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 2024.09.28 09:52:09 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 9 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 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- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 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 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78 62 2.79 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.73 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 66 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.235- 66 2.25 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.05 66 0.461 0.551 0.304- 69 1.04 65 2.00 62 2.25 49 2.73 60 2.77 67 0.244 0.508 0.331- 70 0.99 68 1.55 68 0.103 0.647 0.330- 70 0.97 67 1.55 69 0.419 0.562 0.336- 66 1.04 70 0.152 0.555 0.316- 68 0.97 67 0.99 71 0.605 0.342 0.363- 65 0.97 72 0.336 0.466 0.392- 73 0.461 0.478 0.386- 65 2.05 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660725580 0.663016250 0.000713240 0.410958430 0.913065460 0.000576500 0.410912940 0.663111090 0.000770120 0.160743170 0.913077300 0.001010710 0.910670510 0.412902630 0.000735960 0.911048870 0.162708630 0.001080860 0.660967860 0.412919010 0.000848490 0.160912470 0.162959090 0.000672130 0.910798330 0.913030710 0.001170150 0.910498650 0.663201540 0.000614210 0.660680340 0.913003430 0.000818900 0.160770160 0.663090680 0.000648620 0.660950490 0.162747130 0.000950590 0.411095100 0.412824810 0.000768080 0.411000540 0.162795670 0.000868670 0.160879470 0.412854430 0.000554760 0.744310440 0.745791530 0.079788860 0.744606210 0.495428300 0.079839980 0.494360550 0.746119940 0.079713730 0.994329820 0.495709110 0.079395140 0.494502330 0.995696280 0.079992670 0.244621120 0.245756680 0.079731420 0.244561280 0.996135880 0.079711020 0.994915590 0.245302310 0.079901870 0.494522620 0.495739950 0.079693610 0.244250880 0.745754080 0.079783560 0.244463800 0.495553460 0.079454620 0.994572800 0.745527940 0.079853700 0.744949850 0.245179450 0.079963510 0.744367550 0.995645030 0.080126130 0.494572170 0.245577360 0.079930720 0.994941620 0.994885620 0.080476710 0.328416390 0.328049930 0.157338100 0.077823660 0.578065120 0.156770780 0.077638030 0.328049870 0.157260240 0.827832250 0.577938570 0.157246940 0.578131320 0.078601160 0.157879030 0.577944650 0.828509400 0.157696410 0.327775640 0.078812280 0.157685470 0.827680420 0.829055980 0.157586460 0.578529970 0.578170640 0.157277450 0.579215780 0.328005990 0.157403380 0.327999120 0.578384320 0.157011070 0.828556840 0.327507040 0.157717630 0.327338880 0.829809900 0.157187050 0.077886070 0.078271700 0.157900850 0.078555030 0.827438620 0.158313620 0.828437120 0.078060090 0.158074490 0.413012550 0.409570750 0.235704020 0.411686530 0.160467190 0.236945100 0.160470610 0.409293460 0.235197870 0.661817330 0.160840480 0.237189940 0.161625540 0.660127720 0.236323390 0.910881020 0.911407500 0.237310640 0.909346500 0.661848610 0.235466530 0.661063070 0.911536140 0.237043350 0.161169820 0.160538670 0.236937220 0.910712000 0.411014490 0.236714280 0.911333690 0.160993830 0.237304450 0.662067150 0.410977070 0.236974830 0.411315170 0.911636840 0.236845870 0.412115740 0.662357090 0.235473280 0.161578480 0.911661930 0.237091000 0.661309930 0.661530100 0.236781900 0.577254430 0.361981950 0.331227850 0.460830460 0.550821130 0.303685920 0.244111880 0.507674390 0.330996480 0.103307220 0.646833760 0.330416380 0.419235880 0.562445680 0.336464120 0.151626880 0.555011530 0.316122400 0.604909020 0.341604030 0.363069820 0.336214120 0.465901810 0.392013710 0.460946390 0.478401920 0.385972860 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66072558 0.66301625 0.00071324 0.41095843 0.91306546 0.00057650 0.41091294 0.66311109 0.00077012 0.16074317 0.91307730 0.00101071 0.91067051 0.41290263 0.00073596 0.91104887 0.16270863 0.00108086 0.66096786 0.41291901 0.00084849 0.16091247 0.16295909 0.00067213 0.91079833 0.91303071 0.00117015 0.91049865 0.66320154 0.00061421 0.66068034 0.91300343 0.00081890 0.16077016 0.66309068 0.00064862 0.66095049 0.16274713 0.00095059 0.41109510 0.41282481 0.00076808 0.41100054 0.16279567 0.00086867 0.16087947 0.41285443 0.00055476 0.74431044 0.74579153 0.07978886 0.74460621 0.49542830 0.07983998 0.49436055 0.74611994 0.07971373 0.99432982 0.49570911 0.07939514 0.49450233 0.99569628 0.07999267 0.24462112 0.24575668 0.07973142 0.24456128 0.99613588 0.07971102 0.99491559 0.24530231 0.07990187 0.49452262 0.49573995 0.07969361 0.24425088 0.74575408 0.07978356 0.24446380 0.49555346 0.07945462 0.99457280 0.74552794 0.07985370 0.74494985 0.24517945 0.07996351 0.74436755 0.99564503 0.08012613 0.49457217 0.24557736 0.07993072 0.99494162 0.99488562 0.08047671 0.32841639 0.32804993 0.15733810 0.07782366 0.57806512 0.15677078 0.07763803 0.32804987 0.15726024 0.82783225 0.57793857 0.15724694 0.57813132 0.07860116 0.15787903 0.57794465 0.82850940 0.15769641 0.32777564 0.07881228 0.15768547 0.82768042 0.82905598 0.15758646 0.57852997 0.57817064 0.15727745 0.57921578 0.32800599 0.15740338 0.32799912 0.57838432 0.15701107 0.82855684 0.32750704 0.15771763 0.32733888 0.82980990 0.15718705 0.07788607 0.07827170 0.15790085 0.07855503 0.82743862 0.15831362 0.82843712 0.07806009 0.15807449 0.41301255 0.40957075 0.23570402 0.41168653 0.16046719 0.23694510 0.16047061 0.40929346 0.23519787 0.66181733 0.16084048 0.23718994 0.16162554 0.66012772 0.23632339 0.91088102 0.91140750 0.23731064 0.90934650 0.66184861 0.23546653 0.66106307 0.91153614 0.23704335 0.16116982 0.16053867 0.23693722 0.91071200 0.41101449 0.23671428 0.91133369 0.16099383 0.23730445 0.66206715 0.41097707 0.23697483 0.41131517 0.91163684 0.23684587 0.41211574 0.66235709 0.23547328 0.16157848 0.91166193 0.23709100 0.66130993 0.66153010 0.23678190 0.57725443 0.36198195 0.33122785 0.46083046 0.55082113 0.30368592 0.24411188 0.50767439 0.33099648 0.10330722 0.64683376 0.33041638 0.41923588 0.56244568 0.33646412 0.15162688 0.55501153 0.31612240 0.60490902 0.34160403 0.36306982 0.33621412 0.46590181 0.39201371 0.46094639 0.47840192 0.38597286 position of ions in cartesian coordinates (Angst): 11.00079443 6.36597456 0.02072134 9.61778635 8.76683111 0.01674872 8.23167270 6.36688517 0.02237384 6.84374072 8.76694480 0.02936356 12.38541648 3.96449957 0.02138141 11.00267364 1.56225281 0.03140159 9.61707926 3.96465684 0.02465068 2.68737568 1.56465761 0.01952700 15.15926812 8.76649746 0.03399568 13.77103033 6.36775363 0.01784428 12.38608404 8.76623553 0.02379102 5.45825187 6.36668920 0.01884398 8.23007162 1.56262247 0.02761693 6.84624306 3.96375238 0.02231458 5.45917090 1.56308853 0.02523696 4.07229189 3.96403678 0.01611712 12.38635186 7.16074441 2.31805886 11.00175523 4.75687278 2.31954402 9.61700324 7.16389765 2.31587615 13.77197228 4.75956899 2.30662035 11.00208886 9.56021393 2.32398003 4.07442923 2.35964167 2.31639009 8.23345462 9.56443476 2.31579742 12.39034933 2.35527902 2.32134208 8.23083139 4.75986510 2.31529162 6.84203451 7.16038483 2.31790488 5.45742075 4.75807451 2.30834838 15.15952412 7.15821354 2.31994262 9.61832339 2.35409938 2.32313287 13.77203517 9.55972185 2.32785737 6.84461718 2.35791992 2.32218024 16.54591478 9.55243035 2.33804256 5.45964735 3.14978329 4.57105136 4.06729756 5.55031320 4.55456935 2.67929271 3.14978272 4.56878934 12.38186539 5.54909813 4.56840294 6.84540497 0.75469189 4.58676668 11.00041347 7.95496304 4.58146113 4.07090721 0.75671896 4.58114330 13.77223862 7.96021105 4.57826682 9.61916270 5.55132636 4.56928933 8.23999123 3.14936140 4.57294790 6.84273704 5.55337801 4.56155035 11.00164443 3.14457072 4.58207762 8.22918191 7.96744984 4.56666299 1.29741016 0.75152856 4.58740061 5.45779547 7.94468190 4.59939257 9.61752066 0.74949678 4.59244527 6.84946292 3.93250840 6.84777038 5.45386859 1.54073154 6.88382675 4.04801884 3.92984599 6.83306551 8.22911277 1.54431570 6.89093994 5.45131036 6.33824023 6.86576458 15.15118671 8.75091215 6.89444657 13.75075666 6.35476342 6.84087073 12.38219348 8.75214729 6.88668115 2.67681142 1.54141786 6.88359782 12.37540967 3.94637053 6.87712087 10.99632550 1.54578809 6.89426674 9.61850194 3.94601124 6.88469048 9.61382201 8.75311417 6.88094388 8.24082827 6.35964561 6.84106683 6.84515568 8.75335507 6.88806550 10.99903466 6.35170524 6.87908540 8.40658994 3.47558281 9.62296808 8.16262953 5.28872905 8.82280858 5.52071081 4.87445406 9.61624623 4.73104666 6.21059779 9.59939292 7.76591473 5.40034259 9.77509436 4.75774999 5.32896332 9.18411832 8.60022962 3.27992348 10.54805413 6.31027486 4.47337312 11.38894395 7.76246264 4.59339338 11.21344269 -------------------------------------------------------------------------------------------------------- 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 4611 (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) : 0.4225291E+04 (-0.2538868E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.444358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741188 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404383.47704583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85075447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00085162 eigenvalues EBANDS = 2473.01452370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.29103629 eV energy without entropy = 4225.29188791 energy(sigma->0) = 4225.29132017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4330095E+04 (-0.3929942E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.444358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741188 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404383.47704583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85075447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00175451 eigenvalues EBANDS = -1857.07969154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.80408183 eV energy without entropy = -104.80232733 energy(sigma->0) = -104.80349700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3214994E+03 (-0.3012583E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.444358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741188 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404383.47704583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85075447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00603240 eigenvalues EBANDS = -2178.58687635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.30347974 eV energy without entropy = -426.30951214 energy(sigma->0) = -426.30549054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8505118E+01 (-0.8397780E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.444358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741188 