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 22:46:22 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 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 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 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 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 2 2.77 6 2.77 5 2.77 4 2.77 23 2.79 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.78 16 2.78 28 2.80 17 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 2.79 26 2.79 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 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 12 2.77 16 2.77 27 2.78 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- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 29 2.77 24 2.77 19 2.77 17 2.77 44 2.78 7 2.79 5 2.79 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 38 2.77 21 2.77 18 2.77 23 2.77 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.78 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 23 2.77 37 2.77 19 2.77 22 2.77 31 2.77 38 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.74 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77 20 2.78 15 2.80 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.74 22 2.77 24 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.77 22 2.77 6 2.79 8 2.80 5 2.80 25 0.495 0.495 0.080- 43 2.74 41 2.76 18 2.77 42 2.77 29 2.77 31 2.77 27 2.78 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 23 2.78 25 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.77 33 2.77 31 2.77 20 2.77 26 2.77 28 2.77 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 26 2.77 17 2.77 20 2.77 30 2.77 47 2.77 27 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.74 44 2.76 31 2.77 25 2.77 30 2.77 32 2.77 18 2.77 24 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 25 2.77 22 2.77 21 2.77 27 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.994 0.996 0.080- 47 2.76 48 2.76 46 2.76 28 2.77 26 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 49 2.74 22 2.74 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 43 2.78 51 2.79 42 2.79 50 2.83 34 0.077 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78 43 2.78 47 2.78 51 2.80 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 38 2.77 34 2.77 35 2.77 44 2.77 40 2.78 64 2.81 58 2.82 37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 31 2.77 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 41 2.77 37 2.77 17 2.77 40 2.77 36 2.77 21 2.77 45 2.77 39 2.77 56 2.80 61 2.81 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 46 2.77 22 2.77 35 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.76 38 2.77 42 2.78 43 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.81 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 49 2.78 47 2.78 41 2.78 34 2.78 53 2.78 33 2.78 45 2.79 42 2.79 62 2.79 44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.82 45 0.327 0.831 0.157- 23 2.74 39 2.75 46 2.75 62 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.83 46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 40 2.77 45 2.77 26 2.77 28 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 43 2.78 52 2.78 53 2.79 51 2.79 60 2.80 62 2.84 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.80 39 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80 53 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 48 2.79 60 2.79 37 2.79 42 2.81 53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80 51 2.81 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 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 58 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.79 39 2.81 35 2.82 58 0.911 0.412 0.237- 60 2.74 51 2.75 64 2.77 55 2.77 59 2.77 57 2.77 44 2.80 35 2.81 36 2.82 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.411 0.235- 58 2.74 44 2.76 59 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.78 64 2.78 39 2.80 38 2.81 45 2.82 62 0.412 0.666 0.234- 66 2.15 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.84 63 0.161 0.913 0.237- 57 2.75 59 2.76 62 2.76 53 2.77 61 2.78 54 2.78 46 2.80 47 2.81 45 2.83 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.535 0.422 0.332- 69 1.04 71 1.47 66 1.68 73 1.89 66 0.464 0.569 0.301- 69 0.99 65 1.68 62 2.15 67 0.250 0.500 0.328- 70 0.99 68 1.57 68 0.107 0.641 0.327- 70 0.97 67 1.57 69 0.445 0.503 0.318- 66 0.99 65 1.04 70 0.152 0.543 0.318- 68 0.97 67 0.99 71 0.586 0.341 0.375- 65 1.47 72 0.351 0.456 0.402- 73 0.469 0.475 0.393- 65 1.89 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) 0.660678660 0.662979060 0.000846940 0.411007810 0.912941470 0.000660460 0.410983780 0.663116130 0.000913840 0.160796630 0.912948270 0.001005450 0.910675000 0.413006770 0.000944280 0.911104490 0.162746850 0.001274100 0.660898960 0.412964920 0.000997710 0.161014990 0.163059260 0.000910370 0.910778460 0.913022980 0.001153320 0.910494810 0.663113020 0.000717470 0.660710360 0.912973820 0.000845050 0.160943430 0.663022640 0.000755530 0.660885310 0.162838480 0.001084730 0.411215770 0.412733550 0.000940230 0.410926940 0.162741410 0.000953080 0.160930320 0.412736140 0.000759180 0.744207960 0.745937110 0.079812150 0.744515790 0.495637270 0.079902020 0.494688420 0.745951440 0.079841090 0.994254000 0.495770210 0.079570760 0.494647240 0.995787620 0.079991500 0.244906830 0.245805050 0.079979260 0.244672030 0.996134270 0.079663350 0.994669070 0.245727730 0.080067860 0.494944610 0.495400300 0.079795750 0.244425380 0.745800730 0.079710260 0.244535330 0.495551650 0.079351700 0.994346090 0.745816670 0.079744950 0.744610320 0.245581740 0.080094430 0.744234710 0.995990070 0.080130100 0.494857840 0.245621120 0.080046280 0.994477270 0.995643980 0.080374200 0.328152450 0.327857270 0.157046580 0.077447340 0.578547280 0.156503720 0.077427190 0.328182550 0.157446680 0.827580810 0.578375930 0.157414710 0.577881820 0.078608500 0.157941790 0.578057200 0.828685060 0.157758840 0.327968950 0.078804990 0.157773250 0.827520670 0.829570190 0.157535440 0.578933060 0.578474240 0.157162530 0.579852470 0.327539780 0.157282910 0.328093220 0.579071460 0.156289480 0.829449100 0.327405590 0.157619190 0.326837710 0.831267550 0.156838670 0.078063510 0.078759120 0.157954400 0.077706740 0.829360960 0.157673420 0.828515660 0.078395890 0.158091650 0.411506870 0.410382480 0.233853290 0.411776280 0.160410180 0.237299310 0.159618950 0.410432740 0.235120150 0.662216920 0.160545580 0.236757460 0.160932700 0.662794580 0.234511660 0.911123830 0.911666710 0.237366010 0.909017840 0.662679630 0.235444130 0.661044620 0.911731640 0.237186240 0.161208400 0.160991940 0.237121910 0.911158860 0.411521520 0.237095620 0.911742580 0.161094190 0.237450030 0.664071680 0.411069750 0.235254510 0.411370510 0.912929160 0.237055690 0.411680630 0.666021500 0.234236850 0.161100810 0.912835550 0.237211720 0.661617370 0.661963610 0.237210780 0.534892740 0.421691070 0.332411400 0.463688790 0.569262670 0.301056490 0.250366950 0.500354650 0.328370740 0.106747820 0.640695110 0.326951540 0.444555360 0.502633510 0.317735010 0.152364620 0.542917240 0.317997180 0.585851850 0.340786400 0.375158120 0.350640390 0.455827270 0.401510390 0.469340270 0.475072690 0.393244460 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) 0.66067866 0.66297906 0.00084694 0.41100781 0.91294147 0.00066046 0.41098378 0.66311613 0.00091384 0.16079663 0.91294827 0.00100545 0.91067500 0.41300677 0.00094428 0.91110449 0.16274685 0.00127410 0.66089896 0.41296492 0.00099771 0.16101499 0.16305926 0.00091037 0.91077846 0.91302298 0.00115332 0.91049481 0.66311302 0.00071747 0.66071036 0.91297382 0.00084505 0.16094343 0.66302264 0.00075553 0.66088531 0.16283848 0.00108473 0.41121577 0.41273355 0.00094023 0.41092694 0.16274141 0.00095308 0.16093032 0.41273614 0.00075918 0.74420796 0.74593711 0.07981215 0.74451579 0.49563727 0.07990202 0.49468842 0.74595144 0.07984109 0.99425400 0.49577021 0.07957076 0.49464724 0.99578762 0.07999150 0.24490683 0.24580505 0.07997926 0.24467203 0.99613427 0.07966335 0.99466907 0.24572773 0.08006786 0.49494461 0.49540030 0.07979575 0.24442538 0.74580073 0.07971026 0.24453533 0.49555165 0.07935170 0.99434609 0.74581667 0.07974495 0.74461032 0.24558174 0.08009443 0.74423471 0.99599007 0.08013010 0.49485784 0.24562112 0.08004628 0.99447727 0.99564398 0.08037420 0.32815245 0.32785727 0.15704658 0.07744734 0.57854728 0.15650372 0.07742719 0.32818255 0.15744668 0.82758081 0.57837593 0.15741471 0.57788182 0.07860850 0.15794179 0.57805720 0.82868506 0.15775884 0.32796895 0.07880499 0.15777325 0.82752067 0.82957019 0.15753544 0.57893306 0.57847424 0.15716253 0.57985247 0.32753978 0.15728291 0.32809322 0.57907146 0.15628948 0.82944910 0.32740559 0.15761919 0.32683771 0.83126755 0.15683867 0.07806351 0.07875912 0.15795440 0.07770674 0.82936096 0.15767342 0.82851566 0.07839589 0.15809165 0.41150687 0.41038248 0.23385329 0.41177628 0.16041018 0.23729931 0.15961895 0.41043274 0.23512015 0.66221692 0.16054558 0.23675746 0.16093270 0.66279458 0.23451166 0.91112383 0.91166671 0.23736601 0.90901784 0.66267963 0.23544413 0.66104462 0.91173164 0.23718624 0.16120840 0.16099194 0.23712191 0.91115886 0.41152152 0.23709562 0.91174258 0.16109419 0.23745003 0.66407168 0.41106975 0.23525451 0.41137051 0.91292916 0.23705569 0.41168063 0.66602150 0.23423685 0.16110081 0.91283555 0.23721172 0.66161737 0.66196361 0.23721078 0.53489274 0.42169107 0.33241140 0.46368879 0.56926267 0.30105649 0.25036695 0.50035465 0.32837074 0.10674782 0.64069511 0.32695154 0.44455536 0.50263351 0.31773501 0.15236462 0.54291724 0.31799718 0.58585185 0.34078640 0.37515812 0.35064039 0.45582727 0.40151039 0.46934027 0.47507269 0.39324446 position of ions in cartesian coordinates (Angst): 11.00006840 6.36561760 0.02460565 9.61764681 8.76564079 0.01918796 8.23248630 6.36693369 0.02654926 6.84361840 8.76570608 0.02921075 12.38604389 3.96549955 0.02743361 11.00350244 1.56261981 0.03701568 9.61657015 3.96509773 0.02898588 2.68906768 1.56561943 0.02644844 15.15900542 8.76642341 0.03350673 13.77049745 6.36690383 0.02084423 12.38625312 8.76595140 0.02455074 5.45979592 6.36603604 0.02194997 8.22985559 1.56349960 0.03151402 6.84707523 3.96287622 0.02731595 5.45805426 1.56256758 0.02768927 4.07220006 3.96290109 0.02205601 12.38602306 7.16214234 2.31873545 11.00191148 4.75887931 2.32134639 9.61970454 7.16227993 2.31957623 13.77147076 4.76015574 2.31172249 11.00420216 9.56109112 2.32394600 4.07786513 2.36010614 2.32359040 8.23467387 9.56441949 2.31441245 12.38997481 2.35936375 2.32616444 8.23362736 4.75660403 2.31825899 6.84422801 7.16083289 2.31577530 5.45820395 4.75805723 2.30535827 15.15861161 7.16098593 2.31678313 9.61678939 2.35796203 2.32693636 13.77247553 9.56303495 2.32797266 6.84802715 2.35834013 2.32553749 16.54497100 9.55971196 2.33506436 5.45565323 3.14793353 4.56258192 4.06579832 5.55494279 4.54681052 2.67769075 3.15105671 4.57420579 12.38150254 5.55329757 4.57327698 6.84267965 0.75476238 4.58858993 11.00263541 7.95664980 4.58327479 4.07301012 0.75664898 4.58369343 13.77331840 7.96514841 4.57678448 9.62531500 5.55424149 4.56595054 8.24446597 3.14488513 4.56944787 6.84758967 5.55997572 4.54058634 11.01097474 3.14359670 4.57921762 8.23170618 7.98144567 4.55654163 1.30207944 0.75620856 4.58895628 5.45904717 7.96313948 4.58079313 9.62025315 0.75272099 4.59294372 6.83726959 3.94030234 6.79400209 5.45454775 1.54018419 6.89411728 4.04489225 