.3620 0.3122 0.3122 0.3103 0.2566 0.2532 0.2054 0.2014 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57817512 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404318.25839808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26757952 PAW double counting = 61370.42140632 -59746.73268474 entropy T*S EENTRO = -0.01469836 eigenvalues EBANDS = -2413.87077374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72333081 eV energy without entropy = -410.70863245 energy(sigma->0) = -410.71843136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13926 total energy-change (2. order) :-0.1007579E+00 (-0.2115319E-01) number of electron 674.0000009 magnetization 33.6327105 augmentation part 199.9771733 magnetization 23.8539537 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.243903 electrons x Angstroem Tr[quadrupol] -14432.568773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001740 eV added-field ion interaction 7.153951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55959E+00 rms(broyden)= 0.55958E+00 rms(prec ) = 0.57068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 5.8570 4.9186 2.1771 1.5885 1.5885 0.9485 0.9485 0.5768 0.5768 0.6382 0.6382 0.5408 0.1193 0.3779 0.3121 0.3121 0.3105 0.2587 0.2535 0.2054 0.2015 0.1644 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80450343 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404320.39676909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68819840 PAW double counting = 61392.37101902 -59768.48837146 entropy T*S EENTRO = -0.01034402 eigenvalues EBANDS = -2412.67838819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82408875 eV energy without entropy = -410.81374473 energy(sigma->0) = -410.82064075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) : 0.2150098E+00 (-0.1942073E-02) number of electron 674.0000009 magnetization 25.0363067 augmentation part 199.9790868 magnetization 14.9205089 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.274583 electrons x Angstroem Tr[quadrupol] -14432.170656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction 8.053827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61570E+00 rms(broyden)= 0.61569E+00 rms(prec ) = 0.62636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 7.3217 2.2007 1.5509 1.5509 1.6753 1.6753 0.9352 0.9352 0.5772 0.5772 0.6634 0.6634 0.5733 0.4685 0.1193 0.3136 0.3136 0.3246 0.3023 0.2546 0.2451 0.2053 0.2013 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70391412 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404316.60275166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00308792 PAW double counting = 61409.97890324 -59786.09401334 entropy T*S EENTRO = -0.00643045 eigenvalues EBANDS = -2417.47785188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60907891 eV energy without entropy = -410.60264845 energy(sigma->0) = -410.60693542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15534 total energy-change (2. order) :-0.1331106E+01 (-0.6458397E-01) number of electron 674.0000009 magnetization 18.5868935 augmentation part 199.9554938 magnetization 11.1378798 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.032155 electrons x Angstroem Tr[quadrupol] -14435.002697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.847196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51896E+00 rms(broyden)= 0.51894E+00 rms(prec ) = 0.53714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 11.1113 1.7685 1.7685 2.2234 1.8541 1.8541 0.9867 0.9867 0.5771 0.5771 0.6975 0.6975 0.5739 0.5739 0.1193 0.3136 0.3136 0.3377 0.3104 0.2556 0.2481 0.2014 0.2053 0.2126 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49945809 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404346.88797427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32845854 PAW double counting = 61311.38855837 -59687.52414763 entropy T*S EENTRO = -0.01874983 eigenvalues EBANDS = -2379.61185096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94018453 eV energy without entropy = -411.92143470 energy(sigma->0) = -411.93393459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15372 total energy-change (2. order) :-0.7938916E+00 (-0.4452261E-01) number of electron 674.0000009 magnetization 14.0517887 augmentation part 199.9004897 magnetization 9.5645030 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.155706 electrons x Angstroem Tr[quadrupol] -14437.332962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000709 eV added-field ion interaction -9.677294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58556E+00 rms(broyden)= 0.58554E+00 rms(prec ) = 0.59923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 13.9536 2.1630 1.9550 1.9550 1.8435 1.8435 1.0211 1.0211 0.6905 0.6905 0.5766 0.5766 0.5564 0.5564 0.1193 0.3673 0.3673 0.3120 0.3120 0.3076 0.2552 0.2477 0.2053 0.2014 0.1643 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97428893 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404374.56996216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39099326 PAW double counting = 61261.14233884 -59637.53221404 entropy T*S EENTRO = -0.02865541 eigenvalues EBANDS = -2340.99692869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73407613 eV energy without entropy = -412.70542072 energy(sigma->0) = -412.72452433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13589 total energy-change (2. order) :-0.1008919E+01 (-0.1653249E-01) number of electron 674.0000009 magnetization 8.1687762 augmentation part 199.8739289 magnetization 5.5912895 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.310148 electrons x Angstroem Tr[quadrupol] -14438.979033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002814 eV added-field ion interaction -10.947723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55318E+00 rms(broyden)= 0.55317E+00 rms(prec ) = 0.55903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 16.8601 2.0934 2.0343 2.0343 1.7925 1.7925 1.0219 1.0219 0.7031 0.7031 0.5753 0.5753 0.5966 0.5966 0.5316 0.1193 0.3873 0.3121 0.3121 0.3176 0.2812 0.2544 0.2475 0.2053 0.2014 0.1641 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70175585 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404385.78943140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24451945 PAW double counting = 61254.38282005 -59631.17069504 entropy T*S EENTRO = -0.00987423 eigenvalues EBANDS = -2327.98815318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74299535 eV energy without entropy = -413.73312112 energy(sigma->0) = -413.73970394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13028 total energy-change (2. order) :-0.6841020E+00 (-0.1204863E-01) number of electron 674.0000009 