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404383.47704583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85075447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00931704 eigenvalues EBANDS = -2187.09527916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80859792 eV energy without entropy = -434.81791495 energy(sigma->0) = -434.81170359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2824102E+00 (-0.2816464E+00) number of electron 674.0000010 magnetization 69.7806327 augmentation part 188.6936056 magnetization 54.6687576 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.444358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98929E+01 rms(broyden)= 0.98924E+01 rms(prec ) = 0.99616E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741188 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404383.47704583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85075447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00937601 eigenvalues EBANDS = -2187.37774835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09100813 eV energy without entropy = -435.10038414 energy(sigma->0) = -435.09413347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.5748702E+02 (-0.1154242E+02) number of electron 674.0000010 magnetization 66.5698705 augmentation part 198.5611570 magnetization 48.0155673 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.176068 electrons x Angstroem Tr[quadrupol] -14331.022159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000907 eV added-field ion interaction 1.499386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67928E+01 rms(broyden)= 0.67927E+01 rms(prec ) = 0.70178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15080598 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403648.12741920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.43066296 PAW double counting = 52020.36191032 -50311.53431876 entropy T*S EENTRO = 0.00130196 eigenvalues EBANDS = -2785.28124766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60398440 eV energy without entropy = -377.60528636 energy(sigma->0) = -377.60441838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) :-0.1570067E+03 (-0.1906281E+02) number of electron 674.0000010 magnetization 63.8738102 augmentation part 193.0813734 magnetization 51.3012029 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.571824 electrons x Angstroem Tr[quadrupol] -14351.194701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.193505 eV added-field ion interaction -44.921651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96429E+01 rms(broyden)= 0.96427E+01 rms(prec ) = 0.11350E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 1.3759 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.53717165 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404416.55961021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.63641260 PAW double counting = 56946.93723574 -55282.62845549 entropy T*S EENTRO = -0.00311384 eigenvalues EBANDS = -2068.92466593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -534.61070549 eV energy without entropy = -534.60759165 energy(sigma->0) = -534.60966754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.6366730E+02 (-0.8973823E+01) number of electron 674.0000010 magnetization 62.4218443 augmentation part 198.9459729 magnetization 49.3095101 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.674649 electrons x Angstroem Tr[quadrupol] -14346.680357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.209287 eV added-field ion interaction 78.638397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74367E+01 rms(broyden)= 0.74361E+01 rms(prec ) = 0.93919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 1.6286 0.4654 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.08143765 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403938.67427231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28182992 PAW double counting = 59875.09401836 -58244.02134288 entropy T*S EENTRO = -0.00354042 eigenvalues EBANDS = -2577.09585665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -470.94340633 eV energy without entropy = -470.93986591 energy(sigma->0) = -470.94222619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.4190125E+02 (-0.4253773E+01) number of electron 674.0000010 magnetization 60.2596675 augmentation part 200.9462559 magnetization 50.2730348 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.821838 electrons x Angstroem Tr[quadrupol] -14334.875150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097102 eV added-field ion interaction -48.128861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60140E+01 rms(broyden)= 0.60134E+01 rms(prec ) = 0.83687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 1.9806 0.7277 0.3073 0.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.42636431 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403723.64152687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.78105192 PAW double counting = 60867.11457414 -59246.87900593 entropy T*S EENTRO = 0.00582094 eigenvalues EBANDS = -2614.24375017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.04215166 eV energy without entropy = -429.04797260 energy(sigma->0) = -429.04409198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) : 0.2748671E+02 (-0.4539142E+01) number of electron 674.0000010 magnetization 57.9990461 augmentation part 200.8750237 magnetization 40.6405329 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.161605 electrons x Angstroem Tr[quadrupol] -14348.351613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039475 eV added-field ion interaction 34.152810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46967E+01 rms(broyden)= 0.46964E+01 rms(prec ) = 0.57053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 2.2247 0.8076 0.3558 0.2619 0.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.76566212 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403976.89888148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38764734 PAW double counting = 61686.74771020 -60072.53342316 entropy T*S EENTRO = 0.00546609 eigenvalues EBANDS = -2409.42394140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55544029 eV energy without entropy = -401.56090638 energy(sigma->0) = -401.55726232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9614 total energy-change (2. order) : 0.2230611E+02 (-0.7897548E+00) number of electron 674.0000010 magnetization 56.9939450 augmentation part 200.7901784 magnetization 41.9964319 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.205161 electrons x Angstroem Tr[quadrupol] -14347.521228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001231 eV added-field ion interaction 2.359264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30317E+01 rms(broyden)= 0.30317E+01 rms(prec ) = 0.34956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.9315 0.8191 0.8191 0.2827 0.2827 0.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01036004 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404037.09570336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88663548 PAW double counting = 62291.67775754 -60681.01780677 entropy T*S EENTRO = 0.01299534 eigenvalues EBANDS = -2293.11788893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.24933066 eV energy without entropy = -379.26232601 energy(sigma->0) = -379.25366245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.3924646E+01 (-0.5491977E+00) number of electron 674.0000010 magnetization 55.9066052 augmentation part 201.0150223 magnetization 40.4301808 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.266809 electrons x Angstroem Tr[quadrupol] -14345.116685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002083 eV added-field ion interaction 6.252442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23559E+01 rms(broyden)= 0.23558E+01 rms(prec ) = 0.28900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.8548 0.9001 0.9001 0.3963 0.2672 0.2672 0.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90268684 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403975.15908099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.38939529 PAW double counting = 61691.67642463 -60072.37978223 entropy T*S EENTRO = -0.00535375 eigenvalues EBANDS = -2365.14329403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32468425 eV energy without entropy = -375.31933050 energy(sigma->0) = -375.32289966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) : 0.8247663E+00 (-0.2777589E+00) number of electron 674.0000010 magnetization 54.6056758 augmentation part 200.8482065 magnetization 38.5668294 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.077401 electrons x Angstroem Tr[quadrupol] -14343.754224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 1.351954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14540E+01 rms(broyden)= 0.14539E+01 rms(prec ) = 0.15703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 1.9533 0.9185 0.9185 0.6112 0.2742 0.2742 0.1130 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00410597 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403958.60190879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.27320209 PAW double counting = 61629.77937217 -60008.61465578 entropy T*S EENTRO = -0.00142776 eigenvalues EBANDS = -2375.73292587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49991797 eV energy without entropy = -374.49849021 energy(sigma->0) = -374.49944205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.2337029E+01 (-0.1287242E+00) number of electron 674.0000010 magnetization 53.2958560 augmentation part 200.8478017 magnetization 37.1415393 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.194746 electrons x Angstroem Tr[quadrupol] -14343.398503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001110 eV added-field ion interaction -2.239501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12374E+01 rms(broyden)= 0.12373E+01 rms(prec ) = 0.13780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6225 1.9826 0.9327 0.9327 0.5724 0.1130 0.2996 0.2996 0.2349 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41171704 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403960.47107480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89436032 PAW double counting = 61784.74722193 -60164.74054485 entropy T*S EENTRO = -0.01511354 eigenvalues EBANDS = -2369.05783262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.83694652 eV energy without entropy = -376.82183298 energy(sigma->0) = -376.83190868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.4616233E+01 (-0.1018807E+00) number of electron 674.0000010 magnetization 50.8694810 augmentation part 200.7878089 magnetization 34.6366376 