vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 22:57:53 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.80 7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.79 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77 30 2.77 10 2.79 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 17 2.77 24 2.77 44 2.77 20 2.77 7 2.80 5 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 18 2.77 26 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.76 38 2.77 23 2.77 30 2.77 19 2.77 17 2.77 22 2.77 31 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 39 2.77 31 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 22 2.77 32 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 26 2.77 27 2.77 42 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77 23 2.78 3 2.80 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77 30 2.78 9 2.79 12 2.79 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 48 2.77 31 2.77 32 2.77 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 31 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.77 22 2.77 30 2.77 37 2.77 27 2.77 25 2.77 21 2.77 29 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.328 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 27 2.77 43 2.77 35 2.78 34 2.78 42 2.78 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.78 47 2.78 33 2.78 40 2.78 43 2.78 53 2.78 55 2.80 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 44 2.77 39 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 42 2.77 40 2.77 33 2.77 48 2.77 31 2.77 21 2.77 39 2.77 38 2.78 50 2.80 56 2.80 52 2.81 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.76 21 2.76 22 2.77 23 2.77 38 2.77 35 2.77 33 2.77 46 2.77 37 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.158- 36 2.76 18 2.76 25 2.76 43 2.77 42 2.77 44 2.77 62 2.77 19 2.78 38 2.78 45 2.79 64 2.80 60 2.81 42 0.579 0.328 0.158- 29 2.76 48 2.76 49 2.76 44 2.76 37 2.77 31 2.77 41 2.77 25 2.77 43 2.78 33 2.78 60 2.80 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 33 2.77 53 2.77 45 2.78 42 2.78 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 24 2.76 48 2.77 46 2.77 41 2.77 36 2.77 35 2.77 18 2.77 60 2.79 58 2.80 59 2.81 45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.76 46 2.77 47 2.77 38 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 24 2.77 45 2.77 44 2.77 35 2.77 47 2.77 48 2.77 23 2.77 39 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 28 2.77 45 2.77 48 2.77 40 2.77 34 2.78 43 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 42 2.76 44 2.77 32 2.77 40 2.77 37 2.77 30 2.77 46 2.77 47 2.77 29 2.77 59 2.80 54 2.80 52 2.81 49 0.413 0.410 0.235- 33 2.76 42 2.76 52 2.76 50 2.77 60 2.78 43 2.79 51 2.79 53 2.80 62 2.82 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.77 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.238- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.235- 68 2.72 47 2.76 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.80 55 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80 40 2.81 57 0.162 0.161 0.237- 63 2.75 51 2.77 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 54 2.77 52 2.77 58 2.77 57 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.80 42 2.80 41 2.81 61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.236- 66 2.23 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80 60 2.80 49 2.82 63 0.162 0.912 0.237- 57 2.75 62 2.76 59 2.77 53 2.77 61 2.77 54 2.78 46 2.80 47 2.80 45 2.81 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81 38 2.81 65 0.542 0.399 0.331- 69 1.13 71 1.36 66 1.83 73 1.88 66 0.455 0.573 0.306- 69 1.01 65 1.83 62 2.23 67 0.252 0.496 0.326- 70 0.98 68 1.56 68 0.110 0.635 0.325- 70 0.97 67 1.56 53 2.72 69 0.444 0.496 0.320- 66 1.01 65 1.13 70 0.156 0.538 0.316- 68 0.97 67 0.98 71 0.592 0.349 0.374- 65 1.36 72 0.339 0.472 0.399- 73 0.458 0.487 0.387- 65 1.88 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660885870 0.663053010 0.000936740 0.411063710 0.912997760 0.000728680 0.411112970 0.663117860 0.001034540 0.161007020 0.913032420 0.000996910 0.911059110 0.412944820 0.001047620 0.911220150 0.162876440 0.001164900 0.661044230 0.413056720 0.000987430 0.161046980 0.163114460 0.000933360 0.911059970 0.913029910 0.001188780 0.910843290 0.663075970 0.000942730 0.660944570 0.913010580 0.000947480 0.161099890 0.663042370 0.001007340 0.661079430 0.162914050 0.001056910 0.411192330 0.412923640 0.001069630 0.411020770 0.162888960 0.001025640 0.161071820 0.412884170 0.000977830 0.744441030 0.746017630 0.079879610 0.744455660 0.495913390 0.079973130 0.494569300 0.746117120 0.079959920 0.994608110 0.495951530 0.079861520 0.494570480 0.996021100 0.079940740 0.244805590 0.246213280 0.080091820 0.244668180 0.996171900 0.079752510 0.994900930 0.246164840 0.080130230 0.494647670 0.495907240 0.080027270 0.244639810 0.745872200 0.079955720 0.244641160 0.495867540 0.079813440 0.994618700 0.745823130 0.079892260 0.744585670 0.246036130 0.080059580 0.744363180 0.996192190 0.080075330 0.494529760 0.246048090 0.080085390 0.994774500 0.995674120 0.080231760 0.328476200 0.328684470 