magnetization 6.4916346 augmentation part 199.9202088 magnetization 5.3492841 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.370497 electrons x Angstroem Tr[quadrupol] -14439.812989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004016 eV added-field ion interaction -23.026781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39208E+00 rms(broyden)= 0.39207E+00 rms(prec ) = 0.40211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 17.4556 2.0752 2.0520 2.0520 1.7763 1.7763 0.9794 0.9794 0.7251 0.7251 0.5748 0.5748 0.5645 0.5645 0.5299 0.4388 0.1193 0.3122 0.3122 0.3170 0.2557 0.2557 0.2595 0.2481 0.2053 0.2013 0.1644 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.62149592 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404390.09911520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41071257 PAW double counting = 61227.09542249 -59604.21270147 entropy T*S EENTRO = 0.01637193 eigenvalues EBANDS = -2311.14534676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42709738 eV energy without entropy = -414.44346931 energy(sigma->0) = -414.43255469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.2415483E+00 (-0.1586153E-02) number of electron 674.0000009 magnetization 5.9176061 augmentation part 199.9430391 magnetization 4.9192029 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.374776 electrons x Angstroem Tr[quadrupol] -14439.736431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004109 eV added-field ion interaction -27.765517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30440E+00 rms(broyden)= 0.30440E+00 rms(prec ) = 0.31351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 17.9481 2.0994 2.0994 2.0664 1.7863 1.7863 0.9319 0.9319 0.7168 0.7168 0.5949 0.5949 0.5759 0.5759 0.5683 0.5302 0.5302 0.1193 0.3637 0.3120 0.3120 0.3151 0.2766 0.2551 0.2471 0.2053 0.2014 0.1642 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.88266686 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404386.90407789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09681328 PAW double counting = 61223.86090412 -59601.14407606 entropy T*S EENTRO = 0.01619222 eigenvalues EBANDS = -2309.36313139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66864570 eV energy without entropy = -414.68483792 energy(sigma->0) = -414.67404311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.8292440E-01 (-0.8597985E-03) number of electron 674.0000009 magnetization 4.8904894 augmentation part 199.9650535 magnetization 3.9579873 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.369102 electrons x Angstroem Tr[quadrupol] -14439.512952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003986 eV added-field ion interaction -29.547701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26600E+00 rms(broyden)= 0.26600E+00 rms(prec ) = 0.27360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 20.0740 2.3347 2.3347 1.9526 1.6814 1.6814 1.0730 1.0730 0.9624 0.9624 0.7251 0.7251 0.5765 0.5765 0.5971 0.5971 0.5953 0.1193 0.3595 0.3124 0.3124 0.3183 0.2910 0.2546 0.2478 0.2384 0.2053 0.2014 0.1642 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.10060557 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404380.19402324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96741712 PAW double counting = 61229.12230564 -59606.55151573 entropy T*S EENTRO = 0.01347803 eigenvalues EBANDS = -2314.09590064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75157010 eV energy without entropy = -414.76504813 energy(sigma->0) = -414.75606278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.2332604E+00 (-0.2128421E-02) number of electron 674.0000009 magnetization 3.9358639 augmentation part 200.0079016 magnetization 3.1498684 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.401356 electrons x Angstroem Tr[quadrupol] -14439.857599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004713 eV added-field ion interaction -17.759717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23336E+00 rms(broyden)= 0.23336E+00 rms(prec ) = 0.25113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 21.6218 2.5085 2.5085 1.7420 1.6281 1.6281 1.2264 1.2264 1.0495 1.0495 0.7132 0.7132 0.5764 0.5764 0.6116 0.6116 0.5856 0.1193 0.3770 0.3125 0.3125 0.3222 0.3141 0.2737 0.2553 0.2474 0.2053 0.2014 0.1642 0.1819 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.88786298 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404363.26122363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65242497 PAW double counting = 61247.14430656 -59624.93055755 entropy T*S EENTRO = 0.00821697 eigenvalues EBANDS = -2342.37192391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98483046 eV energy without entropy = -414.99304743 energy(sigma->0) = -414.98756945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.1116132E+00 (-0.1556837E-02) number of electron 674.0000009 magnetization 3.4222043 augmentation part 200.0479676 magnetization 2.8095915 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.351648 electrons x Angstroem Tr[quadrupol] -14439.366126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003618 eV added-field ion interaction -20.806148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18006E+00 rms(broyden)= 0.18006E+00 rms(prec ) = 0.19418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 21.8753 2.5897 2.5897 1.9327 1.9327 1.2188 1.2188 1.3081 1.1458 1.1458 0.7141 0.7141 0.5766 0.5766 0.6369 0.6369 0.5374 0.5374 0.1193 0.3612 0.3119 0.3119 0.3243 0.2940 0.2647 0.2544 0.2473 0.2053 0.2014 0.1642 0.1822 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.84252688 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404348.01519197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43981428 PAW double counting = 61263.82868663 -59641.93590197 entropy T*S EENTRO = 0.00473830 eigenvalues EBANDS = -2354.14717896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09644366 eV energy without entropy = -415.10118196 energy(sigma->0) = -415.09802309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.1298373E+00 (-0.1222568E-02) number of electron 674.0000009 magnetization 3.0189586 augmentation part 200.0841988 magnetization 2.5145273 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.300827 electrons x Angstroem Tr[quadrupol] -14438.850887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002648 eV added-field ion interaction -19.594318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13563E+00 rms(broyden)= 0.13563E+00 rms(prec ) = 0.14768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 22.2497 2.7528 2.7528 1.9523 1.9523 1.2521 1.2521 1.2514 1.1610 1.1610 0.7346 0.7346 0.6917 0.6917 0.5770 0.5770 0.5465 0.5465 0.4767 