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.226669 electrons x Angstroem Tr[quadrupol] -14343.731579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001503 eV added-field ion interaction -1.930299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11582E+01 rms(broyden)= 0.11581E+01 rms(prec ) = 0.13261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.0190 1.0374 1.0374 0.6275 0.6275 0.4957 0.2745 0.2745 0.1130 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72052483 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403971.94201223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.80756378 PAW double counting = 61828.48601198 -60208.53626802 entropy T*S EENTRO = -0.00007939 eigenvalues EBANDS = -2359.38324065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.45317971 eV energy without entropy = -381.45310032 energy(sigma->0) = -381.45315324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.6009293E+01 (-0.2653205E+00) number of electron 674.0000010 magnetization 47.7401164 augmentation part 200.5336180 magnetization 32.3763298 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.050480 electrons x Angstroem Tr[quadrupol] -14344.503421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -0.279268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11113E+01 rms(broyden)= 0.11113E+01 rms(prec ) = 0.11724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.1665 1.3788 1.3788 0.9778 0.5521 0.5521 0.2780 0.2780 0.1130 0.2285 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37298483 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404000.84110244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.14158929 PAW double counting = 61833.17080213 -60212.66206050 entropy T*S EENTRO = 0.00021183 eigenvalues EBANDS = -2335.03921805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.46247292 eV energy without entropy = -387.46268475 energy(sigma->0) = -387.46254353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11270 total energy-change (2. order) :-0.5286036E+01 (-0.1747495E+00) number of electron 674.0000010 magnetization 46.1163304 augmentation part 200.3418711 magnetization 31.2921528 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.088781 electrons x Angstroem Tr[quadrupol] -14345.015921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction 1.285827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94970E+00 rms(broyden)= 0.94968E+00 rms(prec ) = 0.10287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 2.2182 1.4318 1.4318 1.0140 0.5015 0.5015 0.5112 0.1130 0.2757 0.2757 0.2006 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93792390 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404025.45153123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.86042902 PAW double counting = 61842.81759392 -60221.90250954 entropy T*S EENTRO = -0.00453030 eigenvalues EBANDS = -2314.40020440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74850864 eV energy without entropy = -392.74397833 energy(sigma->0) = -392.74699853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.1272310E+01 (-0.4547762E-01) number of electron 674.0000010 magnetization 43.5841126 augmentation part 200.2802334 magnetization 29.0830573 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.052299 electrons x Angstroem Tr[quadrupol] -14344.905723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 1.069543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80657E+00 rms(broyden)= 0.80656E+00 rms(prec ) = 0.84451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 2.1590 1.6127 1.1723 1.1723 0.6686 0.6686 0.5835 0.1130 0.2759 0.2759 0.3017 0.2222 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72179033 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404024.77971733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.34080753 PAW double counting = 61791.12078058 -60169.46029197 entropy T*S EENTRO = -0.00207672 eigenvalues EBANDS = -2316.35643062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02081822 eV energy without entropy = -394.01874150 energy(sigma->0) = -394.02012598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.3111136E+01 (-0.8407106E-01) number of electron 674.0000010 magnetization 41.9573327 augmentation part 200.2326421 magnetization 28.2197563 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.007008 electrons x Angstroem Tr[quadrupol] -14344.461051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.101492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69249E+00 rms(broyden)= 0.69248E+00 rms(prec ) = 0.75396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.1490 2.1490 1.0013 1.0013 0.7754 0.7754 0.4951 0.4375 0.1130 0.2783 0.2783 0.2474 0.2011 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75381791 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404018.62705217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.53228053 PAW double counting = 61660.20207281 -60036.83294934 entropy T*S EENTRO = -0.00129328 eigenvalues EBANDS = -2324.55315107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.13195463 eV energy without entropy = -397.13066134 energy(sigma->0) = -397.13152353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.2030185E+01 (-0.3438705E-01) number of electron 674.0000010 magnetization 41.5683655 augmentation part 200.2066549 magnetization 28.4206387 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.020872 electrons x Angstroem Tr[quadrupol] -14344.414028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.115472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62133E+00 rms(broyden)= 0.62133E+00 rms(prec ) = 0.66832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 2.1565 2.1565 0.9956 0.9956 0.8010 0.8010 0.4456 0.4456 0.2819 0.2819 0.1130 0.2381 0.2381 0.2064 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76778636 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404016.98837900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.06582224 PAW double counting = 61593.12519624 -59968.86350459 entropy T*S EENTRO = -0.01094402 eigenvalues EBANDS = -2327.65243729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.16214007 eV energy without entropy = -399.15119605 energy(sigma->0) = -399.15849206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.4713112E+00 (-0.4899016E-02) number of electron 674.0000010 magnetization 39.3369451 augmentation part 200.1973347 magnetization 26.3617278 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005035 electrons x Angstroem Tr[quadrupol] -14344.452692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.163060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60935E+00 rms(broyden)= 0.60935E+00 rms(prec ) = 0.65598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 2.2343 2.2343 1.0102 1.0102 0.9665 0.9665 0.5570 0.5570 0.5621 0.1130 0.3298 0.2767 0.2767 0.2414 0.2007 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81538633 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404017.10242579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.67591021 PAW double counting = 61588.99051687 -59964.66816033 entropy T*S EENTRO = -0.01365332 eigenvalues EBANDS = -2327.72534520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.63345124 eV energy without entropy = -399.61979791 energy(sigma->0) = -399.62890013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.1697580E+01 (-0.3745587E-01) number of electron 674.0000010 magnetization 34.7537295 augmentation part 200.1904153 magnetization 22.7922456 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.021807 electrons x Angstroem Tr[quadrupol] -14344.761575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.031553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57924E+00 rms(broyden)= 0.57924E+00 rms(prec ) = 0.60325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7967 3.0425 2.0933 1.3733 1.3733 0.9135 0.9135 0.6590 0.6027 0.6027 0.3839 0.1130 0.2773 0.2773 0.2699 0.2366 0.2000 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68386593 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404019.23569184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.35837629 PAW double counting = 61589.31974161 -59965.05507537 entropy T*S EENTRO = -0.02223015 eigenvalues EBANDS = -2326.77433770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.33103123 eV energy without entropy = -401.30880108 energy(sigma->0) = -401.32362118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14020 total energy-change (2. order) :-0.3216777E+01 (-0.1244270E+00) number of electron 674.0000010 magnetization 29.7630465 augmentation part 200.1585132 magnetization 19.5651980 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.051053 electrons x Angstroem Tr[quadrupol] -14345.167851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 2.414966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51285E+00 rms(broyden)= 0.51283E+00 rms(prec ) = 0.52700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 4.2797 2.0749 1.4789 1.4789 0.8863 0.8863 0.7154 0.6427 0.6427 0.4716 0.1130 0.2769 0.2769 0.3178 0.2642 0.2318 0.2009 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06721721 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404019.73521268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.82721990 PAW double counting = 61567.28560664 -59943.01517023 entropy T*S EENTRO = -0.01319975 eigenvalues EBANDS = -2328.35858941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.54780833 eV energy without entropy = -404.53460858 energy(sigma->0) = -404.54340841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14227 total energy-change (2. order) :-0.3618425E+01 (-0.1293804E+00) number of electron 674.0000010 magnetization 25.2534983 augmentation part 200.0515592 magnetization 16.8301952 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.028307 electrons x Angstroem Tr[quadrupol] -14345.287818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.339030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55160E+00 rms(broyden)= 0.55158E+00 rms(prec ) = 0.59178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 6.0460 2.0541 1.5610 1.5610 0.9140 0.9140 0.6672 0.6672 0.6931 0.4702 0.4702 0.1130 0.2773 0.2773 0.3110 0.2443 0.2163 0.1999 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99133409 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404013.36091879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90602804 PAW double counting = 61510.83183632 -59886.37487077 entropy T*S EENTRO = -0.01897904 eigenvalues EBANDS = -2334.53498281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.16623296 eV energy without entropy = -408.14725392 