3.94078491 6.83080742 8.23190844 1.54148424 6.87837523 5.45841272 6.36384631 6.81312932 15.15531609 8.75340114 6.89605507 13.75171995 6.36274262 6.84021983 12.38307306 8.75402456 6.89083232 2.67975191 1.54576998 6.88896338 12.38317499 3.95123887 6.88819959 11.00141545 1.54675174 6.89849606 9.64124000 3.94690118 6.83471091 9.62159979 8.76552260 6.88703953 8.25631798 6.39482970 6.80514543 6.84636596 8.76462380 6.89157258 11.00484669 6.35586772 6.89154527 8.26792487 4.04888218 9.65735289 8.29654954 5.46579627 8.74641713 5.54948371 4.80417340 9.53996197 4.73516313 6.15165745 9.49873079 7.71506377 4.82605396 9.23096836 4.69888533 5.21283966 9.23858503 8.38441245 3.27207304 10.89924820 6.41436995 4.37664214 11.66484520 7.83706955 4.56142774 11.42470000 -------------------------------------------------------------------------------------------------------- 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 4613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4228890E+04 (-0.2538859E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14419.545835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65845607 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404582.65672069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19693343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00441757 eigenvalues EBANDS = 2470.70491530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.88972143 eV energy without entropy = 4228.88530386 energy(sigma->0) = 4228.88824891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4332157E+04 (-0.3931658E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14419.545835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65845607 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404582.65672069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19693343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00339152 eigenvalues EBANDS = -1861.44421408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.26721704 eV energy without entropy = -103.26382552 energy(sigma->0) = -103.26608654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3231535E+03 (-0.3021546E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14419.545835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65845607 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404582.65672069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19693343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01059289 eigenvalues EBANDS = -2184.61165773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.42067628 eV energy without entropy = -426.43126917 energy(sigma->0) = -426.42420724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8534988E+01 (-0.8434180E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14419.545835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65845607 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404582.65672069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19693343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01107655 eigenvalues EBANDS = -2193.14712949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95566438 eV energy without entropy = -434.96674093 energy(sigma->0) = -434.95935657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2973541E+00 (-0.2965019E+00) number of electron 674.0000009 magnetization 69.8710375 augmentation part 188.3237911 magnetization 53.6443756 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14419.545835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99331E+01 rms(broyden)= 0.99328E+01 rms(prec ) = 0.10009E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65845607 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404582.65672069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19693343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01134294 eigenvalues EBANDS = -2193.44475002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25301852 eV energy without entropy = -435.26436146 energy(sigma->0) = -435.25679950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4747772E+02 (-0.1111551E+02) number of electron 674.0000010 magnetization 67.2950654 augmentation part 199.4422995 magnetization 50.1027175 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.838150 electrons x Angstroem Tr[quadrupol] -14406.374430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020552 eV added-field ion interaction 7.109391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73830E+01 rms(broyden)= 0.73824E+01 rms(prec ) = 0.79476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.74113127 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -403745.94144973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.92693191 PAW double counting = 52048.09107650 -50340.16824231 entropy T*S EENTRO = 0.00187874 eigenvalues EBANDS = -2904.55642295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.77530052 eV energy without entropy = -387.77717926 energy(sigma->0) = -387.77592677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.4236100E+03 (-0.4528198E+02) number of electron 674.0000009 magnetization 65.8548756 augmentation part 181.6497700 magnetization 45.6310515 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.570247 electrons x Angstroem Tr[quadrupol] -14424.309376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.262909 eV added-field ion interaction -114.540123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15286E+02 rms(broyden)= 0.15286E+02 rms(prec ) = 0.20476E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5781 1.0191 0.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.84926072 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404537.46680223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.39615864 PAW double counting = 55779.50847374 -54102.91767057 entropy T*S EENTRO = -0.00180909 eigenvalues EBANDS = -2372.88275408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -811.38534683 eV energy without entropy = -811.38353774 energy(sigma->0) = -811.38474380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.3169821E+03 (-0.1043765E+02) number of electron 674.0000010 magnetization 62.9137425 augmentation part 195.4754226 magnetization 51.1417582 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.452793 electrons x Angstroem Tr[quadrupol] -14423.638789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061747 eV added-field ion interaction 38.330588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90521E+01 rms(broyden)= 0.90518E+01 rms(prec ) = 0.10126E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 1.3642 0.3227 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.92113396 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404363.18601074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.22424404 PAW double counting = 57709.09458114 -56056.35054828 entropy T*S EENTRO = -0.00874593 eigenvalues EBANDS = -2360.22766228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.40321203 eV energy without entropy = -494.39446611 energy(sigma->0) = -494.40029672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.5871279E+02 (-0.6730901E+01) number of electron 674.0000010 magnetization 60.1330675 augmentation part 199.2619645 magnetization 50.0608517 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.156965 electrons x Angstroem Tr[quadrupol] -14403.362114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039161 eV added-field ion interaction -37.429360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64012E+01 rms(broyden)= 0.64009E+01 rms(prec ) = 0.88621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.6935 0.6743 0.3561 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.18377194 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -403740.61617357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.38305250 PAW double counting = 60574.68905188 -58953.00598210 entropy T*S EENTRO = -0.00717757 eigenvalues EBANDS = -2822.44676507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.69042594 eV energy without entropy = -435.68324838 energy(sigma->0) = -435.68803342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.6607460E+02 (-0.3539289E+01) number of electron 674.0000010 magnetization 57.7592335 augmentation part 199.9240402 magnetization 42.6420389 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.695806 electrons x Angstroem Tr[quadrupol] -14430.826066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.084132 eV added-field ion interaction -54.861597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22642E+01 rms(broyden)= 0.22640E+01 rms(prec ) = 0.28389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 1.8639 0.6699 0.6699 0.3343 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.70656325 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404385.96848662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.37988276 PAW double counting = 61026.52468392 -59399.44245812 entropy T*S EENTRO = -0.03328023 eigenvalues EBANDS = -2103.91252356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.61582257 eV energy without entropy = -369.58254233 energy(sigma->0) = -369.60472916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.4448631E+01 (-0.1343124E+01) number of electron 674.0000010 magnetization 56.2603579 augmentation part 201.3401406 magnetization 39.3196591 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.139122 electrons x Angstroem Tr[quadrupol] -14428.454298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction -4.915887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31480E+01 rms(broyden)= 0.31474E+01 rms(prec ) = 0.39416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 2.1412 0.6833 0.5251 0.5251 0.3072 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73583977 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404268.21198848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57646382 PAW double counting = 61696.61516393 -60075.28062639 entropy T*S EENTRO = 0.00270667 eigenvalues EBANDS = -2268.63180855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.06445320 eV energy without entropy = -374.06715986 energy(sigma->0) = -374.06535542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10009 total energy-change (2. order) : 0.2909992E+01 (-0.3607400E+00) number of electron 674.0000010 magnetization 54.9365118 augmentation part 201.0899971 magnetization 38.2962737 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.217789 electrons x Angstroem Tr[quadrupol] -14425.937855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 8.995193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18180E+01 rms(broyden)= 0.18179E+01 rms(prec ) = 0.22261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 2.1357 0.6010 0.6010 0.1209 0.5429 0.5316 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.64609835 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404224.88045167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81180511 PAW double counting = 62249.58361338 -60633.52771165 entropy T*S EENTRO = 0.00146725 eigenvalues EBANDS = -2316.91907777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.15446096 eV energy without entropy = -371.15592820 energy(sigma->0) = -371.15495004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) :-0.2827030E+01 (-0.2194234E+00) number of electron 674.0000010 magnetization 53.6791952 augmentation part 200.9877707 