0.1193 0.3522 0.3120 0.3120 0.3214 0.2930 0.2585 0.2544 0.2479 0.2053 0.2014 0.1642 0.1821 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.05532715 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404330.96703747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18329897 PAW double counting = 61285.56991133 -59664.04040734 entropy T*S EENTRO = 0.00289385 eigenvalues EBANDS = -2371.91633064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22628100 eV energy without entropy = -415.22917485 energy(sigma->0) = -415.22724562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.1739261E+00 (-0.9528696E-03) number of electron 674.0000009 magnetization 2.3387243 augmentation part 200.1075511 magnetization 1.9151640 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.268256 electrons x Angstroem Tr[quadrupol] -14438.312921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002105 eV added-field ion interaction -17.472768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10409E+00 rms(broyden)= 0.10409E+00 rms(prec ) = 0.10745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 23.0178 2.8391 2.8391 1.8787 1.8787 1.5784 1.2964 1.2964 1.1055 1.1055 0.7868 0.7868 0.7384 0.7384 0.5769 0.5769 0.5725 0.5725 0.4917 0.1193 0.3594 0.3357 0.3123 0.3123 0.3013 0.2935 0.2550 0.2550 0.2473 0.2053 0.2014 0.1642 0.1821 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17741934 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404313.16170530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90526564 PAW double counting = 61293.89214529 -59672.53574616 entropy T*S EENTRO = 0.00132248 eigenvalues EBANDS = -2391.56497149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40020705 eV energy without entropy = -415.40152953 energy(sigma->0) = -415.40064788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.1670715E+00 (-0.6810596E-03) number of electron 674.0000009 magnetization 1.8411452 augmentation part 200.1239393 magnetization 1.5402323 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.234972 electrons x Angstroem Tr[quadrupol] -14437.746608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001615 eV added-field ion interaction -14.603799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78595E-01 rms(broyden)= 0.78593E-01 rms(prec ) = 0.81166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 23.4137 2.9903 2.9903 1.9029 1.7621 1.7621 1.3265 1.3265 1.0385 1.0385 0.8482 0.8482 0.7432 0.7432 0.5768 0.5768 0.5680 0.5680 0.5241 0.5241 0.1193 0.3653 0.3122 0.3122 0.3236 0.3012 0.2780 0.2542 0.2496 0.2496 0.2053 0.2014 0.1642 0.1821 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.04687843 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404292.97946198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65121596 PAW double counting = 61285.54438562 -59664.16077007 entropy T*S EENTRO = -0.00025646 eigenvalues EBANDS = -2414.55533318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56727853 eV energy without entropy = -415.56702207 energy(sigma->0) = -415.56719304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8554080E-01 (-0.4759427E-03) number of electron 674.0000009 magnetization 1.1773563 augmentation part 200.1339847 magnetization 0.9665726 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.206043 electrons x Angstroem Tr[quadrupol] -14437.327034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001242 eV added-field ion interaction -12.191039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71469E-01 rms(broyden)= 0.71468E-01 rms(prec ) = 0.78090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 23.6598 3.2902 3.2902 2.1769 1.6714 1.6714 1.3487 1.3487 1.0464 1.0464 0.7971 0.7971 0.5768 0.5768 0.7277 0.7277 0.7049 0.7049 0.6523 0.5387 0.1193 0.3722 0.3123 0.3123 0.3352 0.3109 0.2918 0.2565 0.2544 0.2483 0.2053 0.2014 0.2235 0.1642 0.1821 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.46001103 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404278.56960762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51843431 PAW double counting = 61279.53080935 -59658.10118335 entropy T*S EENTRO = -0.00089861 eigenvalues EBANDS = -2431.37644759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65281933 eV energy without entropy = -415.65192072 energy(sigma->0) = -415.65251979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12093 total energy-change (2. order) :-0.8723270E-01 (-0.1134856E-02) number of electron 674.0000009 magnetization 0.5918003 augmentation part 200.1534011 magnetization 0.5113939 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.146563 electrons x Angstroem Tr[quadrupol] -14436.386044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000628 eV added-field ion interaction -8.234498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69974E-01 rms(broyden)= 0.69971E-01 rms(prec ) = 0.80618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 23.8181 3.5387 3.5387 2.3421 1.6354 1.6354 1.3494 1.3494 1.1710 1.1710 1.0747 0.7703 0.7703 0.7157 0.7157 0.5768 0.5768 0.5814 0.5814 0.5524 0.4201 0.1193 0.3593 0.3123 0.3123 0.3203 0.2992 0.2754 0.2554 0.2490 0.2490 0.2053 0.2014 0.1642 0.1821 0.1718 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41716643 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404250.68799401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34335564 PAW double counting = 61280.21817614 -59658.80364757 entropy T*S EENTRO = -0.00126559 eigenvalues EBANDS = -2463.11190623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74005204 eV energy without entropy = -415.73878645 energy(sigma->0) = -415.73963017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12377 total energy-change (2. order) :-0.8026877E-01 (-0.1310864E-02) number of electron 674.0000009 magnetization 0.2253137 augmentation part 200.1729206 magnetization 0.2530768 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081001 electrons x Angstroem Tr[quadrupol] -14435.227383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -4.067581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42938E-01 rms(broyden)= 0.42933E-01 rms(prec ) = 0.47868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 24.1542 4.5720 2.9135 2.9135 1.3359 1.3359 1.4787 1.4787 1.3873 1.3785 1.3785 0.7679 0.7679 0.7574 0.7574 0.5768 0.5768 0.6934 0.5907 0.5907 0.4952 0.1193 0.3825 0.3415 0.3124 0.3124 0.3160 0.2940 0.2671 0.2549 0.2469 0.2469 0.2053 0.2014 0.1821 0.1642 0.1719 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58451933 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404218.59481359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16133771 PAW double counting = 61286.97485415 -59665.61586040 