energy(sigma->0) = -408.15990661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13769 total energy-change (2. order) :-0.2433658E+01 (-0.8338452E-01) number of electron 674.0000010 magnetization 22.2559396 augmentation part 200.0128833 magnetization 15.7211118 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.006866 electrons x Angstroem Tr[quadrupol] -14345.307159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.263310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56700E+00 rms(broyden)= 0.56699E+00 rms(prec ) = 0.61127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 7.0459 2.0314 1.6027 1.6027 0.9785 0.9785 0.6612 0.6612 0.6402 0.5113 0.5113 0.1130 0.3244 0.2775 0.2775 0.2519 0.2255 0.2001 0.2065 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91563602 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404001.27299177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75203419 PAW double counting = 61461.95335286 -59837.60434860 entropy T*S EENTRO = -0.02860536 eigenvalues EBANDS = -2345.70928828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59989096 eV energy without entropy = -410.57128559 energy(sigma->0) = -410.59035583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12086 total energy-change (2. order) :-0.1177268E+01 (-0.2834269E-01) number of electron 674.0000010 magnetization 22.6633039 augmentation part 200.0122677 magnetization 17.6554893 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003625 electrons x Angstroem Tr[quadrupol] -14345.295458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.128201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56437E+00 rms(broyden)= 0.56436E+00 rms(prec ) = 0.59568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 6.9065 2.0602 1.5611 1.5611 0.9186 0.9186 0.6634 0.6634 0.3515 0.6832 0.5592 0.5592 0.1130 0.2772 0.2772 0.3238 0.2559 0.2319 0.2095 0.2004 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52412553 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403990.27051228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54739680 PAW double counting = 61440.31422339 -59816.27807024 entropy T*S EENTRO = -0.02774312 eigenvalues EBANDS = -2355.98089890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77715885 eV energy without entropy = -411.74941572 energy(sigma->0) = -411.76791114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.2256833E+00 (-0.1228843E-02) number of electron 674.0000010 magnetization 24.7647092 augmentation part 200.0148725 magnetization 19.4983232 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.000765 electrons x Angstroem Tr[quadrupol] -14345.294162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.027067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55163E+00 rms(broyden)= 0.55163E+00 rms(prec ) = 0.58240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 6.8487 2.0862 1.2788 1.5190 1.5190 0.8850 0.8850 0.7633 0.6581 0.6581 0.6015 0.6015 0.1130 0.3549 0.2770 0.2770 0.3137 0.2544 0.2358 0.2102 0.2006 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62526012 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403991.98066908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33485937 PAW double counting = 61440.52754658 -59816.41392699 entropy T*S EENTRO = -0.02904378 eigenvalues EBANDS = -2354.46118831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00284210 eV energy without entropy = -411.97379832 energy(sigma->0) = -411.99316084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) : 0.3578579E+00 (-0.6343808E-02) number of electron 674.0000010 magnetization 26.4600111 augmentation part 200.0186100 magnetization 19.9024707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.018658 electrons x Angstroem Tr[quadrupol] -14345.359024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.604246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51461E+00 rms(broyden)= 0.51461E+00 rms(prec ) = 0.53728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 6.7535 2.3454 2.0896 1.4946 1.4946 0.9024 0.9024 0.6802 0.6802 0.7022 0.6531 0.6531 0.4165 0.1130 0.2771 0.2771 0.3318 0.2875 0.2529 0.2318 0.2006 0.2096 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25656308 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403998.60590963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80494013 PAW double counting = 61438.96786981 -59814.64969593 entropy T*S EENTRO = -0.02723276 eigenvalues EBANDS = -2348.78583890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64498422 eV energy without entropy = -411.61775146 energy(sigma->0) = -411.63590663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) : 0.2361130E-01 (-0.3172391E-02) number of electron 674.0000010 magnetization 31.2660010 augmentation part 200.0196987 magnetization 23.7874860 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.024041 electrons x Angstroem Tr[quadrupol] -14345.408090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.778562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50092E+00 rms(broyden)= 0.50092E+00 rms(prec ) = 0.52235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 6.5526 4.3843 2.0854 1.4473 1.4473 0.9945 0.9945 0.7536 0.7536 0.6751 0.6751 0.6023 0.5091 0.1130 0.3641 0.2771 0.2771 0.3084 0.2538 0.2336 0.2099 0.2005 0.1846 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43087256 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404001.97440812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93678717 PAW double counting = 61446.61462000 -59822.38707863 entropy T*S EENTRO = -0.02115096 eigenvalues EBANDS = -2345.61533492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62137292 eV energy without entropy = -411.60022195 energy(sigma->0) = -411.61432259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12923 total energy-change (2. order) : 0.3369675E+00 (-0.1223274E-01) number of electron 674.0000010 magnetization 30.7115912 augmentation part 200.0056171 magnetization 21.3576153 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.023609 electrons x Angstroem Tr[quadrupol] -14345.532419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.905442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56498E+00 rms(broyden)= 0.56497E+00 rms(prec ) = 0.58066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9703 6.6646 3.8442 2.0882 1.4487 1.4487 0.9871 0.9871 0.7563 0.7563 0.6870 0.6870 0.5964 0.5303 0.1130 0.3626 0.2771 0.2771 0.3083 0.2538 0.2339 0.2100 0.2005 0.1843 0.1867 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55775291 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404009.69742608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63456933 PAW double counting = 61482.14216940 -59858.40111724 entropy T*S EENTRO = -0.00822575 eigenvalues EBANDS = -2337.90644800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28440544 eV energy without entropy = -411.27617969 energy(sigma->0) = -411.28166353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) :-0.9348149E-01 (-0.4442135E-03) number of electron 674.0000010 magnetization 20.9043969 augmentation part 200.0054229 magnetization 11.7090197 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.029769 electrons x Angstroem Tr[quadrupol] -14345.524374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.964066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55057E+00 rms(broyden)= 0.55057E+00 rms(prec ) = 0.56602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 8.1978 1.9875 1.9875 2.0952 1.4806 1.4806 1.0538 1.0538 0.8170 0.8170 0.6767 0.6767 0.5597 0.5597 0.1130 0.3912 0.2771 0.2771 0.3297 0.3004 0.2538 0.2345 0.2100 0.2006 0.1844 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61636737 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -404008.38660734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50747178 PAW double counting = 61476.69372669 -59852.89563022 entropy T*S EENTRO = -0.00790713 eigenvalues EBANDS = -2339.29962808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37788693 eV energy without entropy = -411.36997981 energy(sigma->0) = -411.37525122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16257 total energy-change (2. order) :-0.1310863E+01 (-0.5567259E-01) number of electron 674.0000010 magnetization 9.1262848 augmentation part 199.9986420 magnetization 4.0784827 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.014641 electrons x Angstroem Tr[quadrupol] -14344.854360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.517835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56754E+00 rms(broyden)= 0.56752E+00 rms(prec ) = 0.59806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 13.5299 2.3287 2.3287 2.1971 1.4904 1.4904 1.1754 1.1754 0.7764 0.7764 0.6863 0.6863 0.5992 0.5992 0.5370 0.1130 0.3593 0.2771 0.2771 0.3140 0.2729 0.2546 0.2338 0.2099 0.2006 0.1843 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17015546 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403971.55082119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82831361 PAW double counting = 61386.94286597 -59763.13892344 entropy T*S EENTRO = -0.02829244 eigenvalues EBANDS = -2375.30636779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68874984 eV energy without entropy = -412.66045739 energy(sigma->0) = -412.67931902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16964 total energy-change (2. order) : 0.1244906E-01 (-0.5457446E-01) number of electron 674.0000010 magnetization 5.0406815 augmentation part 200.0520675 magnetization 3.6890298 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.037495 electrons x Angstroem Tr[quadrupol] -14343.908419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 0.543047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42963E+00 rms(broyden)= 0.42960E+00 rms(prec ) = 0.45379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 15.4434 2.3102 2.3102 2.2145 1.4929 1.4929 1.1852 1.1852 0.7343 0.7343 0.6754 0.6754 0.6212 0.6212 0.5451 0.1130 0.3557 0.2771 0.2771 0.3195 0.2809 0.2609 0.2345 0.2345 0.2006 0.2102 0.1841 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19533293 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403922.57559303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53933074 PAW double counting = 61279.13175019 -59655.52039779 entropy T*S EENTRO = 0.01693128 eigenvalues EBANDS = -2423.85797509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67630078 eV energy without entropy = -412.69323206 energy(sigma->0) = -412.68194454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14551 total energy-change (2. order) :-0.1006420E+01 (-0.8771509E-02) number of electron 674.0000010 magnetization 5.9895803 