0.157647810 0.077842340 0.578826140 0.157057390 0.078161420 0.328670400 0.157805820 0.827667210 0.578503910 0.157399500 0.578232000 0.079175270 0.157863540 0.578155090 0.828813120 0.157625180 0.328230020 0.078738260 0.157623800 0.827744470 0.829578710 0.157437710 0.578626220 0.578155080 0.157708370 0.579296020 0.328173570 0.157721780 0.328757790 0.578673680 0.157214670 0.828340510 0.328444570 0.157734460 0.327732020 0.829704270 0.157315330 0.077967150 0.078973490 0.157660100 0.078067620 0.829097580 0.157746610 0.827979420 0.079094630 0.157914030 0.412896800 0.409843540 0.235276130 0.412155300 0.160355200 0.236917020 0.160297400 0.410882960 0.235786110 0.662281500 0.161082510 0.237511690 0.161641080 0.662901890 0.235077680 0.910922020 0.912239290 0.237040480 0.909045390 0.662887870 0.235564340 0.661188000 0.911991560 0.236842910 0.161744970 0.160747570 0.236834960 0.910794860 0.411481680 0.236892360 0.911746220 0.161370770 0.236981510 0.663434770 0.410680310 0.236969380 0.411830610 0.911799790 0.236842760 0.412301470 0.664426420 0.235627300 0.161812450 0.912355400 0.236941370 0.661545790 0.661310270 0.236973040 0.541710320 0.398819010 0.331271330 0.454582940 0.573494750 0.306220240 0.252483220 0.496290510 0.326400570 0.110473650 0.635486860 0.324829720 0.443677820 0.495668010 0.319853260 0.156089460 0.537649240 0.316114920 0.592443700 0.349192840 0.373838090 0.339498230 0.471568440 0.398952930 0.457718880 0.486531020 0.386968430 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66088587 0.66305301 0.00093674 0.41106371 0.91299776 0.00072868 0.41111297 0.66311786 0.00103454 0.16100702 0.91303242 0.00099691 0.91105911 0.41294482 0.00104762 0.91122015 0.16287644 0.00116490 0.66104423 0.41305672 0.00098743 0.16104698 0.16311446 0.00093336 0.91105997 0.91302991 0.00118878 0.91084329 0.66307597 0.00094273 0.66094457 0.91301058 0.00094748 0.16109989 0.66304237 0.00100734 0.66107943 0.16291405 0.00105691 0.41119233 0.41292364 0.00106963 0.41102077 0.16288896 0.00102564 0.16107182 0.41288417 0.00097783 0.74444103 0.74601763 0.07987961 0.74445566 0.49591339 0.07997313 0.49456930 0.74611712 0.07995992 0.99460811 0.49595153 0.07986152 0.49457048 0.99602110 0.07994074 0.24480559 0.24621328 0.08009182 0.24466818 0.99617190 0.07975251 0.99490093 0.24616484 0.08013023 0.49464767 0.49590724 0.08002727 0.24463981 0.74587220 0.07995572 0.24464116 0.49586754 0.07981344 0.99461870 0.74582313 0.07989226 0.74458567 0.24603613 0.08005958 0.74436318 0.99619219 0.08007533 0.49452976 0.24604809 0.08008539 0.99477450 0.99567412 0.08023176 0.32847620 0.32868447 0.15764781 0.07784234 0.57882614 0.15705739 0.07816142 0.32867040 0.15780582 0.82766721 0.57850391 0.15739950 0.57823200 0.07917527 0.15786354 0.57815509 0.82881312 0.15762518 0.32823002 0.07873826 0.15762380 0.82774447 0.82957871 0.15743771 0.57862622 0.57815508 0.15770837 0.57929602 0.32817357 0.15772178 0.32875779 0.57867368 0.15721467 0.82834051 0.32844457 0.15773446 0.32773202 0.82970427 0.15731533 0.07796715 0.07897349 0.15766010 0.07806762 0.82909758 0.15774661 0.82797942 0.07909463 0.15791403 0.41289680 0.40984354 0.23527613 0.41215530 0.16035520 0.23691702 0.16029740 0.41088296 0.23578611 0.66228150 0.16108251 0.23751169 0.16164108 0.66290189 0.23507768 0.91092202 0.91223929 0.23704048 0.90904539 0.66288787 0.23556434 0.66118800 0.91199156 0.23684291 0.16174497 0.16074757 0.23683496 0.91079486 0.41148168 0.23689236 0.91174622 0.16137077 0.23698151 0.66343477 0.41068031 0.23696938 0.41183061 0.91179979 0.23684276 0.41230147 0.66442642 0.23562730 0.16181245 0.91235540 0.23694137 0.66154579 0.66131027 0.23697304 0.54171032 0.39881901 0.33127133 0.45458294 0.57349475 0.30622024 0.25248322 0.49629051 0.32640057 0.11047365 0.63548686 0.32482972 0.44367782 0.49566801 0.31985326 0.15608946 0.53764924 0.31611492 0.59244370 0.34919284 0.37383809 0.33949823 0.47156844 0.39895293 0.45771888 0.48653102 0.38696843 position of ions in cartesian coordinates (Angst): 11.00277566 6.36632764 0.02721456 9.61857861 8.76618126 0.02116991 8.23392821 6.36695030 0.03005588 6.84641746 8.76651405 0.02896264 12.38995907 3.96490474 0.03043589 11.00550313 1.56386407 0.03384315 9.61868963 3.96597915 0.02868722 2.68972835 1.56614943 0.02711636 15.16216491 8.76648995 0.03453693 13.77415562 6.36654809 0.02738858 12.38905356 8.76630435 0.02752658 5.46163995 6.36622548 0.02926566 8.23242670 1.56422519 0.03070578 6.84786911 3.96470138 0.03107533 5.45991248 1.56398429 0.02979732 4.07458945 3.96432240 0.02840832 12.38905344 7.16291546 2.32069533 11.00277548 4.76153049 2.32341231 9.61930230 7.16387072 2.32302852 13.77640188 4.76189669 2.32016977 11.00464541 9.56333289 2.32247130 4.07900569 2.36402578 2.32686054 8.23483978 9.56478080 2.31700276 12.39496851 2.36356068 2.32797644 8.23314542 4.76147144 2.32498520 6.84700157 7.16151911 2.32290650 5.46112839 4.76109025 2.31877293 15.16166982 7.16104796 2.32106284 9.61903499 2.36232487 2.32592389 13.77502030 9.56497561 2.32638146 6.84675664 2.36243970 2.32667373 16.54843344 9.56000135 2.33092613 5.46382816 3.15587592 4.58004910 4.07172349 