magnetization 38.2535787 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232151 electrons x Angstroem Tr[quadrupol] -14421.523152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction 8.895721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14848E+01 rms(broyden)= 0.14847E+01 rms(prec ) = 0.15809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 2.0568 0.6908 0.6908 0.6268 0.6268 0.1209 0.2849 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.54643709 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404148.62036183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05913217 PAW double counting = 62280.91310352 -60664.89075036 entropy T*S EENTRO = -0.00638103 eigenvalues EBANDS = -2393.11246639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.98149078 eV energy without entropy = -373.97510975 energy(sigma->0) = -373.97936377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) :-0.3627386E+01 (-0.1097313E+00) number of electron 674.0000010 magnetization 52.6197947 augmentation part 200.8887216 magnetization 36.4598299 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.257758 electrons x Angstroem Tr[quadrupol] -14419.312391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001944 eV added-field ion interaction 6.800705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11226E+01 rms(broyden)= 0.11226E+01 rms(prec ) = 0.12213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 2.0297 0.8783 0.8783 0.5071 0.5071 0.4571 0.1209 0.3204 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45105349 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404112.72998365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07985702 PAW double counting = 62107.19897101 -60488.53736018 entropy T*S EENTRO = -0.00467192 eigenvalues EBANDS = -2430.19653885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60887704 eV energy without entropy = -377.60420511 energy(sigma->0) = -377.60731973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.2890847E+01 (-0.7573959E-01) number of electron 674.0000010 magnetization 48.8438504 augmentation part 200.7384030 magnetization 33.1801619 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.327872 electrons x Angstroem Tr[quadrupol] -14419.320990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003145 eV added-field ion interaction 6.694085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93935E+00 rms(broyden)= 0.93933E+00 rms(prec ) = 0.98539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 2.0720 1.2722 1.2722 0.5502 0.5502 0.6705 0.1209 0.3246 0.3040 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.34323209 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404120.77773189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.94646421 PAW double counting = 62041.05660769 -60420.87705454 entropy T*S EENTRO = -0.00550949 eigenvalues EBANDS = -2424.31552837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.49972427 eV energy without entropy = -380.49421478 energy(sigma->0) = -380.49788777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.8255189E+01 (-0.2286514E+00) number of electron 674.0000010 magnetization 46.7274826 augmentation part 200.5145342 magnetization 32.0380200 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.490093 electrons x Angstroem Tr[quadrupol] -14417.974385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007027 eV added-field ion interaction 24.628701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10225E+01 rms(broyden)= 0.10225E+01 rms(prec ) = 0.11115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.1207 1.2770 1.2770 0.7873 0.5742 0.5742 0.4275 0.1209 0.3054 0.2797 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.27396631 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404095.45447741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.30584718 PAW double counting = 62137.16997529 -60516.80323662 entropy T*S EENTRO = -0.00242959 eigenvalues EBANDS = -2470.37435398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75491278 eV energy without entropy = -388.75248319 energy(sigma->0) = -388.75410292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.1973910E+01 (-0.8578446E-01) number of electron 674.0000010 magnetization 45.0502961 augmentation part 200.4691830 magnetization 30.6890180 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.535756 electrons x Angstroem Tr[quadrupol] -14417.120833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008397 eV added-field ion interaction 31.718938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83001E+00 rms(broyden)= 0.82999E+00 rms(prec ) = 0.93199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 2.0389 1.5453 1.0865 1.0865 0.5859 0.5859 0.5834 0.1209 0.3129 0.3129 0.2538 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.36283314 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404078.45542046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.19604837 PAW double counting = 62149.26249422 -60528.86670463 entropy T*S EENTRO = -0.00808207 eigenvalues EBANDS = -2495.34978728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.72882266 eV energy without entropy = -390.72074058 energy(sigma->0) = -390.72612863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.2420991E+01 (-0.4477111E-01) number of electron 674.0000010 magnetization 43.2406393 augmentation part 200.3924306 magnetization 29.4474781 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.543220 electrons x Angstroem Tr[quadrupol] -14417.320637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008633 eV added-field ion interaction 33.781621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70862E+00 rms(broyden)= 0.70862E+00 rms(prec ) = 0.77671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7391 2.0279 2.0279 1.0433 1.0433 0.5773 0.5773 0.6377 0.4767 0.1209 0.3207 0.3259 0.2292 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.42528050 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404086.04428420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.48840354 PAW double counting = 62058.30138204 -60437.08551682 entropy T*S EENTRO = -0.01091586 eigenvalues EBANDS = -2491.35395907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14981382 eV energy without entropy = -393.13889797 energy(sigma->0) = -393.14617520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.2576194E+01 (-0.4849298E-01) number of electron 674.0000010 magnetization 38.4125742 augmentation part 200.3511356 magnetization 25.3539379 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.532636 electrons x Angstroem Tr[quadrupol] -14417.328210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008300 eV added-field ion interaction 31.534231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68531E+00 rms(broyden)= 0.68531E+00 rms(prec ) = 0.74341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8107 2.4769 2.4769 1.1961 1.1961 0.8007 0.5684 0.5684 0.6309 0.1209 0.3188 0.3188 0.2589 0.2196 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.17822396 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404090.77762497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.72227699 PAW double counting = 61961.12835189 -60339.12105514 entropy T*S EENTRO = -0.01575840 eigenvalues EBANDS = -2485.97021807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.72600769 eV energy without entropy = -395.71024928 energy(sigma->0) = -395.72075489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12650 total energy-change (2. order) :-0.4662052E+01 (-0.1800791E+00) number of electron 674.0000010 magnetization 33.7501180 augmentation part 200.3089013 magnetization 22.3383901 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.482008 electrons x Angstroem Tr[quadrupol] -14417.705171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006797 eV added-field ion interaction 28.536858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60239E+00 rms(broyden)= 0.60238E+00 rms(prec ) = 0.64808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 3.2652 2.4660 1.3309 1.3309 0.5705 0.5705 0.7229 0.7229 0.4377 0.1209 0.3236 0.3111 0.2610 0.1988 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.18235370 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404104.73507490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.57995951 PAW double counting = 61807.81424380 -60184.75506692 entropy T*S EENTRO = -0.01616503 eigenvalues EBANDS = -2471.58810545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.38805926 eV energy without entropy = -400.37189423 energy(sigma->0) = -400.38267092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12489 total energy-change (2. order) :-0.4289117E+01 (-0.1384126E+00) number of electron 674.0000010 magnetization 26.5681333 augmentation part 200.1703833 magnetization 16.6440873 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.393523 electrons x Angstroem Tr[quadrupol] -14418.458680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004531 eV added-field ion interaction 19.775787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49607E+00 rms(broyden)= 0.49606E+00 rms(prec ) = 0.52620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 5.2532 2.2098 1.4850 1.4850 0.8069 0.8069 0.5732 0.5732 0.5708 0.1209 0.3432 0.3168 0.3168 0.2468 0.1983 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.42354856 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404129.54587718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.37127902 PAW double counting = 61714.17285457 -60090.40981636 entropy T*S EENTRO = -0.01324571 eigenvalues EBANDS = -2439.80571555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.67717660 eV energy without entropy = -404.66393088 energy(sigma->0) = -404.67276136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13241 total energy-change (2. order) :-0.5198621E+01 (-0.2487757E+00) number of electron 674.0000010 magnetization 24.0221813 augmentation part 199.9289558 magnetization 16.9617391 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.170669 electrons x Angstroem Tr[quadrupol] -14420.862225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction 7.049020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49312E+00 rms(broyden)= 0.49310E+00 rms(prec ) = 0.50791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 5.7984 2.2389 1.5251 1.5251 0.7888 0.7888 0.5734 0.5734 0.4804 0.4804 0.1209 0.3219 0.3067 0.2487 0.2487 0.1999 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.70046038 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404182.66527409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36319221 PAW double counting = 61621.27385303 -59997.01473610 entropy T*S EENTRO = -0.02478009 eigenvalues EBANDS = -2375.63830931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87579793 eV energy without entropy = -409.85101784 energy(sigma->0) = -409.86753790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.1502469E+01 (-0.3246431E-01) number of electron 674.0000010 magnetization 23.2066061 augmentation part 199.8821467 magnetization 17.3213739 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056891 electrons x Angstroem Tr[quadrupol] -14421.955865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.179993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49377E+00 rms(broyden)= 0.49377E+00 rms(prec ) = 0.50513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 5.8576 2.2485 1.5302 1.5302 0.7805 0.7805 0.5734 0.5734 0.4802 0.4802 0.1209 0.3222 0.3068 0.2415 0.2415 0.2027 0.2027 0.