augmentation part 200.0875467 magnetization 5.1972242 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.050061 electrons x Angstroem Tr[quadrupol] -14343.517045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.023762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32254E+00 rms(broyden)= 0.32253E+00 rms(prec ) = 0.33933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 15.0081 2.3045 2.3045 2.1604 1.5191 1.5191 1.1818 1.1818 0.7219 0.7219 0.6501 0.6501 0.6240 0.6240 0.5128 0.3973 0.3973 0.1130 0.3509 0.2771 0.2771 0.3108 0.2634 0.2562 0.2338 0.2099 0.2006 0.1843 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67601595 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403904.05254536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42455587 PAW double counting = 61257.60181527 -59634.12421727 entropy T*S EENTRO = 0.00644733 eigenvalues EBANDS = -2442.60911267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68272089 eV energy without entropy = -413.68916821 energy(sigma->0) = -413.68487000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.1180502E+00 (-0.7179489E-03) number of electron 674.0000010 magnetization 6.7484134 augmentation part 200.0888194 magnetization 5.8290785 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.050983 electrons x Angstroem Tr[quadrupol] -14343.537325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.194734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29323E+00 rms(broyden)= 0.29323E+00 rms(prec ) = 0.30671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 16.0478 2.3904 2.3904 1.9971 1.5751 1.5751 1.2396 1.2396 0.8522 0.8522 0.6569 0.6569 0.6792 0.6792 0.6198 0.6198 0.5218 0.1130 0.3586 0.2771 0.2771 0.3118 0.2793 0.2547 0.2006 0.2100 0.2328 0.2309 0.1842 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84698484 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403904.22271377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28324449 PAW double counting = 61289.92721761 -59666.69721466 entropy T*S EENTRO = 0.00816707 eigenvalues EBANDS = -2442.34077662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80077104 eV energy without entropy = -413.80893811 energy(sigma->0) = -413.80349340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.3824629E+00 (-0.2182319E-02) number of electron 674.0000010 magnetization 3.7492850 augmentation part 200.1131867 magnetization 2.8181614 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.064649 electrons x Angstroem Tr[quadrupol] -14343.358277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 1.514998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28731E+00 rms(broyden)= 0.28731E+00 rms(prec ) = 0.29997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 19.3264 2.2570 2.2570 1.8293 1.8293 1.7795 1.3123 1.3123 0.9504 0.9504 0.6769 0.6769 0.6870 0.6870 0.6105 0.6105 0.5624 0.1130 0.3694 0.2771 0.2771 0.3300 0.3024 0.2586 0.2504 0.2343 0.2100 0.2006 0.1840 0.1811 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16720282 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403895.71780091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76517576 PAW double counting = 61354.87117156 -59732.39528904 entropy T*S EENTRO = 0.01182160 eigenvalues EBANDS = -2450.27983572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18323394 eV energy without entropy = -414.19505553 energy(sigma->0) = -414.18717447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13421 total energy-change (2. order) :-0.4938095E+00 (-0.4961004E-02) number of electron 674.0000010 magnetization 1.4712075 augmentation part 200.1825637 magnetization 1.0360139 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.092261 electrons x Angstroem Tr[quadrupol] -14342.739303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 1.611501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15389E+00 rms(broyden)= 0.15389E+00 rms(prec ) = 0.16067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 20.9179 2.1517 2.1517 2.0421 2.0421 1.6692 1.3858 1.3858 1.0279 1.0279 0.7568 0.7568 0.6591 0.6591 0.6616 0.5878 0.5878 0.4721 0.1130 0.3593 0.2771 0.2771 0.3108 0.2882 0.2526 0.2526 0.2340 0.2100 0.2006 0.1843 0.1810 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26357876 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403868.73856147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99671951 PAW double counting = 61378.38938229 -59756.69734393 entropy T*S EENTRO = 0.00120750 eigenvalues EBANDS = -2476.28634611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67704346 eV energy without entropy = -414.67825096 energy(sigma->0) = -414.67744596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12764 total energy-change (2. order) :-0.5684874E+00 (-0.3088392E-02) number of electron 674.0000010 magnetization 1.6205219 augmentation part 200.2187203 magnetization 1.6241990 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.107422 electrons x Angstroem Tr[quadrupol] -14342.158122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction 0.914802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11488E+00 rms(broyden)= 0.11488E+00 rms(prec ) = 0.12018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 20.9954 2.1416 2.1416 2.2697 2.2697 1.4369 1.4369 1.5256 1.0867 1.0867 0.8049 0.8049 0.6521 0.6521 0.7144 0.5936 0.5936 0.4887 0.1130 0.3586 0.3586 0.2771 0.2771 0.3172 0.2882 0.2545 0.2487 0.2341 0.2100 0.2006 0.1842 0.1810 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56679119 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403847.00422517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28223644 PAW double counting = 61377.69346807 -59756.27000177 entropy T*S EENTRO = -0.00090761 eigenvalues EBANDS = -2496.90721196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24553082 eV energy without entropy = -415.24462322 energy(sigma->0) = -415.24522829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12214 total energy-change (2. order) :-0.6329858E+00 (-0.2829524E-02) number of electron 674.0000010 magnetization 1.5299867 augmentation part 200.2198950 magnetization 1.5028157 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.142973 electrons x Angstroem Tr[quadrupol] -14341.879826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction 5.909917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79010E-01 rms(broyden)= 0.79007E-01 rms(prec ) = 0.93255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 21.8392 2.5037 2.5037 2.0413 2.0413 1.4497 1.4497 1.2652 1.1833 1.1833 0.8753 0.8753 0.6572 0.6572 0.6601 0.6601 0.6723 0.5643 0.5643 0.1130 0.3645 0.2771 0.2771 0.3385 0.3073 0.2786 0.2524 0.2481 0.2340 0.2100 0.2006 0.1842 0.1810 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.56164633 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403831.94402253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60016840 PAW double counting = 61405.57118879 -59784.33053666 entropy T*S EENTRO = -0.00185093 eigenvalues EBANDS = -2516.72943004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87851664 eV energy without entropy = -415.87666571 energy(sigma->0) = -415.87789967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11712 total energy-change (2. order) :-0.1932326E+00 (-0.2129964E-02) number of electron 674.0000010 magnetization 1.0117141 augmentation part 200.2194586 magnetization 0.9821958 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.159415 electrons x Angstroem Tr[quadrupol] -14341.505237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction 8.967727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77422E-01 rms(broyden)= 0.77420E-01 rms(prec ) = 0.85950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 22.4471 2.5381 2.5381 2.0271 2.0271 1.3480 1.3480 1.4391 1.4391 0.9416 0.9416 0.9972 0.7284 0.7284 0.6647 0.6647 0.6118 0.5759 0.5759 0.1130 0.3998 0.3824 0.2771 0.2771 0.3227 0.3040 0.2750 0.2535 0.2470 0.2341 0.2100 0.2006 0.1842 0.1810 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.61931081 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403817.60073419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39532685 PAW double counting = 61416.24011418 -59794.99529078 entropy T*S EENTRO = -0.00168519 eigenvalues EBANDS = -2534.12311088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07174920 eV energy without entropy = -416.07006402 energy(sigma->0) = -416.07118747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.3063410E-01 (-0.1148024E-02) number of electron 674.0000010 magnetization 0.8022426 augmentation part 200.2245037 magnetization 0.8515499 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.160901 electrons x Angstroem Tr[quadrupol] -14341.108182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000757 eV added-field ion interaction 9.531434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71536E-01 rms(broyden)= 0.71535E-01 rms(prec ) = 0.75374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 22.7129 2.5801 2.5801 2.0301 2.0301 2.0253 1.3391 1.3391 1.2934 1.0020 1.0020 0.9220 0.7816 0.7816 0.6513 0.6513 0.6580 0.5757 0.5757 0.4866 0.1130 0.3742 0.2771 0.2771 0.3372 0.3082 0.2809 0.2569 0.2341 0.2479 0.2479 0.2100 0.2006 0.1842 0.1810 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.18300359 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403805.10626128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35238834 PAW double counting = 61411.72693146 -59790.38334531 entropy T*S EENTRO = -0.00127224 eigenvalues EBANDS = -2547.26814787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10238330 eV energy without entropy = -416.10111107 energy(sigma->0) = -416.10195923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.9281294E-01 (-0.6485998E-03) number of electron 674.0000010 magnetization 0.8537721 augmentation part 200.2255104 magnetization 0.9204738 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.158523 electrons x Angstroem Tr[quadrupol] -14340.844209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000735 eV added-field ion interaction 9.390569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68417E-01 rms(broyden)= 0.68416E-01 rms(prec ) = 0.72296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 22.7735 2.7797 2.7797 2.2551 2.0371 2.0371 1.3611 1.3611 1.2904 1.0472 1.0472 0.8149 0.8149 0.7613 0.7613 0.6508 0.6508 0.5910 0.5910 0.5103 0.1130 0.3852 0.3629 0.2771 0.2771 0.3177 0.3037 0.2765 0.2528 0.2476 0.2341 0.2100 0.2006 0.1810 0.1843 0.1709 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.04216136 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403797.32835045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26383542 PAW