entropy T*S EENTRO = -0.00154787 eigenvalues EBANDS = -2499.21487329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82032081 eV energy without entropy = -415.81877294 energy(sigma->0) = -415.81980485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12362 total energy-change (2. order) :-0.1261973E+00 (-0.1428929E-02) number of electron 674.0000009 magnetization 0.1456362 augmentation part 200.1883883 magnetization 0.2139996 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.016508 electrons x Angstroem Tr[quadrupol] -14433.791430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.730473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44884E-01 rms(broyden)= 0.44880E-01 rms(prec ) = 0.47742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 24.2823 5.6759 2.8400 2.8400 1.7022 1.5320 1.5320 1.3358 1.3358 1.2377 1.2377 0.7726 0.7726 0.8016 0.8016 0.5768 0.5768 0.6934 0.6068 0.6068 0.4765 0.4765 0.1193 0.3742 0.3123 0.3123 0.3393 0.3153 0.2938 0.2664 0.2548 0.2467 0.2467 0.2053 0.2014 0.1821 0.1642 0.1719 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92181181 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404183.77472714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94595805 PAW double counting = 61298.89384988 -59677.57710612 entropy T*S EENTRO = -0.00144998 eigenvalues EBANDS = -2537.24091780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94651816 eV energy without entropy = -415.94506818 energy(sigma->0) = -415.94603483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.4368815E-01 (-0.5717298E-03) number of electron 674.0000009 magnetization 0.1218498 augmentation part 200.1940559 magnetization 0.1703280 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.015256 electrons x Angstroem Tr[quadrupol] -14432.971873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.629558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40782E-01 rms(broyden)= 0.40781E-01 rms(prec ) = 0.44074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 24.3924 6.9652 2.9453 2.9453 2.0230 1.5481 1.5481 1.3373 1.3373 1.2235 1.2235 0.9062 0.9062 0.7686 0.7686 0.5768 0.5768 0.6747 0.6747 0.5804 0.5804 0.5305 0.1193 0.3928 0.3522 0.3123 0.3123 0.3244 0.3120 0.2931 0.2640 0.2549 0.2466 0.2466 0.2053 0.2014 0.1821 0.1642 0.1719 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28184385 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404166.11347964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86680227 PAW double counting = 61305.26480000 -59683.95661391 entropy T*S EENTRO = -0.00140704 eigenvalues EBANDS = -2556.21821500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99020631 eV energy without entropy = -415.98879927 energy(sigma->0) = -415.98973729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.6638081E-01 (-0.5771961E-03) number of electron 674.0000009 magnetization 0.0456296 augmentation part 200.1962918 magnetization 0.0599741 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033835 electrons x Angstroem Tr[quadrupol] -14432.342714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.093357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35805E-01 rms(broyden)= 0.35805E-01 rms(prec ) = 0.38558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 24.5480 8.5046 3.0401 3.0401 2.1780 1.5289 1.5289 1.3382 1.3382 1.2800 1.2800 0.9716 0.9716 0.7652 0.7652 0.5768 0.5768 0.6871 0.6871 0.5977 0.5977 0.5017 0.5017 0.1193 0.3779 0.3450 0.3123 0.3123 0.3192 0.2961 0.2782 0.2637 0.2549 0.2462 0.2462 0.2053 0.2014 0.1821 0.1642 0.1719 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74561595 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404154.37858858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78784506 PAW double counting = 61308.70973883 -59687.40568678 entropy T*S EENTRO = -0.00154144 eigenvalues EBANDS = -2568.40003331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05658712 eV energy without entropy = -416.05504567 energy(sigma->0) = -416.05607330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.6506738E-01 (-0.2467790E-03) number of electron 674.0000009 magnetization -0.0661693 augmentation part 200.1950466 magnetization -0.0578813 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.034988 electrons x Angstroem Tr[quadrupol] -14432.040935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.026243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29826E-01 rms(broyden)= 0.29826E-01 rms(prec ) = 0.32378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 24.6080 9.8894 3.1162 3.1162 2.1845 1.3389 1.3389 1.4885 1.4885 1.3176 1.3176 1.0700 1.0700 0.7671 0.7671 0.5768 0.5768 0.6980 0.6980 0.6097 0.6097 0.6119 0.5187 0.1193 0.3964 0.3621 0.3123 0.3123 0.3321 0.3138 0.2934 0.2053 0.2014 0.2679 0.2536 0.2507 0.2463 0.2463 0.1821 0.1642 0.1719 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67849935 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404149.66679205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72379455 PAW double counting = 61308.92480986 -59687.62164462 entropy T*S EENTRO = -0.00147499 eigenvalues EBANDS = -2573.04490975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12165449 eV energy without entropy = -416.12017951 energy(sigma->0) = -416.12116283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.4629898E-01 (-0.9934333E-04) number of electron 674.0000009 magnetization -0.0761929 augmentation part 200.1906541 magnetization -0.0471769 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.022599 electrons x Angstroem Tr[quadrupol] -14431.999622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.662850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23307E-01 rms(broyden)= 0.23307E-01 rms(prec ) = 0.25666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 24.4944 10.2121 3.1925 3.1925 2.1301 1.3380 1.3380 1.4936 1.4936 1.3265 1.3265 1.0275 1.0275 0.7770 0.7770 0.8057 0.8057 0.5768 0.5768 0.6650 0.6650 0.5589 0.5589 0.5124 0.1193 0.3966 0.3556 0.3123 0.3123 0.3252 0.3127 0.2947 0.2053 0.2014 0.2667 0.2549 0.2487 0.2469 0.2446 0.1821 0.1642 0.1719 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31512794 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404150.36882360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69211397 PAW double counting = 61306.34148391 -59685.02502718 entropy T*S EENTRO = -0.00139263 eigenvalues EBANDS = -2572.00749904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16795347 eV energy without entropy = -416.16656084 energy(sigma->0) = -416.16748926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.1136853E-01 (-0.3784878E-04) number of electron 674.0000009 magnetization -0.0998426 augmentation