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83219043 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404200.16517841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09360071 PAW double counting = 61579.37869596 -59955.05324460 entropy T*S EENTRO = -0.02825029 eigenvalues EBANDS = -2353.56587700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37826716 eV energy without entropy = -411.35001686 energy(sigma->0) = -411.36885039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.3602182E+00 (-0.5245259E-02) number of electron 674.0000010 magnetization 24.0451409 augmentation part 199.8767518 magnetization 18.5741258 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.017090 electrons x Angstroem Tr[quadrupol] -14422.326511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.603877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49242E+00 rms(broyden)= 0.49241E+00 rms(prec ) = 0.50261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 5.7204 2.2245 1.5168 1.5168 0.5073 0.8030 0.8030 0.5728 0.5728 0.5295 0.5295 0.1209 0.3219 0.2976 0.2976 0.2518 0.2056 0.2001 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25616116 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404205.27148559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79185471 PAW double counting = 61562.05002546 -59937.69004244 entropy T*S EENTRO = -0.02859176 eigenvalues EBANDS = -2346.97620296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73848537 eV energy without entropy = -411.70989361 energy(sigma->0) = -411.72895478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.2841948E+00 (-0.2193120E-02) number of electron 674.0000010 magnetization 26.4760512 augmentation part 199.8892128 magnetization 20.5356941 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.050269 electrons x Angstroem Tr[quadrupol] -14421.958846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 1.776244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48228E+00 rms(broyden)= 0.48228E+00 rms(prec ) = 0.49307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 5.7084 1.8550 2.2119 1.5039 1.5039 0.8388 0.8388 0.5717 0.5717 0.6417 0.6417 0.1209 0.3439 0.3439 0.3080 0.3080 0.2481 0.2068 0.1987 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42846233 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404200.19058903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03028617 PAW double counting = 61579.82732724 -59955.52484337 entropy T*S EENTRO = -0.02873424 eigenvalues EBANDS = -2353.12599571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45429057 eV energy without entropy = -411.42555633 energy(sigma->0) = -411.44471249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) : 0.5105983E+00 (-0.9778677E-02) number of electron 674.0000010 magnetization 29.0638402 augmentation part 199.9396262 magnetization 21.6244016 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.101230 electrons x Angstroem Tr[quadrupol] -14421.144082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 3.274927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44956E+00 rms(broyden)= 0.44955E+00 rms(prec ) = 0.46058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 6.2071 3.4422 2.1968 1.5353 1.5353 0.9260 0.9260 0.5717 0.5717 0.7019 0.7019 0.5205 0.1209 0.3431 0.3144 0.3144 0.2807 0.2482 0.2068 0.1987 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92691989 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404188.00246371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56228785 PAW double counting = 61605.27695755 -59981.01333183 entropy T*S EENTRO = -0.02091018 eigenvalues EBANDS = -2366.80294785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94369224 eV energy without entropy = -410.92278206 energy(sigma->0) = -410.93672218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12837 total energy-change (2. order) :-0.1891765E+00 (-0.1314623E-01) number of electron 674.0000010 magnetization 33.8609103 augmentation part 199.9597674 magnetization 25.1372582 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.106671 electrons x Angstroem Tr[quadrupol] -14420.880854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 3.450943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50643E+00 rms(broyden)= 0.50642E+00 rms(prec ) = 0.51639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 6.2063 5.3945 2.2177 1.5698 1.5698 0.9965 0.9965 0.5719 0.5719 0.7269 0.7269 0.5613 0.1209 0.3597 0.3211 0.3102 0.2927 0.2498 0.1986 0.2067 0.2283 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10290283 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404185.38000337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68111104 PAW double counting = 61613.60061583 -59989.33416935 entropy T*S EENTRO = -0.00941135 eigenvalues EBANDS = -2369.92371037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13286870 eV energy without entropy = -411.12345735 energy(sigma->0) = -411.12973158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13111 total energy-change (2. order) : 0.4580675E+00 (-0.1603166E-01) number of electron 674.0000010 magnetization 30.2540036 augmentation part 199.9626038 magnetization 20.2032402 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.150254 electrons x Angstroem Tr[quadrupol] -14420.032765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction 4.860921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68064E+00 rms(broyden)= 0.68063E+00 rms(prec ) = 0.68741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 6.7345 3.8610 2.1644 1.5856 1.5856 0.9967 0.9967 0.5719 0.5719 0.7324 0.7324 0.5762 0.3281 0.1209 0.3568 0.3211 0.3068 0.3014 0.2494 0.2350 0.2067 0.1987 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51255258 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404175.45238062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55067748 PAW double counting = 61651.03917471 -60026.86952147 entropy T*S EENTRO = -0.00466311 eigenvalues EBANDS = -2381.58043681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67480119 eV energy without entropy = -410.67013808 energy(sigma->0) = -410.67324682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.7802723E+00 (-0.8450104E-02) number of electron 674.0000010 magnetization 20.2752132 augmentation part 199.9573531 magnetization 11.0770836 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.066929 electrons x Angstroem Tr[quadrupol] -14421.176834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 2.165256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59373E+00 rms(broyden)= 0.59373E+00 rms(prec ) = 0.60673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 9.1867 1.7785 1.7785 2.0712 1.7234 1.7234 1.0223 1.0223 0.7373 0.7373 0.5720 0.5720 0.5973 0.1209 0.3843 0.3240 0.3097 0.3097 0.2715 0.2476 0.1987 0.2065 0.2137 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81741704 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404189.97756056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59916083 PAW double counting = 61627.31413399 -60003.20371553 entropy T*S EENTRO = -0.01038011 eigenvalues EBANDS = -2364.12392523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45507352 eV energy without entropy = -411.44469341 energy(sigma->0) = -411.45161348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15357 total energy-change (2. order) :-0.8325507E+00 (-0.8648334E-01) number of electron 674.0000010 magnetization 12.6218958 augmentation part 199.9025841 magnetization 7.5031297 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.251778 electrons x Angstroem Tr[quadrupol] -14425.027305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001855 eV added-field ion interaction -7.394133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57599E+00 rms(broyden)= 0.57596E+00 rms(prec ) = 0.58337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 13.4874 2.0162 2.0162 2.1286 1.8328 1.8328 1.0452 1.0452 0.5720 0.5720 0.7242 0.7242 0.5598 0.5598 0.1209 0.3453 0.3212 0.3212 0.3033 0.2546 0.2472 0.2068 0.1723 0.1988 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25630510 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404237.13227321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48240256 PAW double counting = 61575.34703072 -59951.74471021 entropy T*S EENTRO = -0.02972935 eigenvalues EBANDS = -2306.59644590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28762425 eV energy without entropy = -412.25789490 energy(sigma->0) = -412.27771446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14246 total energy-change (2. order) :-0.1164162E+01 (-0.3670412E-01) number of electron 674.0000010 magnetization 7.1258743 augmentation part 199.8588825 magnetization 5.1330907 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.429612 electrons x Angstroem Tr[quadrupol] -14426.962567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005400 eV added-field ion interaction -27.998408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56267E+00 rms(broyden)= 0.56265E+00 rms(prec ) = 0.57052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 15.8525 2.0592 2.0592 2.1058 1.8535 1.8535 1.0358 1.0358 0.5720 0.5720 0.7085 0.7085 0.5537 0.5537 0.4238 0.1209 0.3344 0.3344 0.3094 0.2861 0.2565 0.2450 0.2068 0.1987 0.1722 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.64848470 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404264.92157956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23503492 PAW double counting = 61513.12538597 -59889.71800425 entropy T*S EENTRO = -0.00311377 eigenvalues EBANDS = -2257.94779062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45178656 eV energy without entropy = -413.44867279 energy(sigma->0) = -413.45074864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.7223201E+00 (-0.1259575E-01) number of electron 674.0000010 magnetization 6.0197219 augmentation part 199.8922774 magnetization 4.9625113 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.563505 electrons x Angstroem Tr[quadrupol] -14429.018585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009290 eV added-field ion interaction -19.911417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36535E+00 rms(broyden)= 0.36535E+00 rms(prec ) = 0.37527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 15.9789 2.0611 2.0611 2.0996 1.8589 1.8589 1.0305 1.0305 0.5720 0.5720 0.7116 0.7116 0.5523 0.5523 0.1209 0.3934 0.3350 0.3350 0.3083 0.2660 0.2660 0.2447 0.2069 0.1986 0.1720 0.1899 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.73158535 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404272.13947141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41876377 PAW double counting = 61479.72650946 -59856.57820770 entropy T*S EENTRO = 0.01588268 eigenvalues EBANDS = -2258.47896483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17410664 eV energy without entropy = -414.18998931 energy(sigma->0) = -414.17940086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.2668273E+00 (-0.1281964E-02) number of electron 674.0000010 magnetization 5.9044825 augmentation part 199.9076087 magnetization 4.9494953 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.583156 electrons