5.55762028 4.56289597 2.68853546 3.15574082 4.58463967 12.38316990 5.55452637 4.57283509 6.84970392 0.76020424 4.58631658 11.00443060 7.95787937 4.57939164 4.07553466 0.75600827 4.57935155 13.77584688 7.96523021 4.57394519 9.62014385 5.55117707 4.58180851 8.24181004 3.15097049 4.58219811 6.85275261 5.55615643 4.56746534 11.00444345 3.15357251 4.58256649 8.23295534 7.96643578 4.57038975 1.30219946 0.75826684 4.58040615 5.46158817 7.96061063 4.58291948 9.61818134 0.75942997 4.58778343 6.84969202 3.93512768 6.83533902 5.45844513 1.53965630 6.88301083 4.05490993 3.94510771 6.85015517 8.23560088 1.54663959 6.90028743 5.46686132 6.36487665 6.82957357 15.15625271 8.75889878 6.88659764 13.75317977 6.36474204 6.84371222 12.38610356 8.75652020 6.88085776 2.68434616 1.54342365 6.88062679 12.37891851 3.95085634 6.88229440 11.00298901 1.54940733 6.88488442 9.63201980 3.94316196 6.88453202 9.62044027 8.75467891 6.88085340 8.25435893 6.37951448 6.84554136 6.85159415 8.76001362 6.88371826 11.00043133 6.34959466 6.88463835 8.21672059 3.82927526 9.62423110 8.21905422 5.50643074 8.89643652 5.55041723 4.76515142 9.48272378 4.74759936 6.10165024 9.43708680 7.66672167 4.75917446 9.29250863 4.71097936 5.16225877 9.18390084 8.50409630 3.35278778 10.86089814 6.37809833 4.52778156 11.59054482 7.77174305 4.67144532 11.24236619 -------------------------------------------------------------------------------------------------------- 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 4621 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4231230E+04 (-0.2538789E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14437.389396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846768 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404891.83913419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26541081 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00364870 eigenvalues EBANDS = 2475.77742687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.23021436 eV energy without entropy = 4231.22656566 energy(sigma->0) = 4231.22899813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4333367E+04 (-0.3932175E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14437.389396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846768 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404891.83913419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26541081 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00037539 eigenvalues EBANDS = -1857.58675148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.13723730 eV energy without entropy = -102.13761269 energy(sigma->0) = -102.13736243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3231317E+03 (-0.3025419E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14437.389396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846768 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404891.83913419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26541081 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00844596 eigenvalues EBANDS = -2180.72650858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.26892383 eV energy without entropy = -425.27736979 energy(sigma->0) = -425.27173915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8615727E+01 (-0.8501769E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14437.389396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846768 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404891.83913419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26541081 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00914226 eigenvalues EBANDS = -2189.34293139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.88465035 eV energy without entropy = -433.89379261 energy(sigma->0) = -433.88769777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2928032E+00 (-0.2918867E+00) number of electron 674.0000009 magnetization 69.7965910 augmentation part 188.6497416 magnetization 54.4947561 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14437.389396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99277E+01 rms(broyden)= 0.99273E+01 rms(prec ) = 0.99963E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846768 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404891.83913419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26541081 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00895085 eigenvalues EBANDS = -2189.63554320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.17745356 eV energy without entropy = -434.18640441 energy(sigma->0) = -434.18043717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.5507570E+02 (-0.1127783E+02) number of electron 674.0000009 magnetization 66.5990851 augmentation part 198.5620098 magnetization 48.0964675 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.206195 electrons x Angstroem Tr[quadrupol] -14427.464627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 1.734879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68446E+01 rms(broyden)= 0.68444E+01 rms(prec ) = 0.70738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38592800 