part 200.1859142 magnetization -0.0664602 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.010491 electrons x Angstroem Tr[quadrupol] -14432.080928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.307702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17296E-01 rms(broyden)= 0.17296E-01 rms(prec ) = 0.19027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 24.3967 10.5761 3.2943 3.2943 2.0969 1.3370 1.3370 1.5073 1.5073 1.3476 1.2627 1.2627 1.0651 1.0651 0.8715 0.7805 0.7805 0.6894 0.6894 0.5768 0.5768 0.5709 0.5709 0.4817 0.4503 0.1193 0.3685 0.3123 0.3123 0.3434 0.3294 0.3101 0.2942 0.2053 0.2014 0.2662 0.2548 0.2473 0.2473 0.2440 0.1821 0.1642 0.1719 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95999127 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404153.35406556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69735466 PAW double counting = 61303.90941577 -59682.56844974 entropy T*S EENTRO = -0.00130119 eigenvalues EBANDS = -2568.70833036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17932200 eV energy without entropy = -416.17802081 energy(sigma->0) = -416.17888827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.1748052E-01 (-0.5327216E-04) number of electron 674.0000009 magnetization -0.1539681 augmentation part 200.1787094 magnetization -0.1150495 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.009122 electrons x Angstroem Tr[quadrupol] -14432.237809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.294765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11578E-01 rms(broyden)= 0.11577E-01 rms(prec ) = 0.12631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 24.5837 9.9621 2.7200 2.7200 1.4143 1.4143 1.3708 1.3708 1.5603 1.5603 1.1551 1.1551 0.7849 0.7849 0.8432 0.6866 0.6866 0.6394 0.5990 0.5990 0.4528 0.1333 0.3654 0.3654 0.3338 0.3059 0.3059 0.2966 0.2966 0.1640 0.1683 0.1753 0.1836 0.2025 0.2025 0.2657 0.2539 0.2470 0.2470 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35752535 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404158.61480603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70394934 PAW double counting = 61300.92999998 -59679.56370222 entropy T*S EENTRO = -0.00126558 eigenvalues EBANDS = -2562.89456651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19680252 eV energy without entropy = -416.19553695 energy(sigma->0) = -416.19638067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.1203941E-01 (-0.6151657E-04) number of electron 674.0000009 magnetization -0.1078861 augmentation part 200.1709911 magnetization -0.0614749 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.037642 electrons x Angstroem Tr[quadrupol] -14432.494902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.441001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10370E-01 rms(broyden)= 0.10367E-01 rms(prec ) = 0.11483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 24.4287 10.7935 2.8829 2.6470 1.4136 1.4136 1.7248 1.7248 1.3551 1.3551 1.1647 1.1647 1.0731 0.7748 0.7748 0.7156 0.6784 0.6784 0.5907 0.5907 0.5011 0.1360 0.3936 0.3743 0.3576 0.1640 0.1684 0.1758 0.1837 0.2022 0.2022 0.3285 0.3092 0.2989 0.2989 0.2809 0.2654 0.2539 0.2469 0.2469 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21125037 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404166.47351850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71975717 PAW double counting = 61296.72340506 -59675.33407177 entropy T*S EENTRO = -0.00125385 eigenvalues EBANDS = -2553.94047355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20884193 eV energy without entropy = -416.20758808 energy(sigma->0) = -416.20842398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.1534543E-01 (-0.2225864E-04) number of electron 674.0000009 magnetization -0.0732037 augmentation part 200.1675031 magnetization -0.0381652 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.044784 electrons x Angstroem Tr[quadrupol] -14432.523473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.848032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71104E-02 rms(broyden)= 0.71096E-02 rms(prec ) = 0.83323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 24.3829 11.5386 3.1027 2.6305 1.9244 1.9244 1.4129 1.4129 1.3510 1.3510 1.2359 1.2359 0.9181 0.9181 0.7744 0.7744 0.6805 0.6805 0.5856 0.5856 0.5989 0.4493 0.1366 0.3666 0.3666 0.3392 0.1640 0.1684 0.1759 0.1838 0.2022 0.2022 0.3197 0.3094 0.2986 0.2986 0.2692 0.2623 0.2539 0.2469 0.2469 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80420218 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404168.33381501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71463805 PAW double counting = 61296.67885203 -59675.28384655 entropy T*S EENTRO = -0.00135869 eigenvalues EBANDS = -2551.68892252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22418736 eV energy without entropy = -416.22282867 energy(sigma->0) = -416.22373447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9563 total energy-change (2. order) :-0.5548539E-02 (-0.1103514E-04) number of electron 674.0000009 magnetization -0.0750295 augmentation part 200.1662974 magnetization -0.0485988 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.049971 electrons x Angstroem Tr[quadrupol] -14432.557352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.062072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49513E-02 rms(broyden)= 0.49509E-02 rms(prec ) = 0.56538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 24.4373 11.7049 3.2584 2.6083 1.9223 1.9223 1.4133 1.4133 1.3887 1.3887 1.2413 1.2413 0.9548 0.9548 0.7799 0.7799 0.6807 0.6807 0.6115 0.5906 0.5906 0.4777 0.1324 0.4069 0.3733 0.3590 0.1640 0.1684 0.1753 0.1835 0.2022 0.2022 0.3315 0.3172 0.3002 0.3002 0.2930 0.2661 0.2545 0.2545 0.2470 0.2470 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59014775 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404169.62126430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71433829 PAW double counting = 61296.41768381 -59675.02053053 entropy T*S EENTRO = -0.00137402 eigenvalues EBANDS = -2550.19480005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22973590 eV energy without entropy = -416.22836188 energy(sigma->0) = -416.22927789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8037 total energy-change (2. order) :-0.1954366E-02 (-0.3564550E-05) number of electron 674.0000009 magnetization -0.0761975 augmentation part 200.1668170 magnetization -0.0513614 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.053448 electrons x Angstroem Tr[quadrupol] -14432.580796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -2.365032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43945E-02 