x Angstroem Tr[quadrupol] -14429.507205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009949 eV added-field ion interaction -11.906169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31103E+00 rms(broyden)= 0.31103E+00 rms(prec ) = 0.32201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 16.1917 2.1355 2.1355 2.0662 1.8795 1.8795 1.0302 1.0302 0.7270 0.7270 0.5721 0.5721 0.5630 0.5630 0.5878 0.5878 0.1209 0.3580 0.3217 0.3217 0.3119 0.2870 0.2529 0.2441 0.2067 0.1987 0.1722 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.73617426 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404269.31540264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11695530 PAW double counting = 61483.07971405 -59860.07216453 entropy T*S EENTRO = 0.01174577 eigenvalues EBANDS = -2269.12775225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44093399 eV energy without entropy = -414.45267976 energy(sigma->0) = -414.44484924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10487 total energy-change (2. order) :-0.1433437E+00 (-0.1019446E-02) number of electron 674.0000010 magnetization 5.9656086 augmentation part 199.9281703 magnetization 5.0512229 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.563619 electrons x Angstroem Tr[quadrupol] -14429.555108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009294 eV added-field ion interaction -8.144020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30485E+00 rms(broyden)= 0.30485E+00 rms(prec ) = 0.31766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 17.6415 2.2895 2.2895 2.0078 2.0078 1.8027 1.0526 1.0526 0.9315 0.9315 0.5720 0.5720 0.7202 0.7202 0.6222 0.6222 0.1209 0.3776 0.3355 0.3181 0.3181 0.2965 0.2526 0.2453 0.2068 0.1987 0.1723 0.1919 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49897951 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404262.75989490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94071491 PAW double counting = 61495.90148252 -59873.07446409 entropy T*S EENTRO = 0.01084685 eigenvalues EBANDS = -2279.23173849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58427765 eV energy without entropy = -414.59512450 energy(sigma->0) = -414.58789327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12205 total energy-change (2. order) :-0.4225964E+00 (-0.3657011E-02) number of electron 674.0000010 magnetization 4.8664515 augmentation part 199.9995828 magnetization 4.0017262 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.466790 electrons x Angstroem Tr[quadrupol] -14428.275749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006375 eV added-field ion interaction -23.457692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27943E+00 rms(broyden)= 0.27942E+00 rms(prec ) = 0.30872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 19.3533 2.1449 2.1449 2.2605 2.2605 1.4459 1.1253 1.1253 1.1118 1.1118 0.5719 0.5719 0.6530 0.6530 0.6548 0.6548 0.4827 0.1209 0.3541 0.3168 0.3168 0.3020 0.3020 0.2513 0.2446 0.2067 0.1987 0.1912 0.1722 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.18822581 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404240.70154151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34755789 PAW double counting = 61539.57452682 -59917.44516134 entropy T*S EENTRO = 0.01111829 eigenvalues EBANDS = -2285.11139607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00687407 eV energy without entropy = -415.01799236 energy(sigma->0) = -415.01058016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.1283850E+00 (-0.2179620E-02) number of electron 674.0000010 magnetization 3.6833356 augmentation part 200.0654621 magnetization 2.9596942 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.445889 electrons x Angstroem Tr[quadrupol] -14427.575889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005817 eV added-field ion interaction -29.059210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18661E+00 rms(broyden)= 0.18661E+00 rms(prec ) = 0.19455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 21.2478 2.4655 2.4655 1.9071 1.9071 1.4524 1.3525 1.3525 1.1081 1.1081 0.5719 0.5719 0.6517 0.6517 0.6629 0.6629 0.5079 0.4533 0.1209 0.3364 0.3364 0.3173 0.3008 0.2922 0.2513 0.2444 0.2067 0.1987 0.1911 0.1723 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.58726597 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404219.43537168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98119775 PAW double counting = 61566.73488482 -59945.23738592 entropy T*S EENTRO = 0.00726023 eigenvalues EBANDS = -2299.90290625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13525904 eV energy without entropy = -415.14251927 energy(sigma->0) = -415.13767911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.2618252E+00 (-0.1370306E-02) number of electron 674.0000010 magnetization 3.1893466 augmentation part 200.1052065 magnetization 2.6641684 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.428489 electrons x Angstroem Tr[quadrupol] -14426.983102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005371 eV added-field ion interaction -30.482139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13599E+00 rms(broyden)= 0.13599E+00 rms(prec ) = 0.14215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 21.8093 2.4376 2.4376 1.8590 1.8590 1.6372 1.4603 1.4603 1.1036 1.1036 0.5718 0.5718 0.6173 0.6173 0.6496 0.6496 0.5996 0.5996 0.1209 0.3689 0.3237 0.3237 0.3215 0.2864 0.2864 0.2509 0.2447 0.2067 0.1987 0.1911 0.1722 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.16478193 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404197.61519105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56317641 PAW double counting = 61569.26125227 -59948.01084618 entropy T*S EENTRO = 0.00286043 eigenvalues EBANDS = -2319.89291405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39708419 eV energy without entropy = -415.39994462 energy(sigma->0) = -415.39803767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.1544921E+00 (-0.7691557E-03) number of electron 674.0000010 magnetization 2.5322838 augmentation part 200.1153888 magnetization 2.0996372 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.395378 electrons x Angstroem Tr[quadrupol] -14426.589482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004573 eV added-field ion interaction -29.306284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14011E+00 rms(broyden)= 0.14011E+00 rms(prec ) = 0.15948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 21.9530 2.6634 2.6634 1.8088 1.8088 1.6770 1.4811 1.4811 1.1421 1.1421 0.5718 0.5718 0.6600 0.6600 0.7086 0.7086 0.6821 0.5881 0.1209 0.3951 0.3465 0.3316 0.3316 0.2995 0.2995 0.2581 0.2510 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.34143487 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404183.46851250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35669051 PAW double counting = 61558.59453702 -59937.26629619 entropy T*S EENTRO = 0.00189298 eigenvalues EBANDS = -2335.24111905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55157630 eV energy without entropy = -415.55346929 energy(sigma->0) = -415.55220730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.9088720E-01 (-0.1128440E-02) number of electron 674.0000010 magnetization 2.0767574 augmentation part 200.1352111 magnetization 1.7712352 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.339117 electrons x Angstroem Tr[quadrupol] -14425.917080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003364 eV added-field ion interaction -24.124315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12199E+00 rms(broyden)= 0.12199E+00 rms(prec ) = 0.14487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 22.0482 2.8848 2.8848 1.8051 1.8051 1.6667 1.4758 1.4758 1.0945 1.0945 0.6968 0.6968 0.5719 0.5719 0.7458 0.7458 0.7169 0.5972 0.1209 0.3919 0.3919 0.3364 0.3364 0.2998 0.2998 0.2932 0.2516 0.2439 0.2067 0.1987 0.2274 0.1911 0.1722 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.52461287 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404157.82836455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13912715 PAW double counting = 61564.47807300 -59943.25675123 entropy T*S EENTRO = 0.00053834 eigenvalues EBANDS = -2365.82949514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64246350 eV energy without entropy = -415.64300184 energy(sigma->0) = -415.64264295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.4900269E-01 (-0.8421901E-03) number of electron 674.0000010 magnetization 1.5675648 augmentation part 200.1527272 magnetization 1.3439168 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.294570 electrons x Angstroem Tr[quadrupol] -14425.262068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002539 eV added-field ion interaction -20.076422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88974E-01 rms(broyden)= 0.88971E-01 rms(prec ) = 0.10483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.3123 3.1402 3.1402 1.8207 1.8207 1.7416 1.4795 1.4795 1.3265 0.9186 0.9186 0.7736 0.5719 0.5719 0.6857 0.6857 0.6801 0.6801 0.4750 0.4750 0.1209 0.3427 0.3427 0.3149 0.3031 0.3031 0.2593 0.2511 0.2446 0.2067 0.1987 0.1911 0.1722 0.1733 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.57333193 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404135.05955073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98257640 PAW double counting = 61573.13251945 -59952.02450327 entropy T*S EENTRO = -0.00108418 eigenvalues EBANDS = -2392.42455184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69146619 eV energy without entropy = -415.69038201 energy(sigma->0) = -415.69110480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.1174010E+00 (-0.1370861E-02) number of electron 674.0000010 magnetization 1.2717575 augmentation part 200.1779667 magnetization 1.1397046 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.228701 electrons x Angstroem Tr[quadrupol] -14424.120556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -14.222380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59694E-01 rms(broyden)= 0.59689E-01 rms(prec ) = 0.63851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 22.5954 3.2318 3.2318 2.2913 1.8325 1.8325 1.4395 1.4395 1.3410 1.0072 1.0072 0.8157 0.5719 0.5719 0.7019 0.7019 0.6390 0.6390 0.5159 0.4268 0.4268 0.1209 0.3413 0.3413 0.3151 0.3008 0.3008 0.2558 0.2511 0.2443 0.2067 0.1987 0.1910 0.1722 0.1733 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42838260 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404098.99932884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72345602 PAW double counting = 61583.99520030 -59962.99411203 entropy T*S EENTRO = -0.00144027 eigenvalues EBANDS = -2434.09082100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80886719 eV energy without entropy = -415.80742692 energy(sigma->0) = -415.80838710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.1241639E+00 (-0.1026603E-02) number of electron 674.0000010 magnetization 0.9185189 augmentation part 200.1932038 magnetization 0.8252243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.162374 electrons x Angstroem Tr[quadrupol] -14422.916166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000771 eV added-field ion interaction -9.128731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51359E-01 rms(broyden)= 0.51355E-01 rms(prec ) = 