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404147.78999087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.61682707 PAW double counting = 52052.63488844 -50343.93720835 entropy T*S EENTRO = -0.00076659 eigenvalues EBANDS = -2797.52390547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.10175697 eV energy without entropy = -379.10099038 energy(sigma->0) = -379.10150144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.1603083E+03 (-0.1913561E+02) number of electron 674.0000009 magnetization 63.9343739 augmentation part 192.8513551 magnetization 50.6514378 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.709497 electrons x Angstroem Tr[quadrupol] -14448.131915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.214776 eV added-field ion interaction -47.049526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96735E+01 rms(broyden)= 0.96732E+01 rms(prec ) = 0.11446E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 1.3750 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.38799025 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404934.03346551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67101907 PAW double counting = 57003.37577725 -55338.89647128 entropy T*S EENTRO = 0.00523410 eigenvalues EBANDS = -2065.43258750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -539.41003283 eV energy without entropy = -539.41526693 energy(sigma->0) = -539.41177753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.6129082E+02 (-0.9290238E+01) number of electron 674.0000009 magnetization 62.4289023 augmentation part 198.5553819 magnetization 49.1639469 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.766865 electrons x Angstroem Tr[quadrupol] -14444.276623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.223967 eV added-field ion interaction 81.066991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76672E+01 rms(broyden)= 0.76665E+01 rms(prec ) = 0.96922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7716 1.6349 0.4638 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.49531615 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404466.33112739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.35164327 PAW double counting = 59966.51699471 -58335.54084587 entropy T*S EENTRO = -0.01289286 eigenvalues EBANDS = -2570.11077453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.11921573 eV energy without entropy = -478.10632287 energy(sigma->0) = -478.11491811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.5359587E+02 (-0.4405597E+01) number of electron 674.0000009 magnetization 60.2064483 augmentation part 201.1100217 magnetization 50.4033267 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.777993 electrons x Angstroem Tr[quadrupol] -14431.865936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092484 eV added-field ion interaction -46.788930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58903E+01 rms(broyden)= 0.58896E+01 rms(prec ) = 0.81836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 1.9907 0.7277 0.3092 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.77087778 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404230.15696110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07759726 PAW double counting = 61055.35595542 -59436.35977401 entropy T*S EENTRO = 0.00916139 eigenvalues EBANDS = -2614.73267267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.52334513 eV energy without entropy = -424.53250652 energy(sigma->0) = -424.52639893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) : 0.2044067E+02 (-0.4698785E+01) number of electron 674.0000009 magnetization 57.9736265 augmentation part 200.7944581 magnetization 40.8949730 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.229211 electrons x Angstroem Tr[quadrupol] -14445.281692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044204 eV added-field ion interaction 36.014934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48673E+01 rms(broyden)= 0.48670E+01 rms(prec ) = 0.59755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.2337 0.8119 0.3543 0.2643 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.62302295 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404487.48905384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54291775 PAW double counting = 61900.25657959 -60287.20017782 entropy T*S EENTRO = 0.00552438 eigenvalues EBANDS = -2413.33395674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.08267294 eV energy without entropy = -404.08819732 energy(sigma->0) = -404.08451440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9613 total energy-change (2. order) : 0.2489039E+02 (-0.8315762E+00) number of electron 674.0000009 magnetization 57.0273395 augmentation part 200.7927926 magnetization 42.1259623 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.189337 electrons x Angstroem Tr[quadrupol] -14444.393743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction 1.028124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31403E+01 rms(broyden)= 0.31402E+01 rms(prec ) = 0.36202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 