double counting = 61403.64766744 -59782.15985733 entropy T*S EENTRO = -0.00082988 eigenvalues EBANDS = -2555.05414280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19519624 eV energy without entropy = -416.19436637 energy(sigma->0) = -416.19491962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.7677631E-01 (-0.1005107E-02) number of electron 674.0000010 magnetization 0.8513513 augmentation part 200.2230043 magnetization 0.8746221 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.154462 electrons x Angstroem Tr[quadrupol] -14340.495287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 9.149994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60642E-01 rms(broyden)= 0.60641E-01 rms(prec ) = 0.66026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 22.7779 2.9140 2.9140 2.4027 2.0483 2.0483 1.5478 1.4139 1.4139 1.0727 1.0727 0.8529 0.8529 0.7726 0.7726 0.6569 0.6569 0.6045 0.6045 0.5827 0.4915 0.1130 0.3698 0.3477 0.2771 0.2771 0.3111 0.2925 0.2719 0.2527 0.2470 0.2341 0.2100 0.2006 0.1842 0.1810 0.1710 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80162276 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403787.49580831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19567483 PAW double counting = 61398.66182240 -59777.01412204 entropy T*S EENTRO = -0.00029601 eigenvalues EBANDS = -2564.81518619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27197256 eV energy without entropy = -416.27167654 energy(sigma->0) = -416.27187388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12280 total energy-change (2. order) :-0.6756616E-01 (-0.1406389E-02) number of electron 674.0000010 magnetization 0.7167226 augmentation part 200.2182210 magnetization 0.6891281 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.147927 electrons x Angstroem Tr[quadrupol] -14340.012339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000640 eV added-field ion interaction 8.762890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55509E-01 rms(broyden)= 0.55508E-01 rms(prec ) = 0.60555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 22.8619 4.7138 2.0374 2.0374 2.2274 2.2274 2.0362 1.3949 1.3949 1.0228 1.0228 0.9311 0.9311 0.8334 0.8334 0.6581 0.6581 0.6793 0.5921 0.5921 0.5013 0.1130 0.3686 0.3686 0.2771 0.2771 0.3279 0.3041 0.2784 0.2341 0.2608 0.2534 0.2472 0.2100 0.2006 0.1842 0.1810 0.1709 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41457681 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403774.04543348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12276376 PAW double counting = 61397.08492476 -59775.32673267 entropy T*S EENTRO = 0.00004677 eigenvalues EBANDS = -2577.98400466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33953871 eV energy without entropy = -416.33958549 energy(sigma->0) = -416.33955430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.8858984E-01 (-0.7808911E-03) number of electron 674.0000010 magnetization 0.6503090 augmentation part 200.2162416 magnetization 0.5992236 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.139045 electrons x Angstroem Tr[quadrupol] -14339.557329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction 7.406997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38723E-01 rms(broyden)= 0.38722E-01 rms(prec ) = 0.42009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 23.0071 5.2491 2.4312 2.4312 2.0234 2.0234 1.9607 1.3603 1.3603 1.0114 1.0114 0.9711 0.9711 0.8146 0.8146 0.8439 0.6559 0.6559 0.5857 0.5857 0.4698 0.4537 0.1130 0.3858 0.3626 0.2771 0.2771 0.3103 0.3008 0.2794 0.2341 0.2542 0.2487 0.2487 0.2100 0.2006 0.1842 0.1810 0.1709 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.05875871 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403761.94854277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00056079 PAW double counting = 61396.64328928 -59774.86838887 entropy T*S EENTRO = -0.00044466 eigenvalues EBANDS = -2588.70768103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42812856 eV energy without entropy = -416.42768389 energy(sigma->0) = -416.42798034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) :-0.7718815E-01 (-0.2053896E-03) number of electron 674.0000010 magnetization 0.5725209 augmentation part 200.2165872 magnetization 0.5096469 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.132955 electrons x Angstroem Tr[quadrupol] -14339.412332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction 6.685864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31213E-01 rms(broyden)= 0.31212E-01 rms(prec ) = 0.33802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 23.0965 5.9549 2.5174 2.5174 2.0214 2.0214 1.9092 1.3536 1.3536 1.1209 1.1209 0.9983 0.9983 0.8089 0.8089 0.8735 0.6555 0.6555 0.5926 0.5926 0.5594 0.5594 0.4459 0.1130 0.3793 0.3512 0.2771 0.2771 0.3094 0.3017 0.2764 0.2341 0.2524 0.2476 0.2476 0.2100 0.2006 0.1842 0.1810 0.1709 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33767410 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.77772622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89911865 PAW double counting = 61394.96515747 -59773.19392685 entropy T*S EENTRO = -0.00053452 eigenvalues EBANDS = -2592.12939934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50531671 eV energy without entropy = -416.50478219 energy(sigma->0) = -416.50513854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.5639017E-01 (-0.1844351E-03) number of electron 674.0000010 magnetization 0.2957768 augmentation part 200.2166917 magnetization 0.2272690 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.123004 electrons x Angstroem Tr[quadrupol] -14339.301240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction 5.818461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28738E-01 rms(broyden)= 0.28738E-01 rms(prec ) = 0.31202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 23.1487 8.0026 2.4587 2.4587 2.0224 2.0224 1.7824 1.7824 1.3617 1.3617 1.4532 1.0150 1.0150 0.8226 0.8226 0.7626 0.7626 0.6566 0.6566 0.6118 0.5926 0.5926 0.4723 0.1130 0.3921 0.3636 0.2771 0.2771 0.3324 0.3003 0.3003 0.2748 0.2006 0.2100 0.2341 0.2533 0.2458 0.2458 0.1842 0.1810 0.1709 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.47034561 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403755.22688295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82840847 PAW double counting = 61396.40814391 -59774.64015943 entropy T*S EENTRO = -0.00069544 eigenvalues EBANDS = -2593.79518704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56170688 eV energy without entropy = -416.56101144 energy(sigma->0) = -416.56147507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.1398382E+00 (-0.3123858E-03) number of electron 674.0000010 magnetization 0.0892379 augmentation part 200.2147095 magnetization 0.0473161 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.107385 electrons x Angstroem Tr[quadrupol] -14339.128955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 4.759248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17984E-01 rms(broyden)= 0.17984E-01 rms(prec ) = 0.21607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 23.4019 9.7440 2.5556 2.5556 2.0204 2.0204 1.9275 1.9275 1.3664 1.3664 1.3903 1.0210 1.0210 0.8267 0.8267 0.8085 0.8085 0.6558 0.6558 0.6353 0.5866 0.5866 0.5191 0.5026 0.1130 0.3869 0.3626 0.2771 0.2771 0.3235 0.3032 0.2978 0.2741 0.2006 0.2100 0.2341 0.2529 0.2459 0.2459 0.1842 0.1810 0.1709 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41123805 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403751.81814018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69422847 PAW double counting = 61400.28645376 -59778.49861604 entropy T*S EENTRO = -0.00069013 eigenvalues EBANDS = -2596.17033901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70154509 eV energy without entropy = -416.70085495 energy(sigma->0) = -416.70131504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.6517052E-01 (-0.7228630E-04) number of electron 674.0000010 magnetization 0.0003709 augmentation part 200.2183463 magnetization -0.0077293 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.100573 electrons x Angstroem Tr[quadrupol] -14339.071359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 4.157266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11812E-01 rms(broyden)= 0.11812E-01 rms(prec ) = 0.13772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 23.4931 10.2922 2.6184 2.6184 2.0224 2.0224 2.1076 1.5328 1.5328 1.3715 1.3715 1.0185 1.0185 0.8664 0.8664 0.8143 0.8143 0.6556 0.6556 0.7049 0.5877 0.5877 0.5708 0.4967 0.1130 0.3776 0.3776 0.2771 0.2771 0.3462 0.3190 0.3085 0.2909 0.2730 0.2006 0.2100 0.2341 0.2531 0.2458 0.2458 0.1842 0.1810 0.1709 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80929732 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403750.59293133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62622274 PAW double counting = 61400.96101245 -59779.19470940 entropy T*S EENTRO = -0.00070788 eigenvalues EBANDS = -2596.76921950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76671561 eV energy without entropy = -416.76600772 energy(sigma->0) = -416.76647965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.1436382E-01 (-0.2226654E-04) number of electron 674.0000010 magnetization -0.0543599 augmentation part 200.2206521 magnetization -0.0462879 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.095708 electrons x Angstroem Tr[quadrupol] -14339.067161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 3.670611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85313E-02 rms(broyden)= 0.85310E-02 rms(prec ) = 0.95630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 23.5946 10.4619 2.7113 1.8082 1.8082 1.8581 1.8581 1.3315 1.3315 1.3333 1.3333 0.7937 0.7937 0.7843 0.7843 0.5874 0.5874 0.5247 0.5247 0.5381 0.4490 0.4007 0.3646 0.3424 0.3072 0.3018 0.3018 0.1671 0.1709 0.1765 0.1947 0.1947 0.1841 0.2120 0.2787 0.2743 0.2558 0.2543 0.2424 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32267037 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403750.78134475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60959019 PAW double counting = 61400.77629149 -59779.03241705 entropy T*S EENTRO = -0.00071338 eigenvalues EBANDS = -2596.06947629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78107942 eV energy without entropy = -416.78036604 energy(sigma->0) = -416.78084163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.2972555E-02 (-0.1513518E-04) number of electron 674.0000010 magnetization 0.0031692 augmentation part 200.2222960 magnetization 0.0231625 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.089414 electrons x