0.52795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 23.0516 3.8865 2.8927 2.8927 1.8502 1.8502 1.4291 1.4291 1.2529 1.0595 1.0595 0.8042 0.8042 0.5719 0.5719 0.7329 0.6437 0.6437 0.5946 0.4917 0.4917 0.1209 0.3560 0.3279 0.3279 0.3059 0.2979 0.2918 0.2508 0.2508 0.2443 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52279002 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404065.28019928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50288350 PAW double counting = 61587.73047754 -59966.69810929 entropy T*S EENTRO = -0.00157931 eigenvalues EBANDS = -2472.83909033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93303110 eV energy without entropy = -415.93145179 energy(sigma->0) = -415.93250466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.1079959E+00 (-0.8217824E-03) number of electron 674.0000010 magnetization 0.4406598 augmentation part 200.2027365 magnetization 0.3790447 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.105595 electrons x Angstroem Tr[quadrupol] -14421.792817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction -5.306468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45188E-01 rms(broyden)= 0.45186E-01 rms(prec ) = 0.46840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 23.4152 5.1257 2.6608 2.6608 1.8614 1.8614 1.5092 1.5092 1.3979 1.0545 1.0545 0.9337 0.9337 0.5719 0.5719 0.6588 0.6588 0.6372 0.5977 0.5977 0.5643 0.4416 0.1209 0.3446 0.3446 0.3162 0.3030 0.3030 0.2801 0.2520 0.2482 0.2443 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34549837 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404036.91049626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33627664 PAW double counting = 61586.68652591 -59965.56144429 entropy T*S EENTRO = -0.00144673 eigenvalues EBANDS = -2505.06573668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04102700 eV energy without entropy = -416.03958027 energy(sigma->0) = -416.04054476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.6774305E-01 (-0.6043184E-03) number of electron 674.0000010 magnetization -0.0525285 augmentation part 200.2075356 magnetization -0.0621735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.071519 electrons x Angstroem Tr[quadrupol] -14420.891408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -3.167295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48197E-01 rms(broyden)= 0.48195E-01 rms(prec ) = 0.53665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 23.7102 6.9803 2.5936 2.5936 2.2135 1.8581 1.8581 1.4202 1.4202 1.0439 1.0439 1.0495 1.0495 0.5719 0.5719 0.6524 0.6524 0.6815 0.6685 0.6685 0.5156 0.1209 0.4188 0.3951 0.3529 0.3339 0.3109 0.3109 0.2967 0.2767 0.2513 0.2482 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48484838 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404016.52659462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23101502 PAW double counting = 61592.25592838 -59971.12879145 entropy T*S EENTRO = -0.00178082 eigenvalues EBANDS = -2527.55319099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10877005 eV energy without entropy = -416.10698923 energy(sigma->0) = -416.10817645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.7285141E-01 (-0.8376686E-03) number of electron 674.0000010 magnetization -0.1186823 augmentation part 200.2058662 magnetization -0.0746808 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.053153 electrons x Angstroem Tr[quadrupol] -14420.078420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -2.195358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48484E-01 rms(broyden)= 0.48483E-01 rms(prec ) = 0.55582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 23.6616 7.8286 2.8127 2.8127 2.2081 1.8573 1.8573 1.4286 1.4286 1.0336 1.0336 0.9847 0.9847 0.8374 0.5719 0.5719 0.6566 0.6566 0.6521 0.6521 0.5786 0.4677 0.4677 0.1209 0.3544 0.3316 0.3316 0.3175 0.3000 0.3000 0.2735 0.2518 0.2479 0.2441 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45685221 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404000.78686627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14520389 PAW double counting = 61601.02641104 -59979.91776045 entropy T*S EENTRO = -0.00174652 eigenvalues EBANDS = -2544.23351140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18162146 eV energy without entropy = -416.17987494 energy(sigma->0) = -416.18103929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.3628927E-01 (-0.2161965E-03) number of electron 674.0000010 magnetization -0.1315160 augmentation part 200.2027948 magnetization -0.0766781 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.061875 electrons x Angstroem Tr[quadrupol] -14420.035544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -2.370976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32999E-01 rms(broyden)= 0.32999E-01 rms(prec ) = 0.36167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 23.5944 8.4756 2.9134 2.9134 2.2458 1.8580 1.8580 1.4474 1.4474 1.0175 1.0175 1.0486 1.0486 0.8855 0.5719 0.5719 0.6635 0.6635 0.7432 0.6231 0.6231 0.4798 0.4798 0.4477 0.1209 0.3448 0.3448 0.3097 0.3097 0.3030 0.2964 0.2711 0.2514 0.2477 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28120438 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404001.12711895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12172142 PAW double counting = 61599.89456665 -59978.76666413 entropy T*S EENTRO = -0.00147617 eigenvalues EBANDS = -2543.74993999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21791074 eV energy without entropy = -416.21643457 energy(sigma->0) = -416.21741868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.3547444E-01 (-0.1809587E-03) number of electron 674.0000010 magnetization -0.1489581 augmentation part 200.1989683 magnetization -0.0882402 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072140 electrons x Angstroem Tr[quadrupol] -14420.031986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -2.764316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23541E-01 rms(broyden)= 0.23540E-01 rms(prec ) = 0.25381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 23.5843 9.0382 2.9420 2.9420 2.3998 1.8584 1.8584 1.4288 1.4288 1.2319 1.2319 1.0409 1.0409 0.8496 0.8496 0.5719 0.5719 0.6651 0.6651 0.6450 0.6450 0.5571 0.4817 0.4817 0.1209 0.3545 0.3502 0.3283 0.3199 0.3025 0.3025 0.2803 0.2614 0.2514 0.2475 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88782467 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404002.56306524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09902270 PAW double counting = 61598.46207039 -59977.32451439 entropy T*S EENTRO = -0.00131971 eigenvalues EBANDS = -2541.94319964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25338518 eV energy without entropy = -416.25206546 energy(sigma->0) = -416.25294527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11226 total energy-change (2. order) :-0.3696569E-01 (-0.1375702E-03) number of electron 674.0000010 magnetization -0.1552010 augmentation part 200.1936380 magnetization -0.0911031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.086033 electrons x Angstroem Tr[quadrupol] -14420.034403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -3.296678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20029E-01 rms(broyden)= 0.20029E-01 rms(prec ) = 0.22580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 23.6528 9.5511 3.0152 3.0152 2.4824 1.8587 1.8587 1.4751 1.4014 1.4014 1.2694 1.0664 1.0664 0.9116 0.9116 0.5719 0.5719 0.6643 0.6643 0.6519 0.6519 0.5864 0.4770 0.4770 0.4772 0.1209 0.3523 0.3324 0.3324 0.3076 0.3050 0.3050 0.2766 0.2546 0.2508 0.2440 0.2472 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35539799 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404004.61491929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07645671 PAW double counting = 61597.99117063 -59976.85743284 entropy T*S EENTRO = -0.00131737 eigenvalues EBANDS = -2539.36950274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29035087 eV energy without entropy = -416.28903350 energy(sigma->0) = -416.28991174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.3932053E-01 (-0.9986423E-04) number of electron 674.0000010 magnetization -0.1642352 augmentation part 200.1882371 magnetization -0.1053726 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100769 electrons x Angstroem Tr[quadrupol] -14420.064530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -3.861312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16259E-01 rms(broyden)= 0.16259E-01 rms(prec ) = 0.18866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 23.7734 10.2511 3.3026 3.3026 1.8594 1.8594 2.1162 2.1162 1.3798 1.3798 1.2843 1.0169 1.0169 1.0388 1.0388 0.5719 0.5719 0.6623 0.6623 0.6754 0.6754 0.6445 0.6229 0.4746 0.4746 0.1209 0.3788 0.3428 0.3428 0.3153 0.3153 0.2995 0.2995 0.2746 0.2529 0.2493 0.2440 0.2467 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79068371 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404007.23697564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05397769 PAW double counting = 61596.29891886 -59975.15798295 entropy T*S EENTRO = -0.00134827 eigenvalues EBANDS = -2536.20674087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32967140 eV energy without entropy = -416.32832314 energy(sigma->0) = -416.32922198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.4651967E-01 (-0.8355830E-04) number of electron 674.0000010 magnetization -0.1198776 augmentation part 200.1847258 magnetization -0.0675319 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.120587 electrons x Angstroem Tr[quadrupol] -14420.194749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -4.260948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12017E-01 rms(broyden)= 0.12016E-01 rms(prec ) = 0.13480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 23.7271 10.6731 2.8687 2.4835 1.8568 1.8568 1.9251 1.9251 1.2023 1.2023 0.9726 0.9726 0.6895 0.6895 0.7614 0.7614 0.7294 0.7294 0.4881 0.4881 0.5087 0.4426 0.1242 0.3678 0.1686 0.1723 0.1731 0.1913 0.1991 0.2068 0.3450 0.3314 0.3156 0.2981 0.2981 0.2739 0.2520 0.2440 0.2486 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39091914 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404011.31149299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02425244 PAW double counting = 61592.28445790 -59971.13278076 entropy T*S EENTRO = -0.00140042 eigenvalues EBANDS = -2531.75994243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37619107 eV energy without entropy = -416.37479065 energy(sigma->0) = -416.37572427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.1981441E-01 (-0.3915010E-04) number of electron 674.0000010 magnetization -0.0679043 augmentation part 200.1804735 magnetization -0.0295685 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.134922 electrons x Angstroem Tr[quadrupol] -14420.305909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -4.767480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73172E-02 rms(broyden)= 0.73158E-02 rms(prec ) = 0.81026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 23.6526 11.1908 3.1036 2.5513 1.8549 1.8549 1.9507 1.8533 1.2441 1.2441 1.0587 1.0587 0.8523 0.8523 0.6873 0.6873 0.7075 0.7075 0.5840 0.4870 0.4870 0.4498 0.1218 0.3971 0.3620 0.1686 0.1723 0.1731 0.1914 0.1991 0.2068 0.3301 0.3246 0.3144 0.2979 0.2881 0.2725 0.2521 0.2439 