rms(broyden)= 0.43943E-02 rms(prec ) = 0.48110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 24.4638 11.8281 3.6225 2.6108 2.0109 1.4944 1.4944 1.7107 1.3433 1.3433 1.3141 1.3141 1.0955 0.8984 0.8984 0.7931 0.7931 0.6794 0.6794 0.6290 0.5843 0.5843 0.4849 0.1326 0.3795 0.3632 0.3632 0.1639 0.1684 0.1753 0.1835 0.2022 0.2022 0.3311 0.3046 0.3046 0.2971 0.2971 0.2658 0.2538 0.2429 0.2467 0.2467 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28717651 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404170.40367194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71341134 PAW double counting = 61295.79127978 -59674.39445336 entropy T*S EENTRO = -0.00137080 eigenvalues EBANDS = -2549.11012495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23169027 eV energy without entropy = -416.23031947 energy(sigma->0) = -416.23123333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7491 total energy-change (2. order) :-0.1362239E-02 (-0.2762076E-05) number of electron 674.0000009 magnetization -0.0399362 augmentation part 200.1675647 magnetization -0.0176205 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.058281 electrons x Angstroem Tr[quadrupol] -14432.628161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.578910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45980E-02 rms(broyden)= 0.45978E-02 rms(prec ) = 0.52434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 14.4445 9.3483 3.4613 2.6399 2.0238 1.5841 1.5841 1.2227 1.2227 1.1558 1.1558 1.0553 1.0553 0.7452 0.7452 0.6813 0.6291 0.5491 0.5491 0.5498 0.4024 0.1359 0.3660 0.3550 0.1619 0.1687 0.1770 0.1841 0.2016 0.3332 0.3244 0.3179 0.2956 0.2932 0.2660 0.2402 0.2470 0.2470 0.2480 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07328316 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404171.53375548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71285425 PAW double counting = 61295.09791078 -59673.70157608 entropy T*S EENTRO = -0.00138478 eigenvalues EBANDS = -2547.76644751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23305250 eV energy without entropy = -416.23166773 energy(sigma->0) = -416.23259091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6868 total energy-change (2. order) :-0.5310451E-04 (-0.1900513E-05) number of electron 674.0000009 magnetization -0.0175670 augmentation part 200.1683850 magnetization -0.0032904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.060342 electrons x Angstroem Tr[quadrupol] -14432.645904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -2.850153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29601E-02 rms(broyden)= 0.29599E-02 rms(prec ) = 0.36242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 14.2564 10.2062 3.7246 2.6334 2.0860 1.6340 1.6340 1.1800 1.1800 1.2461 1.2461 1.1067 1.1067 0.7449 0.7449 0.6895 0.6895 0.6004 0.5575 0.5575 0.4618 0.1254 0.3854 0.3612 0.3612 0.1621 0.1686 0.1750 0.1831 0.2021 0.3407 0.3234 0.3095 0.2972 0.2848 0.2362 0.2661 0.2469 0.2469 0.2504 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80203266 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404172.19688687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71449941 PAW double counting = 61295.09919136 -59673.70317817 entropy T*S EENTRO = -0.00137328 eigenvalues EBANDS = -2546.83345387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23310561 eV energy without entropy = -416.23173233 energy(sigma->0) = -416.23264785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6924 total energy-change (2. order) :-0.7505066E-03 (-0.1565782E-05) number of electron 674.0000009 magnetization -0.0160116 augmentation part 200.1674499 magnetization -0.0078671 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.064059 electrons x Angstroem Tr[quadrupol] -14432.590224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -4.745834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27546E-02 rms(broyden)= 0.27543E-02 rms(prec ) = 0.38653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 14.3185 10.2900 3.9552 2.6158 2.0770 1.7391 1.7391 1.1529 1.1529 1.1778 1.1778 1.1834 1.1834 0.9725 0.7602 0.7602 0.6802 0.6314 0.5313 0.5313 0.5184 0.5184 0.1248 0.3776 0.3576 0.3480 0.1620 0.1686 0.1749 0.1830 0.2012 0.3248 0.3193 0.3057 0.2973 0.2776 0.2336 0.2658 0.2504 0.2469 0.2469 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90633818 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404173.10147861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71684045 PAW double counting = 61295.24464173 -59673.84618302 entropy T*S EENTRO = -0.00139952 eigenvalues EBANDS = -2544.03867848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23385612 eV energy without entropy = -416.23245660 energy(sigma->0) = -416.23338961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6483 total energy-change (2. order) :-0.4106144E-03 (-0.6883694E-06) number of electron 674.0000009 magnetization -0.0174542 augmentation part 200.1672484 magnetization -0.0107280 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.066463 electrons x Angstroem Tr[quadrupol] -14432.579986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -5.717127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16881E-02 rms(broyden)= 0.16877E-02 rms(prec ) = 0.22415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 14.8492 10.8305 3.9833 2.6205 1.9458 1.9458 2.0627 1.1095 1.1095 1.4392 1.4392 1.1204 1.0181 1.0181 0.7514 0.7514 0.6718 0.6630 0.5741 0.5741 0.5263 0.5263 0.1240 0.4096 0.3673 0.3593 0.1624 0.1687 0.1749 0.1832 0.3440 0.2015 0.3193 0.3224 0.3055 0.2962 0.2786 0.2332 0.2657 0.2499 0.2458 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.93503629 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404173.83221883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71806407 PAW double counting = 61295.19928461 -59673.80033998 entropy T*S EENTRO = -0.00140045 eigenvalues EBANDS = -2542.33875560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23426673 eV energy without entropy = -416.23286628 energy(sigma->0) = -416.23379991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6583 total energy-change (2. order) :-0.3799860E-03 (-0.6300251E-06) number of electron 674.0000009 magnetization -0.0157752 augmentation part 200.1673067 magnetization -0.0098935 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.068437 electrons x Angstroem Tr[quadrupol] -14432.596433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -6.091168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10860E-02 rms(broyden)= 0.10854E-02 rms(prec ) = 0.11281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 15.3394 11.5833 3.9993 2.6044 2.0808 1.9586 1.9586 1.4961 