Angstroem Tr[quadrupol] -14339.107696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 3.429215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73619E-02 rms(broyden)= 0.73615E-02 rms(prec ) = 0.83467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.2852 11.0248 2.7201 1.8341 1.8341 2.1986 1.3548 1.3548 1.4539 1.4539 1.4760 0.8522 0.8522 0.7821 0.7821 0.5512 0.5512 0.5783 0.5783 0.5219 0.5219 0.4737 0.3926 0.3639 0.1669 0.1699 0.1711 0.1834 0.1914 0.1914 0.2121 0.3231 0.3021 0.3021 0.3050 0.2740 0.2406 0.2446 0.2546 0.2546 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08130849 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403752.13042866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60750050 PAW double counting = 61401.02022302 -59779.30617989 entropy T*S EENTRO = -0.00074574 eigenvalues EBANDS = -2594.45004970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78405198 eV energy without entropy = -416.78330624 energy(sigma->0) = -416.78380340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) :-0.3622575E-02 (-0.9032296E-05) number of electron 674.0000010 magnetization 0.0229475 augmentation part 200.2205251 magnetization 0.0290330 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084454 electrons x Angstroem Tr[quadrupol] -14339.121384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 2.987033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48361E-02 rms(broyden)= 0.48358E-02 rms(prec ) = 0.62986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 23.1883 11.4970 2.7669 2.1637 1.8323 1.8323 1.6372 1.6372 1.3325 1.3325 1.1072 1.1072 0.9518 0.7889 0.7889 0.7578 0.5349 0.5349 0.5813 0.5665 0.5665 0.4960 0.3963 0.3636 0.3598 0.3196 0.3012 0.3012 0.3049 0.1670 0.1708 0.1741 0.1865 0.1855 0.1969 0.2113 0.2791 0.2551 0.2538 0.2403 0.2475 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63915189 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403753.30434905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61150130 PAW double counting = 61401.31470224 -59779.60493574 entropy T*S EENTRO = -0.00080436 eigenvalues EBANDS = -2592.83726083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78767455 eV energy without entropy = -416.78687019 energy(sigma->0) = -416.78740643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8746 total energy-change (2. order) :-0.3116410E-02 (-0.6163886E-05) number of electron 674.0000010 magnetization 0.0140870 augmentation part 200.2188634 magnetization 0.0126948 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.081197 electrons x Angstroem Tr[quadrupol] -14339.144726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 2.871841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30401E-02 rms(broyden)= 0.30398E-02 rms(prec ) = 0.34274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 23.1942 11.6586 2.8281 1.8476 1.8476 2.0650 2.0650 1.5852 1.2979 1.2979 1.3073 1.3073 0.8652 0.8652 0.7825 0.7825 0.6090 0.6090 0.5635 0.5635 0.5328 0.5328 0.4387 0.3960 0.3628 0.1522 0.3384 0.1676 0.1709 0.1830 0.1830 0.2013 0.2084 0.3033 0.3033 0.3057 0.3056 0.2760 0.2391 0.2522 0.2469 0.2469 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.52397529 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403754.36192695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61584497 PAW double counting = 61400.43292958 -59778.71875136 entropy T*S EENTRO = -0.00079130 eigenvalues EBANDS = -2591.67639119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79079096 eV energy without entropy = -416.78999966 energy(sigma->0) = -416.79052720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8072 total energy-change (2. order) :-0.1787008E-02 (-0.3722711E-05) number of electron 674.0000010 magnetization 0.0058200 augmentation part 200.2182538 magnetization 0.0050322 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.077017 electrons x Angstroem Tr[quadrupol] -14339.157747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 2.494201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23574E-02 rms(broyden)= 0.23571E-02 rms(prec ) = 0.27716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 23.1931 11.7900 2.9866 2.3755 2.3755 1.8396 1.8396 1.3589 1.3589 1.4102 1.4102 1.2708 0.8953 0.8953 0.7762 0.7762 0.6577 0.6577 0.5473 0.5473 0.5652 0.5652 0.4872 0.3969 0.3776 0.3578 0.1646 0.1687 0.1710 0.1839 0.1839 0.1976 0.2103 0.3244 0.3037 0.3037 0.3084 0.2997 0.2747 0.2524 0.2524 0.2409 0.2466 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14635410 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403755.38269690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61952205 PAW double counting = 61399.36401068 -59777.64863461 entropy T*S EENTRO = -0.00080862 eigenvalues EBANDS = -2590.28464466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79257797 eV energy without entropy = -416.79176935 energy(sigma->0) = -416.79230843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7571 total energy-change (2. order) :-0.1256937E-02 (-0.2635403E-05) number of electron 674.0000010 magnetization 0.0172719 augmentation part 200.2180687 magnetization 0.0180266 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.073078 electrons x Angstroem Tr[quadrupol] -14339.168539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 2.148591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23394E-02 rms(broyden)= 0.23391E-02 rms(prec ) = 0.30064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 16.1034 11.6421 2.7003 2.1631 2.1631 1.7163 1.7163 1.6171 1.6171 0.9510 0.9510 0.9076 0.9076 0.7165 0.6526 0.6526 0.5564 0.5564 0.5014 0.4604 0.4604 0.1233 0.4181 0.3948 0.3622 0.3351 0.1673 0.1710 0.1821 0.1838 0.2106 0.3071 0.2312 0.2970 0.2894 0.2782 0.2631 0.2443 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80076222 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403756.29923383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62215444 PAW double counting = 61398.31098538 -59776.59591480 entropy T*S EENTRO = -0.00081158 eigenvalues EBANDS = -2589.02609673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79383491 eV energy without entropy = -416.79302333 energy(sigma->0) = -416.79356438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6924 total energy-change (2. order) :-0.7280115E-03 (-0.1505119E-05) number of electron 674.0000010 magnetization 0.0118287 augmentation part 200.2178532 magnetization 0.0103051 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.071017 electrons x Angstroem Tr[quadrupol] -14339.171072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 1.876099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13922E-02 rms(broyden)= 0.13917E-02 rms(prec ) = 0.15831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 16.7156 11.8303 2.6772 2.3865 2.2484 1.7357 1.7357 1.7088 1.7088 0.9428 0.9428 0.9577 0.9577 0.7862 0.6692 0.6692 0.5206 0.5206 0.5549 0.4838 0.4838 0.4514 0.1173 0.4149 0.3701 0.1673 0.1709 0.1825 0.1832 0.3356 0.3305 0.2110 0.3074 0.2298 0.2909 0.2787 0.2787 0.2633 0.2446 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.52827904 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403756.88100895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62394573 PAW double counting = 61397.98932117 -59776.27486816 entropy T*S EENTRO = -0.00080659 eigenvalues EBANDS = -2588.17374515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79456292 eV energy without entropy = -416.79375633 energy(sigma->0) = -416.79429406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6721 total energy-change (2. order) :-0.7555976E-03 (-0.8274128E-06) number of electron 674.0000010 magnetization -0.0062854 augmentation part 200.2180179 magnetization -0.0071341 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.069546 electrons x Angstroem Tr[quadrupol] -14339.163952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 1.629754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92978E-03 rms(broyden)= 0.92911E-03 rms(prec ) = 0.10501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 16.7768 11.8760 2.6897 2.6897 2.1849 1.6981 1.6981 1.6779 1.6779 1.3551 0.9517 0.9517 0.8208 0.8208 0.6970 0.6521 0.6521 0.5811 0.5811 0.4785 0.4785 0.4515 0.1199 0.4215 0.3713 0.3713 0.3358 0.1673 0.1709 0.1826 0.1826 0.2113 0.3096 0.3027 0.2298 0.2870 0.2784 0.2635 0.2672 0.2445 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28193930 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.10926953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62387441 PAW double counting = 61397.60047597 -59775.88664187 entropy T*S EENTRO = -0.00079714 eigenvalues EBANDS = -2587.69921966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79531852 eV energy without entropy = -416.79452138 energy(sigma->0) = -416.79505281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6444 total energy-change (2. order) :-0.5388405E-03 (-0.4081389E-06) number of electron 674.0000010 magnetization -0.0126091 augmentation part 200.2181556 magnetization -0.0098793 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.068533 electrons x Angstroem Tr[quadrupol] -14339.134331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 0.992584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10759E-02 rms(broyden)= 0.10753E-02 rms(prec ) = 0.13168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 16.6896 11.8994 2.9630 2.6945 2.1402 1.7408 1.7408 1.7005 1.7005 1.5482 0.9484 0.9484 0.8952 0.8952 0.7208 0.6550 0.6550 0.5527 0.5527 0.5511 0.4977 0.4977 0.1053 0.4438 0.4147 0.3712 0.3522 0.3377 0.1673 0.1709 0.1825 0.1827 0.2116 0.3079 0.2994 0.2278 0.2853 0.2781 0.2633 0.2572 0.2442 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64477331 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.26084562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62385364 PAW double counting = 61397.43691010 -59775.72320538 entropy T*S EENTRO = -0.00079601 eigenvalues EBANDS = -2586.91086740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79585736 eV energy without entropy = -416.79506135 energy(sigma->0) = -416.79559202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4955 total energy-change (2. order) :-0.3931401E-03 (-0.2599703E-06) number of electron 674.0000010 magnetization -0.0067101 augmentation part 200.2181122 magnetization -0.0027969 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.067939 electrons x Angstroem Tr[quadrupol] -14339.115289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 0.578560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97968E-03 rms(broyden)= 0.97907E-03 rms(prec ) = 0.10953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 16.7800 11.9308 3.3400 2.6828 1.6870 1.6870 