0.2484 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88427947 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404015.34547275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02405863 PAW double counting = 61588.43574168 -59967.25222272 entropy T*S EENTRO = -0.00142045 eigenvalues EBANDS = -2527.27076539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39600549 eV energy without entropy = -416.39458504 energy(sigma->0) = -416.39553201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) :-0.1208729E-01 (-0.1413821E-04) number of electron 674.0000010 magnetization -0.0325141 augmentation part 200.1792051 magnetization -0.0097584 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.143728 electrons x Angstroem Tr[quadrupol] -14420.363398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction -5.078634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63050E-02 rms(broyden)= 0.63044E-02 rms(prec ) = 0.83228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 23.5364 11.5408 3.4969 2.6553 1.8637 1.8637 1.9936 1.9936 1.3226 1.3226 1.1170 1.1170 0.8909 0.8909 0.6899 0.6899 0.7578 0.6604 0.6604 0.5761 0.4885 0.4885 0.4744 0.1243 0.3782 0.3602 0.1687 0.1723 0.1731 0.1914 0.2068 0.1990 0.3281 0.3281 0.3084 0.2990 0.2839 0.2722 0.2521 0.2440 0.2459 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57305436 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404017.26657404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01898870 PAW double counting = 61587.71784407 -59966.53412711 entropy T*S EENTRO = -0.00148134 eigenvalues EBANDS = -2525.04559347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40809278 eV energy without entropy = -416.40661144 energy(sigma->0) = -416.40759900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9058 total energy-change (2. order) :-0.3792747E-02 (-0.7559626E-05) number of electron 674.0000010 magnetization -0.0172336 augmentation part 200.1788513 magnetization -0.0042250 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.150273 electrons x Angstroem Tr[quadrupol] -14420.175429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -10.241885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47492E-02 rms(broyden)= 0.47489E-02 rms(prec ) = 0.62679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 23.5021 11.8086 3.9709 2.6962 1.8634 1.8634 2.1473 2.1473 1.3139 1.3139 1.1517 1.1517 0.9080 0.9080 0.8734 0.6923 0.6923 0.6689 0.6689 0.6015 0.4879 0.4879 0.4747 0.1244 0.4003 0.1687 0.1723 0.1731 0.1914 0.2068 0.1990 0.3610 0.3425 0.3384 0.3082 0.3082 0.2954 0.2820 0.2709 0.2521 0.2440 0.2458 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40974685 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404018.84474621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01917185 PAW double counting = 61587.09418187 -59965.90954323 entropy T*S EENTRO = -0.00148410 eigenvalues EBANDS = -2518.30900860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41188552 eV energy without entropy = -416.41040142 energy(sigma->0) = -416.41139082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8434 total energy-change (2. order) :-0.2121914E-02 (-0.5250866E-05) number of electron 674.0000010 magnetization -0.0185387 augmentation part 200.1791497 magnetization -0.0110689 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.156783 electrons x Angstroem Tr[quadrupol] -14420.111337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000719 eV added-field ion interaction -13.024424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32172E-02 rms(broyden)= 0.32169E-02 rms(prec ) = 0.42830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 23.5276 11.9583 4.2990 2.7045 1.8564 1.8564 2.1650 2.1650 1.3034 1.1820 1.1820 1.1973 1.1973 0.9130 0.9130 0.6944 0.6944 0.6486 0.6486 0.6538 0.5051 0.5051 0.5445 0.4674 0.1213 0.3789 0.3611 0.1686 0.1723 0.1731 0.1914 0.1990 0.2068 0.3338 0.3150 0.3150 0.2956 0.2956 0.2750 0.2676 0.2520 0.2440 0.2458 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.62714907 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404020.25928184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01959740 PAW double counting = 61586.40118064 -59965.21504553 entropy T*S EENTRO = -0.00148213 eigenvalues EBANDS = -2514.11592109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41400744 eV energy without entropy = -416.41252531 energy(sigma->0) = -416.41351339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7298 total energy-change (2. order) :-0.8003349E-03 (-0.2025603E-05) number of electron 674.0000010 magnetization 0.0182571 augmentation part 200.1794837 magnetization 0.0250079 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.159965 electrons x Angstroem Tr[quadrupol] -14420.092216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction -14.243331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27387E-02 rms(broyden)= 0.27385E-02 rms(prec ) = 0.36339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 15.5143 10.0610 3.8959 2.4717 1.4598 1.4598 1.9846 1.8618 1.6055 1.0192 1.0192 0.9372 0.9372 0.8074 0.6422 0.6422 0.6918 0.5749 0.5749 0.4213 0.4209 0.4209 0.3677 0.3560 0.1684 0.1722 0.1730 0.1909 0.2063 0.2063 0.3257 0.3112 0.2938 0.2869 0.2727 0.2371 0.2603 0.2510 0.2455 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.40821338 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404020.99450281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01975921 PAW double counting = 61586.27178604 -59965.08555062 entropy T*S EENTRO = -0.00148006 eigenvalues EBANDS = -2512.16282896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41480777 eV energy without entropy = -416.41332771 energy(sigma->0) = -416.41431442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6670 total energy-change (2. order) : 0.5745714E-03 (-0.1775663E-05) number of electron 674.0000010 magnetization -0.0035373 augmentation part 200.1799919 magnetization -0.0040639 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.160895 electrons x Angstroem Tr[quadrupol] -14420.099647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000757 eV added-field ion interaction -14.806233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17606E-02 rms(broyden)= 0.17603E-02 rms(prec ) = 0.19468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 15.4443 10.5872 3.9165 2.5734 1.6570 1.6570 1.9601 1.8194 1.5875 1.0415 1.0415 1.0252 1.0252 0.6703 0.6703 0.8071 0.7040 0.5823 0.5715 0.5715 0.4398 0.4095 0.3827 0.1480 0.3582 0.3444 0.1690 0.1732 0.1718 0.1919 0.2058 0.3218 0.3092 0.2939 0.2837 0.2727 0.2380 0.2538 0.2474 0.2474 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.84530187 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404021.69617400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02258429 PAW double counting = 61586.73160404 -59965.54607069 entropy T*S EENTRO = -0.00146643 eigenvalues EBANDS = -2510.89980832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41423320 eV energy without entropy = -416.41276677 energy(sigma->0) = -416.41374439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6632 total energy-change (2. order) :-0.7286701E-03 (-0.1007795E-05) number of electron 674.0000010 magnetization -0.0135467 augmentation part 200.1800514 magnetization -0.0104297 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.162993 electrons x Angstroem Tr[quadrupol] -14420.119765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -14.999255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10554E-02 rms(broyden)= 0.10550E-02 rms(prec ) = 0.12405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 15.8431 10.7365 4.0383 2.5750 1.6552 1.6552 1.9697 1.8459 1.5773 1.0664 1.0664 0.9995 0.9995 0.9864 0.8061 0.6586 0.6586 0.6381 0.5934 0.5934 0.4593 0.4157 0.4009 0.1485 0.3671 0.3584 0.1690 0.1718 0.1732 0.1918 0.2058 0.3362 0.3171 0.3082 0.2908 0.2836 0.2725 0.2340 0.2533 0.2483 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.65226026 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404022.22383841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02243473 PAW double counting = 61586.82901033 -59965.64548939 entropy T*S EENTRO = -0.00146849 eigenvalues EBANDS = -2510.17766695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41496187 eV energy without entropy = -416.41349338 energy(sigma->0) = -416.41447237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6633 total energy-change (2. order) :-0.4726156E-03 (-0.7319818E-06) number of electron 674.0000010 magnetization -0.0069309 augmentation part 200.1800734 magnetization -0.0025055 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.164523 electrons x Angstroem Tr[quadrupol] -14420.129146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction -15.140044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10721E-02 rms(broyden)= 0.10717E-02 rms(prec ) = 0.11903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 15.7649 10.9832 4.0746 2.5641 1.6307 1.6307 1.8955 1.8753 1.6360 1.5857 1.0537 1.0537 0.9507 0.9507 0.6663 0.6663 0.8076 0.6569 0.6569 0.5768 0.5768 0.4544 0.4264 0.1442 0.3935 0.3583 0.3583 0.1689 0.1719 0.1733 0.1919 0.2058 0.3260 0.3140 0.3002 0.2277 0.2868 0.2762 0.2697 0.2525 0.2475 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.51145646 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404022.54552425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02247867 PAW double counting = 61586.74293148 -59965.55859710 entropy T*S EENTRO = -0.00147255 eigenvalues EBANDS = -2509.71650325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41543449 eV energy without entropy = -416.41396194 energy(sigma->0) = -416.41494364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5615 total energy-change (2. order) :-0.2611177E-03 (-0.5104622E-06) number of electron 674.0000010 magnetization -0.0027123 augmentation part 200.1798992 magnetization 0.0001027 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.165298 electrons x Angstroem Tr[quadrupol] -14420.160438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction -14.718242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77113E-03 rms(broyden)= 0.77066E-03 rms(prec ) = 0.99122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 15.9931 11.1489 4.1146 2.5758 1.6209 1.6209 2.0639 2.0639 1.8744 1.5803 1.0618 1.0618 0.9726 0.9726 0.8296 0.8296 0.6663 0.6663 0.6910 0.5782 0.5782 0.4766 0.4593 0.1399 0.3926 0.3579 0.3579 0.3499 0.1688 0.1719 0.1733 0.2050 0.1920 0.3262 0.3126 0.2996 0.2265 0.2868 0.2761 0.2696 0.2522 0.2477 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.93325118 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404022.80427764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02292763 PAW double counting = 61586.79397445 -59965.60823984 entropy T*S EENTRO = -0.00147418 eigenvalues EBANDS = -2509.88165324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41569560 eV energy without entropy = -416.41422142 energy(sigma->0) = -416.41520421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5054 total energy-change (2. order) :-0.2337783E-03 (-0.3531749E-06) number of electron 674.0000010 magnetization -0.0052308 augmentation part 200.1797922 magnetization -0.0035062 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.165921 electrons x Angstroem Tr[quadrupol] -14420.194462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction -14.278622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36381E-03 rms(broyden)= 0.36279E-03 rms(prec ) = 0.42001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 11.4572 8.3654 4.2537 2.5024 2.5024 2.0077 1.5289 1.5289 1.4237 1.2403 1.1157 0.7872 0.7872 0.7888 0.7888 0.7228 0.7228 0.5992 0.5489 0.5489 0.1344 0.4585 0.1685 0.1719 0.1734 0.1915 0.3940 0.3551 0.3551 0.3251 0.3114 0.3114 0.2860 0.2879 0.2757 0.2690 0.2422 0.2463 0.2463 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.37286501 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404023.08523019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02328651 PAW double counting = 61586.85502351 -59965.66858995 entropy T*S EENTRO = -0.00147433 eigenvalues EBANDS = -2510.04160600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41592938 eV energy without entropy = -416.41445505 energy(sigma->0) = -416.41543794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4296 total energy-change (2. order) :-0.1688207E-03 (-0.1875955E-06) number of electron 674.0000010 magnetization -0.0038109 augmentation part 200.1797762 magnetization -0.0019829 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.166425 electrons x Angstroem Tr[quadrupol] -14420.226192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000810 eV added-field ion interaction -13.825476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38104E-03 rms(broyden)= 0.38009E-03 rms(prec ) = 0.40814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 11.4454 8.5938 4.2940 2.6180 2.6180 1.5078 1.5078 1.9072 1.6870 1.2579 1.1836 0.7905 0.7905 0.7975 0.7975 0.7364 0.7364 0.6369 0.5783 0.5783 0.4633 0.1292 0.4115 0.3914 0.3572 0.3572 0.1685 0.1719 0.1734 0.1915 0.3217 0.3075 0.2424 0.2456 0.2456 0.2477 0.2940 0.2849 0.2849 0.2684 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.82600645 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404023.29119230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02340349 PAW double counting = 61586.81795777 -59965.63152211 entropy T*S EENTRO = -0.00147645 eigenvalues EBANDS = -2510.28907110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41609820 eV energy without entropy = -416.41462175 energy(sigma->0) = -416.41560605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) :-0.9273650E-04 (-0.1892207E-06) number of electron 674.0000010 magnetization -0.0029253 augmentation part 200.1798163 magnetization -0.0015643 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.164577 electrons x Angstroem Tr[quadrupol] -14420.630688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction -5.815307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18255E-02 rms(broyden)= 0.18252E-02 rms(prec ) = 0.26736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 11.4304 8.9203 4.3750 2.6447 2.6447 1.5311 1.5311 1.9109 1.6945 1.2552 1.1682 0.7996 0.7996 0.9471 0.8205 0.7101 0.7101 0.7219 0.0217 0.5983 0.5983 0.4499 0.4499 0.4064 0.3850 0.3590 0.1684 0.1720 0.1732 0.1914 0.3394 0.3162 0.3071 0.2944 0.2422 0.2457 0.2457 0.2482 0.2673 0.2751 0.2751 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83619341 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404023.43181723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02357720 PAW double counting = 61586.82516047 -59965.63895983 entropy T*S EENTRO = -0.00147262 eigenvalues EBANDS = -2518.15866837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41619094 eV energy without entropy = -416.41471832 energy(sigma->0) = -416.41570006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3165362E-05 (-0.3924321E-07) number of electron 674.0000010 magnetization -0.0029253 augmentation part 200.1798163 magnetization -0.0015643 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.163575 electrons x Angstroem Tr[quadrupol] -14420.828441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction -1.875529 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.77598094 Ewald energy TEWEN = 354099.17916273 -Hartree energ DENC = -404023.40756814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02352231 PAW double counting = 61586.82192307 -59965.63567112 entropy T*S EENTRO = -0.00147156 eigenvalues EBANDS = -2522.12270564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41619410 eV energy without entropy = -416.41472254 energy(sigma->0) = -416.41570358 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.75793 E6 (eV) : -19.9643 E8 (eV) : -17.7937 % E8 : 47.13 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 389623.86591389091.43174************ -325.28416 -162.59151 -17.41242 Hartree399889.68042399438.30344************ -236.10578 -149.40772 19.66827 E(xc) -2991.38148 -2991.51072 -3010.33942 -0.34721 -0.19720 -0.11983 Local ************************807744.75961 546.35372 305.01966 -4.41684 n-local 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-.438E+01 -.210E-03 0.966E-04 -.265E-01 ----------------------------------------------------------------------------------------------- -.854E+02 -.615E+02 -.193E+02 -.256E-12 -.142E-12 -.136E-10 0.854E+02 0.615E+02 0.127E+02 -.580E-03 0.262E-02 0.657E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00007 6.36562 0.02461 0.007915 0.005144 -0.027260 9.61765 8.76564 0.01919 0.009423 -0.007640 -0.006618 8.23249 6.36693 0.02655 -0.000764 -0.005841 -0.031669 6.84362 8.76571 0.02921 -0.006531 0.001931 -0.014340 12.38604 3.96550 0.02743 0.005362 -0.002426 -0.027422 11.00350 1.56262 0.03702 -0.004808 -0.003077 -0.020044 9.61657 3.96510 0.02899 0.005862 -0.004585 -0.028153 2.68907 1.56562 0.02645 -0.008027 0.000883 -0.000990 15.15901 8.76642 0.03351 -0.001079 -0.005526 -0.016768 13.77050 6.36690 0.02084 0.009582 0.002324 -0.017575 12.38625 8.76595 0.02455 0.006430 -0.002908 -0.012163 5.45980 6.36604 0.02195 -0.013625 0.002021 -0.036040 8.22986 1.56350 0.03151 -0.000252 -0.013037 -0.019489 6.84708 3.96288 0.02732 -0.007381 -0.001452 -0.044025 5.45805 1.56257 0.02769 0.014600 0.002744 -0.008735 4.07220 3.96290 0.02206 0.000107 0.005303 -0.035220 12.38602 7.16214 2.31874 0.020766 -0.000522 0.010752 11.00191 4.75888 2.32135 0.030987 -0.000227 -0.024367 9.61970 7.16228 2.31958 0.000671 0.011696 -0.033528 13.77147 4.76016 2.31172 0.007253 0.006988 -0.018882 11.00420 9.56109 2.32395 0.000879 -0.006026 0.000334 4.07787 2.36011 2.32359 -0.018578 0.006463 -0.030939 8.23467 9.56442 2.31441 -0.011729 0.023720 -0.013269 12.38997 2.35936 2.32616 0.022136 -0.001743 -0.007045 8.23363 4.75660 2.31826 -0.012038 0.023346 -0.075818 6.84423 7.16083 2.31578 -0.009115 0.018083 -0.051960 5.45820 4.75806 2.30536 -0.017537 0.006763 -0.039103 15.15861 7.16099 2.31678 -0.008524 0.001509 -0.022742 9.61679 2.35796 2.32694 0.019837 -0.017931 -0.038593 13.77248 9.56303 2.32797 0.000444 -0.027521 -0.004130 6.84803 2.35834 2.32554 -0.027572 -0.008307 -0.046763 16.54497 9.55971 2.33506 0.012122 -0.015847 -0.010712 5.45565 3.14793 4.56258 0.005382 0.019385 0.039587 4.06580 5.55494 4.54681 -0.000111 -0.001927 0.012813 2.67769 3.15106 4.57421 0.044350 0.012619 0.018267 12.38150 5.55330 4.57328 0.015151 -0.007773 -0.007566 6.84268 0.75476 4.58859 0.002139 -0.010452 -0.005384 11.00264 7.95665 4.58327 0.001775 0.007460 0.009858 4.07301 0.75665 4.58369 -0.002131 0.021666 0.009028 13.77332 7.96515 4.57678 0.000843 -0.008847 -0.000980 9.62532 5.55424 4.56595 -0.014421 0.041135 -0.047414 8.24447 3.14489 4.56945 -0.039422 0.022344 -0.105082 6.84759 5.55998 4.54059 0.012917 0.002084 0.015151 11.01097 3.14360 4.57922 0.021038 -0.007752 -0.040299 8.23171 7.98145 4.55654 -0.001968 -0.016548 0.021739 1.30208 0.75621 4.58896 -0.001359 0.011007 -0.003941 5.45905 7.96314 4.58079 0.006000 -0.018496 -0.009123 9.62025 0.75272 4.59294 -0.004875 -0.001552 -0.009562 6.83727 3.94030 6.79400 0.044941 0.021166 0.141875 5.45455 1.54018 6.89412 0.005489 0.035456 -0.066124 4.04489 3.94078 6.83081 0.057138 0.040768 0.030079 8.23191 1.54148 6.87838 0.000628 0.039051 0.015417 5.45841 6.36385 6.81313 -0.003396 -0.015083 0.026772 15.15532 8.75340 6.89606 -0.006879 0.006531 -0.023573 13.75172 6.36274 6.84022 0.032442 -0.008845 0.016590 12.38307 8.75402 6.89083 0.017738 0.011000 -0.009110 2.67975 1.54577 6.88896 0.009964 0.009192 -0.009601 12.38317 3.95124 6.88820 0.004733 0.000176 -0.046638 11.00142 1.54675 6.89850 -0.002604 0.013623 -0.030344 9.64124 3.94690 6.83471 -0.053516 0.007360 0.041607 9.62160 8.76552 6.88704 -0.025747 -0.021579 -0.024753 8.25632 6.39483 6.80515 -0.023587 0.029150 -0.180206 6.84637 8.76462 6.89157 0.019999 -0.027290 -0.047239 11.00485 6.35587 6.89155 -0.005826 0.016797 -0.052423 8.26792 4.04888 9.65735 -0.093828 0.194884 -1.762040 8.29655 5.46580 8.74642 0.301869 0.188815 -0.208060 5.54948 4.80417 9.53996 -0.413525 0.352467 -0.088902 4.73516 6.15166 9.49873 0.004394 0.026437 0.117184 7.71506 4.82605 9.23097 -0.166699 -0.365928 0.674246 4.69889 5.21284 9.23859 0.353523 -0.306557 0.244456 8.38441 3.27207 10.89925 0.965383 0.321313 0.870250 6.41437 4.37664 11.66485 -0.115448 0.904335 0.562505 7.83707 4.56143 11.42470 -0.979316 -1.531895 0.664214 ----------------------------------------------------------------------------------- total drift: -0.000405 -0.000125 0.012368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1741267184 eV energy without entropy= -454.1726551559 energy(sigma->0) = -454.17363620 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.214 7.203 7.792 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.203 7.793 6 0.377 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.792 12 0.375 0.214 7.204 7.792 13 0.376 0.214 7.203 7.792 14 0.375 0.214 7.203 7.793 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 7.838 19 0.366 0.274 7.198 7.837 20 0.366 0.274 7.199 7.839 21 0.365 0.273 7.199 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.840 26 0.366 0.274 7.198 7.839 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.199 7.838 29 0.366 0.275 7.198 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.275 7.198 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.194 7.837 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.198 7.841 42 0.367 0.277 7.198 7.842 43 0.368 0.276 7.199 7.843 44 0.367 0.276 7.198 7.841 45 0.367 0.274 7.202 7.842 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.199 7.838 49 0.368 0.216 7.216 7.800 50 0.374 0.212 7.207 7.793 51 0.367 0.213 7.209 7.789 52 0.375 0.214 7.204 7.793 53 0.368 0.217 7.211 7.796 54 0.374 0.213 7.205 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.216 7.201 7.792 57 0.376 0.215 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.792 60 0.377 0.218 7.213 7.808 61 0.377 0.217 7.200 7.794 62 0.385 0.226 7.225 7.835 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.794 65 1.115 0.820 0.375 2.311 66 1.162 0.681 0.347 2.191 67 1.148 0.617 0.339 2.104 68 1.177 0.630 0.351 2.159 69 0.150 0.636 0.000 0.787 70 0.148 0.638 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.526 0.691 0.100 1.316 -------------------------------------------------- tot 29.44 21.62 462.40 513.46 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 -0.000 0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5395.374 User time (sec): 4428.564 System time (sec): 966.809 Elapsed time (sec): 5400.003 Maximum memory used (kb): 206220. Average memory used (kb): N/A Minor page faults: 547374 Major page faults: 10 Voluntary context switches: 3160