1.4961 1.0880 1.0880 1.0413 1.0413 0.9168 0.7751 0.7751 0.8240 0.6476 0.5902 0.5902 0.5281 0.5281 0.4911 0.1154 0.3795 0.3592 0.3511 0.1624 0.1686 0.1753 0.1830 0.2014 0.3288 0.3217 0.3118 0.2946 0.2946 0.2329 0.2453 0.2472 0.2472 0.2495 0.2687 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.56098741 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404174.47046145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71870272 PAW double counting = 61295.12183868 -59673.72300227 entropy T*S EENTRO = -0.00139391 eigenvalues EBANDS = -2541.32738105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23464672 eV energy without entropy = -416.23325281 energy(sigma->0) = -416.23418208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4584 total energy-change (2. order) :-0.1200614E-03 (-0.1770194E-06) number of electron 674.0000009 magnetization -0.0121104 augmentation part 200.1673687 magnetization -0.0068792 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.068885 electrons x Angstroem Tr[quadrupol] -14432.587340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -6.336516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93702E-03 rms(broyden)= 0.93642E-03 rms(prec ) = 0.10021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 11.1652 11.1652 3.7168 2.4413 2.0403 2.0403 1.6650 1.6650 1.2065 1.2065 1.2095 0.8733 0.8733 0.8363 0.6628 0.6628 0.7119 0.6290 0.6290 0.4877 0.1143 0.4341 0.3741 0.1605 0.1681 0.1744 0.1826 0.3520 0.3298 0.3388 0.2278 0.3071 0.2981 0.2844 0.2679 0.2666 0.2408 0.2580 0.2503 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31563817 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404174.52453969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71854092 PAW double counting = 61295.13288800 -59673.73416390 entropy T*S EENTRO = -0.00139652 eigenvalues EBANDS = -2541.02779691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23476678 eV energy without entropy = -416.23337026 energy(sigma->0) = -416.23430127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4133 total energy-change (2. order) :-0.1051249E-03 (-0.1017151E-06) number of electron 674.0000009 magnetization -0.0115116 augmentation part 200.1674312 magnetization -0.0073041 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.069290 electrons x Angstroem Tr[quadrupol] -14432.591104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -6.373799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74772E-03 rms(broyden)= 0.74697E-03 rms(prec ) = 0.79467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 11.1094 11.1094 3.6831 2.4133 2.0104 2.0104 1.9687 1.9687 1.1416 1.1416 1.2311 0.9550 0.9550 0.9031 0.6748 0.6748 0.7194 0.6167 0.6167 0.5117 0.1164 0.4425 0.1610 0.1681 0.1749 0.1825 0.3749 0.3430 0.3430 0.3513 0.3143 0.2260 0.2988 0.2924 0.2833 0.2394 0.2662 0.2563 0.2563 0.2510 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.27835343 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404174.63706378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71845139 PAW double counting = 61295.16858585 -59673.77058486 entropy T*S EENTRO = -0.00139745 eigenvalues EBANDS = -2540.87727962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23487190 eV energy without entropy = -416.23347445 energy(sigma->0) = -416.23440608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4674 total energy-change (2. order) :-0.1047309E-03 (-0.1161645E-06) number of electron 674.0000009 magnetization -0.0072364 augmentation part 200.1675638 magnetization -0.0034144 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.069630 electrons x Angstroem Tr[quadrupol] -14432.606689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -6.197383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68738E-03 rms(broyden)= 0.68656E-03 rms(prec ) = 0.71472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 11.3324 11.3324 3.7520 2.6334 2.6334 2.1740 1.8767 1.1540 1.1540 1.4456 1.1835 1.1835 1.0479 0.8428 0.7010 0.7010 0.6589 0.6370 0.6370 0.5412 0.4662 0.4428 0.1151 0.3793 0.3563 0.3422 0.3422 0.1615 0.1681 0.1748 0.2058 0.1825 0.3100 0.2988 0.2874 0.2341 0.2755 0.2660 0.2613 0.2473 0.2473 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45476818 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404174.76462898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71829100 PAW double counting = 61295.21205719 -59673.81465571 entropy T*S EENTRO = -0.00139648 eigenvalues EBANDS = -2540.92547499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23497663 eV energy without entropy = -416.23358016 energy(sigma->0) = -416.23451114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5802 total energy-change (2. order) :-0.1219662E-03 (-0.2678419E-06) number of electron 674.0000009 magnetization -0.0062446 augmentation part 200.1676798 magnetization -0.0037715 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.068266 electrons x Angstroem Tr[quadrupol] -14432.793231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -2.613378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18575E-02 rms(broyden)= 0.18571E-02 rms(prec ) = 0.27294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 11.5937 11.5937 3.9508 2.3930 2.3930 2.3528 2.3528 1.5473 1.1101 1.1101 1.1733 1.1733 1.0766 0.7752 0.7752 0.8742 0.7090 0.0348 0.6379 0.5764 0.5764 0.5228 0.4672 0.3829 0.1632 0.1678 0.1725 0.1820 0.1957 0.3543 0.3464 0.3401 0.3193 0.2281 0.3023 0.2940 0.2884 0.2663 0.2621 0.2568 0.2466 0.2466 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03877841 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404175.01124958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71850946 PAW double counting = 61295.25013498 -59673.85311281 entropy T*S EENTRO = -0.00139345 eigenvalues EBANDS = -2544.26282876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23509860 eV energy without entropy = -416.23370515 energy(sigma->0) = -416.23463411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) : 0.1739754E-05 (-0.2472940E-07) number of electron 674.0000009 magnetization -0.0062446 augmentation part 200.1676798 magnetization -0.0037715 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.067427 electrons x Angstroem Tr[quadrupol] -14432.874687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -0.971823 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68033667 Ewald energy TEWEN = 354273.93542984 -Hartree energ DENC = -404174.99287375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71849853 PAW double counting = 61295.27339836 -59673.87639972 entropy T*S EENTRO = -0.00139304 eigenvalues EBANDS = -2545.92272707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23509686 eV energy without