2.0818 1.7065 1.7065 1.6977 0.9858 0.9858 1.0153 1.0153 0.7478 0.6594 0.6594 0.6970 0.5526 0.5526 0.4832 0.4832 0.1097 0.4485 0.4224 0.3715 0.3697 0.3380 0.1673 0.1709 0.1828 0.1828 0.2114 0.3130 0.3065 0.2271 0.2851 0.2851 0.2778 0.2633 0.2526 0.2441 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23075189 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.43538070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62424014 PAW double counting = 61397.46996329 -59775.75664169 entropy T*S EENTRO = -0.00079428 eigenvalues EBANDS = -2586.32270915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79625050 eV energy without entropy = -416.79545622 energy(sigma->0) = -416.79598574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5572 total energy-change (2. order) :-0.2228591E-03 (-0.3350400E-06) number of electron 674.0000010 magnetization -0.0033770 augmentation part 200.2179639 magnetization -0.0009883 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.065652 electrons x Angstroem Tr[quadrupol] -14339.246889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 3.105571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15222E-02 rms(broyden)= 0.15218E-02 rms(prec ) = 0.21977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 10.8268 10.8268 3.3588 2.6054 2.1254 1.7679 1.7679 1.3651 1.3651 1.0044 1.0044 0.8414 0.8414 0.8268 0.6570 0.6570 0.5797 0.5797 0.5348 0.5348 0.0473 0.4655 0.4257 0.3839 0.1673 0.1709 0.1809 0.1839 0.3417 0.3335 0.3335 0.3096 0.2888 0.2888 0.2334 0.2665 0.2540 0.2422 0.2469 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.75777207 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.64829292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62508059 PAW double counting = 61397.57850901 -59775.86586838 entropy T*S EENTRO = -0.00080292 eigenvalues EBANDS = -2588.63719080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79647336 eV energy without entropy = -416.79567043 energy(sigma->0) = -416.79620572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3661 total energy-change (2. order) : 0.7290040E-04 (-0.7539793E-07) number of electron 674.0000010 magnetization -0.0036262 augmentation part 200.2179021 magnetization -0.0017283 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.064503 electrons x Angstroem Tr[quadrupol] -14339.309137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 4.205948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17769E-02 rms(broyden)= 0.17766E-02 rms(prec ) = 0.26037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 10.9599 10.9599 3.4183 2.6056 2.1519 1.7676 1.7676 1.3454 1.3454 1.0915 1.0915 0.8314 0.8314 0.8516 0.0066 0.6980 0.6980 0.5890 0.5890 0.5617 0.5617 0.5257 0.4304 0.3847 0.1671 0.1709 0.1809 0.1830 0.3397 0.3397 0.3394 0.3134 0.2940 0.2916 0.2276 0.2676 0.2389 0.2541 0.2522 0.2444 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85815375 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.77780597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62562163 PAW double counting = 61397.53410764 -59775.82213540 entropy T*S EENTRO = -0.00080525 eigenvalues EBANDS = -2589.60785685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79640046 eV energy without entropy = -416.79559521 energy(sigma->0) = -416.79613204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3218 total energy-change (2. order) :-0.8979114E-06 (-0.3556980E-07) number of electron 674.0000010 magnetization -0.0036262 augmentation part 200.2179021 magnetization -0.0017283 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.063891 electrons x Angstroem Tr[quadrupol] -14339.337998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 4.737909 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39011690 Ewald energy TEWEN = 353894.44368668 -Hartree energ DENC = -403757.77423566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62560812 PAW double counting = 61397.54265810 -59775.83068313 entropy T*S EENTRO = -0.00080787 eigenvalues EBANDS = -2590.14337781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79640136 eV energy without entropy = -416.79559349 energy(sigma->0) = -416.79613207 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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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) -37.71811 E6 (eV) : -19.9444 E8 (eV) : -17.7737 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389371.72093388830.64814************ -349.80936 -211.98428 -29.25239 Hartree399610.10154399197.24659************ -241.20167 -169.72107 12.13738 E(xc) -2990.95870 -2991.28882 -3009.16349 -0.43579 -0.20259 -0.21868 Local ************************807208.27004 569.69415 379.65410 11.23222 n-local 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-.181E+02 0.157E-02 0.679E-03 0.316E-01 ----------------------------------------------------------------------------------------------- -.589E+02 -.162E+02 0.240E+02 0.284E-12 -.114E-12 -.523E-11 0.589E+02 0.162E+02 -.168E+02 0.767E-03 0.182E-02 -.718E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00079 6.36597 0.02072 0.001344 -0.003035 -0.002171 9.61779 8.76683 0.01675 0.002264 -0.001405 0.007461 8.23167 6.36689 0.02237 -0.000316 -0.001909 -0.011200 6.84374 8.76694 0.02936 0.001024 -0.001489 -0.003531 12.38542 3.96450 0.02138 0.004185 -0.000741 -0.000455 11.00267 1.56225 0.03140 0.001449 -0.000155 0.000983 9.61708 3.96466 0.02465 -0.000231 -0.001467 -0.008894 2.68738 1.56466 0.01953 -0.000346 0.002566 -0.006076 15.15927 8.76650 0.03400 0.003640 -0.001702 0.003477 13.77103 6.36775 0.01784 0.004152 -0.002203 -0.000024 12.38608 8.76624 0.02379 0.002736 0.000145 0.007457 5.45825 6.36669 0.01884 0.003230 -0.003734 -0.005172 8.23007 1.56262 0.02762 0.001183 0.002383 -0.001640 6.84624 3.96375 0.02231 -0.000626 0.001835 -0.001601 5.45917 1.56309 0.02524 0.001210 -0.000761 -0.004522 4.07229 3.96404 0.01612 0.002385 0.001391 -0.007831 12.38635 7.16074 2.31806 0.002672 -0.003389 -0.007489 11.00176 4.75687 2.31954 0.000659 -0.003925 -0.014625 9.61700 7.16390 2.31588 -0.004577 -0.001506 -0.007299 13.77197 4.75957 2.30662 0.004424 -0.002077 -0.002511 11.00209 9.56021 2.32398 -0.000128 0.001212 -0.002562 4.07443 2.35964 2.31639 -0.009152 -0.002464 -0.023009 8.23345 9.56443 2.31580 -0.005384 0.001921 -0.010539 12.39035 2.35528 2.32134 0.001901 0.002850 -0.001027 8.23083 4.75987 2.31529 -0.005792 0.001898 -0.002733 6.84203 7.16038 2.31790 0.002476 -0.000517 0.000117 5.45742 4.75807 2.30835 -0.000802 0.003583 -0.007227 15.15952 7.15821 2.31994 0.003915 -0.001091 -0.002486 9.61832 2.35410 2.32313 0.001146 0.002850 -0.005326 13.77204 9.55972 2.32786 0.004627 -0.001898 -0.004570 6.84462 2.35792 2.32218 -0.002092 0.000044 -0.010961 16.54591 9.55243 2.33804 0.001671 -0.003347 -0.002215 5.45965 3.14978 4.57105 -0.002636 -0.002150 -0.021245 4.06730 5.55031 4.55457 0.006384 0.004950 0.011706 2.67929 3.14978 4.56879 -0.002319 0.001434 -0.003611 12.38187 5.54910 4.56840 0.000407 -0.000878 -0.010027 6.84540 0.75469 4.58677 0.002142 0.003839 -0.008104 11.00041 7.95496 4.58146 0.000532 -0.001539 -0.010821 4.07091 0.75672 4.58114 -0.001592 -0.006606 -0.008802 13.77224 7.96021 4.57827 -0.001376 -0.004944 -0.000310 9.61916 5.55133 4.56929 -0.020385 0.005018 0.016167 8.23999 3.14936 4.57295 -0.010334 0.006192 0.004557 6.84274 5.55338 4.56155 0.001308 -0.000015 0.033932 11.00164 3.14457 4.58208 -0.016100 0.016155 0.007018 8.22918 7.96745 4.56666 0.002652 -0.041288 0.031618 1.29741 0.75153 4.58740 -0.003089 -0.003224 -0.013242 5.45780 7.94468 4.59939 -0.000366 -0.018820 0.015815 9.61752 0.74950 4.59245 -0.003960 0.001235 -0.005709 6.84946 3.93251 6.84777 0.006735 -0.004908 0.007267 5.45387 1.54073 6.88383 0.015826 0.016965 -0.021319 4.04802 3.92985 6.83307 0.023108 -0.024489 -0.027769 8.22911 1.54432 6.89094 -0.004429 0.007839 -0.016542 5.45131 6.33824 6.86576 -0.004572 -0.027021 0.032166 15.15119 8.75091 6.89445 -0.000701 -0.000970 -0.013386 13.75076 6.35476 6.84087 -0.007275 -0.003511 -0.007307 12.38219 8.75215 6.88668 -0.004755 0.006711 -0.016904 2.67681 1.54142 6.88360 0.001761 -0.005322 -0.019733 12.37541 3.94637 6.87712 -0.011889 -0.002212 -0.019504 10.99633 1.54579 6.89427 -0.010959 0.009701 -0.026858 9.61850 3.94601 6.88469 -0.034326 0.012736 0.035798 9.61382 8.75311 6.88094 -0.014000 -0.025370 -0.025707 8.24083 6.35965 6.84107 -0.017323 -0.062956 0.087043 6.84516 8.75336 6.88807 0.004866 -0.026781 -0.025446 10.99903 6.35171 6.87909 -0.017020 -0.011186 -0.024517 8.40659 3.47558 9.62297 0.124992 -0.695471 -1.239664 8.16263 5.28873 8.82281 0.222206 -0.330039 0.914149 5.52071 4.87445 9.61625 -0.089094 0.130414 0.173742 4.73105 6.21060 9.59939 -0.081202 0.023323 0.142257 7.76591 5.40034 9.77509 -0.370210 1.214542 -0.163981 4.75775 5.32896 9.18412 0.097045 0.147548 -0.070136 8.60023 3.27992 10.54805 -0.746164 0.179817 1.355400 6.31027 4.47337 11.38894 0.556756 -0.763223 0.137948 7.76246 4.59339 11.21344 0.386506 0.290639 -1.067741 ----------------------------------------------------------------------------------- total drift: -0.000631 0.000149 -0.015652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5145137379 eV energy without entropy= -454.5137058684 energy(sigma->0) = -454.51424445 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.201 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.790 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.375 0.213 7.202 7.790 13 0.376 0.214 7.201 7.791 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.790 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.197 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.199 7.837 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.202 7.839 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.199 7.836 49 0.375 0.216 7.216 7.808 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.793 53 0.360 0.216 7.202 7.778 54 0.374 0.212 7.207 7.794 55 0.376 0.214 7.210 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.207 7.801 61 0.376 0.215 7.202 7.793 62 0.381 0.224 7.211 7.816 63 0.374 0.212 7.206 7.792 64 0.375 0.215 7.203 7.793 65 1.193 0.689 0.384 2.266 66 1.070 0.623 0.299 1.992 67 1.147 0.645 0.346 2.137 68 1.176 0.626 0.352 2.154 69 0.149 0.638 0.000 0.787 70 0.147 0.639 0.000 0.787 71 0.152 0.629 0.000 0.781 72 0.154 0.625 0.000 0.779 73 0.526 0.661 0.095 1.282 -------------------------------------------------- tot 29.39 21.38 462.31 513.08 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): 5527.881 User time (sec): 4354.953 System time (sec): 1172.928 Elapsed time (sec): 5536.311 Maximum memory used (kb): 212648. Average memory used (kb): N/A Minor page faults: 181711 Major page faults: 0 Voluntary context switches: 3782