entropy = -416.23370382 energy(sigma->0) = -416.23463251 -------------------------------------------------------------------------------------------------------- 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 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76263 E6 (eV) : -19.9684 E8 (eV) : -17.7942 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389781.48128389222.03710************ -335.55596 -149.13239 0.06966 Hartree400032.39937399550.02123************ -244.39222 -135.11117 30.92659 E(xc) -2991.00515 -2991.10363 -3009.84845 -0.35786 -0.21682 -0.07509 Local ************************807961.67231 565.26529 279.69917 -32.69217 n-local 308.88865 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-.168E-03 0.214E-03 -.257E-01 ----------------------------------------------------------------------------------------------- -.779E+02 -.602E+02 -.110E+02 0.568E-13 -.853E-13 0.364E-11 0.779E+02 0.602E+02 0.476E+01 0.667E-04 0.341E-02 0.629E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00163 6.36605 0.02589 0.003942 0.003295 -0.018353 9.61819 8.76601 0.01993 0.007244 -0.004245 -0.004200 8.23339 6.36702 0.02838 0.000868 -0.002739 -0.021605 6.84533 8.76620 0.02871 -0.003695 0.001375 -0.008375 12.38834 3.96518 0.02898 0.000257 0.000926 -0.019769 11.00474 1.56339 0.03499 -0.002576 -0.001033 -0.007866 9.61783 3.96566 0.02857 0.003341 -0.003119 -0.013913 2.68957 1.56600 0.02655 -0.002393 0.000782 0.001008 15.16087 8.76654 0.03380 -0.002595 -0.001522 -0.013720 13.77255 6.36671 0.02430 0.003971 0.002881 -0.019161 12.38786 8.76618 0.02595 0.002985 -0.000799 -0.011994 5.46099 6.36616 0.02592 -0.007033 0.001819 -0.030422 8.23139 1.56399 0.03081 -0.000364 -0.006665 -0.009046 6.84762 3.96395 0.02932 -0.001766 -0.002633 -0.029190 5.45908 1.56339 0.02866 0.010240 0.001841 -0.006969 4.07361 3.96368 0.02555 0.000300 0.002465 -0.027704 12.38764 7.16258 2.31982 0.011010 0.000722 0.003291 11.00236 4.76040 2.32263 0.022953 -0.000985 -0.019353 9.61956 7.16319 2.32181 0.006191 0.003797 -0.021809 13.77438 4.76107 2.31679 0.001488 0.003570 -0.019820 11.00447 9.56239 2.32314 0.004328 -0.004452 0.002325 4.07879 2.36240 2.32589 -0.009806 -0.000036 -0.021122 8.23496 9.56458 2.31587 -0.002268 0.016559 -0.013703 12.39298 2.36188 2.32742 0.008961 -0.003035 -0.003579 8.23343 4.75930 2.32248 -0.002964 0.007805 -0.053456 6.84594 7.16113 2.32012 -0.006728 0.009911 -0.040932 5.46004 4.75975 2.31332 -0.012253 0.001540 -0.041832 15.16049 7.16095 2.31937 -0.006529 0.001517 -0.018449 9.61807 2.36056 2.32655 0.010024 -0.013963 -0.020330 13.77398 9.56432 2.32716 -0.000224 -0.017848 -0.001293 6.84740 2.36078 2.32649 -0.010529 -0.007916 -0.027307 16.54698 9.55996 2.33281 0.004624 -0.005161 -0.002128 5.46048 3.15251 4.57265 -0.010750 -0.000559 -0.003008 4.06922 5.55661 4.55579 -0.005398 -0.002092 -0.011322 2.68389 3.15374 4.58057 0.014463 0.003962 -0.000977 12.38241 5.55407 4.57332 0.013472 -0.002307 -0.000850 6.84675 0.75799 4.58768 -0.007292 -0.015360 -0.002414 11.00371 7.95738 4.58122 0.002132 0.002709 0.011450 4.07457 0.75618 4.58139 -0.001101 0.015361 0.012154 13.77486 7.96536 4.57539 0.000084 -0.003924 0.002648 9.62257 5.55228 4.57549 0.003895 0.034988 -0.053683 8.24322 3.14821 4.57756 -0.014687 0.004038 -0.092088 6.85068 5.55779 4.55577 0.002160 0.016394 -0.035106 11.00731 3.14938 4.58155 0.031572 -0.020151 -0.029165 8.23251 7.97318 4.56430 0.000074 0.016264 -0.004983 1.30229 0.75744 4.58438 0.002993 0.006602 0.009592 5.46058 7.96201 4.58201 0.002529 -0.001408 -0.013787 9.61912 0.75664 4.59035 0.005469 -0.011728 0.000185 6.84385 3.93723 6.81595 0.028352 0.035480 0.055956 5.45676 1.53991 6.88818 -0.002012 0.017917 -0.028279 4.05035 3.94364 6.84144 0.019086 0.029282 0.007601 8.23411 1.54441 6.89116 -0.001044 0.013748 -0.038151 5.46352 6.36485 6.82110 -0.013216 0.003264 -0.009677 15.15602 8.75657 6.89077 0.000027 -0.005468 -0.008421 13.75250 6.36414 6.84177 0.022443 -0.006325 0.003462 12.38483 8.75552 6.88509 0.009107 -0.001709 0.003472 2.68248 1.54458 6.88434 0.001810 0.009836 0.000645 12.38087 3.95114 6.88507 0.021353 0.002278 -0.022581 11.00242 1.54828 6.89072 0.003890 0.001666 -0.001142 9.63637 3.94474 6.86294 -0.011869 0.015681 -0.073717 9.62117 8.75958 6.88357 -0.009360 0.006625 -0.010088 8.25547 6.38623 6.82896 -0.005471 0.024619 -0.116762 6.84934 8.76226 6.88724 0.008018 -0.005439 -0.023865 11.00246 6.35225 6.88775 0.013202 0.027196 -0.022862 8.24182 3.92927 9.64801 -0.026945 0.141133 -1.356941 8.25531 5.49116 8.83415 -0.023746 -0.301712 -0.153536 5.54796 4.78140 9.50548 0.153986 0.043179 0.151268 4.74008 6.12615 9.46304 -0.043388 -0.352512 0.020513 7.67961 4.77582 9.25012 0.112283 0.193405 0.161345 4.70707 5.17676 9.20847 -0.241277 0.358653 0.175467 8.43440 3.31418 10.87372 0.332030 0.930647 1.005000 6.38674 4.44904 11.62846 1.358417 0.780803 0.143776 7.82486 4.64712 11.32284 -1.776294 -1.989688 0.889646 ----------------------------------------------------------------------------------- total drift: -0.000210 -0.000147 0.008374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9977219982 eV energy without entropy= -453.9963289620 energy(sigma->0) = -453.99725765 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.376 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.366 0.274 7.198 7.838 29 0.366 0.274 7.197 7.837 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.366 0.276 7.193 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.836 41 0.367 0.274 7.199 7.839 42 0.367 0.276 7.198 7.841 43 0.367 0.276 7.199 7.843 44 0.366 0.275 7.198 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.198 7.837 49 0.368 0.216 7.217 7.802 50 0.374 0.213 7.206 7.793 51 0.365 0.213 7.210 7.787 52 0.375 0.213 7.205 7.793 53 0.368 0.217 7.213 7.798 54 0.375 0.214 7.205 7.793 55 0.376 0.215 7.209 7.800 56 0.376 0.216 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.216 7.213 7.806 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.831 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.202 7.794 65 1.071 0.842 0.376 2.288 66 1.134 0.644 0.330 2.108 67 1.169 0.645 0.354 2.168 68 1.165 0.616 0.344 2.124 69 0.151 0.633 0.000 0.785 70 0.148 0.639 0.000 0.786 71 0.154 0.624 0.000 0.778 72 0.155 0.620 0.000 0.775 73 0.529 0.679 0.090 1.298 -------------------------------------------------- tot 29.38 21.59 462.38 513.34 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 -0.01 -0.01 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): 5481.743 User time (sec): 4393.958 System time (sec): 1087.785 Elapsed time (sec): 5486.068 Maximum memory used (kb): 215500. Average memory used (kb): N/A Minor page faults: 258188 Major page faults: 0 Voluntary context switches: 3085