1.9222 0.8229 0.8229 0.2807 0.2807 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67936822 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404552.46104427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35448639 PAW double counting = 62482.77947667 -60873.05494290 entropy T*S EENTRO = 0.01197632 eigenvalues EBANDS = -2287.01407014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.19227892 eV energy without entropy = -379.20425524 energy(sigma->0) = -379.19627103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.4555971E+01 (-0.6002319E+00) number of electron 674.0000009 magnetization 55.9352388 augmentation part 200.9871370 magnetization 40.0992320 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.241773 electrons x Angstroem Tr[quadrupol] -14441.467925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001710 eV added-field ion interaction 1.312861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23768E+01 rms(broyden)= 0.23767E+01 rms(prec ) = 0.29460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 1.8466 0.9001 0.9001 0.4023 0.2678 0.2678 0.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96344295 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404493.33215651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91896639 PAW double counting = 61808.21779741 -60188.86346680 entropy T*S EENTRO = -0.00153074 eigenvalues EBANDS = -2353.05183116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63630767 eV energy without entropy = -374.63477693 energy(sigma->0) = -374.63579742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.6676230E+00 (-0.3013299E+00) number of electron 674.0000009 magnetization 54.6536432 augmentation part 200.8046782 magnetization 38.6623423 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.037872 electrons x Angstroem Tr[quadrupol] -14440.599193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 0.544636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14751E+01 rms(broyden)= 0.14750E+01 rms(prec ) = 0.16017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 1.9468 0.9141 0.9141 0.6155 0.2738 0.2738 0.1146 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19688660 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404478.69807841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.65639055 PAW double counting = 61740.83661420 -60119.45819474 entropy T*S EENTRO = -0.00220189 eigenvalues EBANDS = -2366.01257173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96868464 eV energy without entropy = -373.96648275 energy(sigma->0) = -373.96795068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.2170481E+01 (-0.1353162E+00) number of electron 674.0000009 magnetization 53.2668649 augmentation part 200.8076991 magnetization 37.0833942 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.238837 electrons x Angstroem Tr[quadrupol] -14440.314188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -3.434728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12364E+01 rms(broyden)= 0.12363E+01 rms(prec ) = 0.13767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6216 1.9809 0.9245 0.9245 0.5759 0.1146 0.2995 0.2995 0.2375 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21589543 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404480.74601352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.32022800 PAW double counting = 61913.88637480 -60293.95447279 entropy T*S EENTRO = -0.01389396 eigenvalues EBANDS = -2358.35975468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13916593 eV energy without entropy = -376.12527197 energy(sigma->0) = -376.13453461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.4611394E+01 (-0.1059229E+00) number of electron 674.0000009 magnetization 50.8071751 augmentation part 200.7711210 magnetization 34.5177902 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.285881 electrons x Angstroem Tr[quadrupol] -14440.635562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002391 eV added-field ion interaction -4.111260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11507E+01 rms(broyden)= 0.11507E+01 rms(prec ) = 0.13325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.0265 1.0660 1.0660 0.6308 0.6308 0.5513 0.2746 0.2746 0.1146 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53864128 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404493.46989047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23440097 PAW double counting = 61974.27613737 -60354.70629025 entropy T*S EENTRO = -0.00026312 eigenvalues EBANDS = -2346.13576690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75056033 eV energy without entropy = -380.75029722 energy(sigma->0) = -380.75047263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.5898235E+01 (-0.2644339E+00) number of electron 674.0000009 magnetization 47.6474435 augmentation part 200.5177209 magnetization 32.1800837 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.135495 electrons x Angstroem Tr[quadrupol] -14441.542179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction -1.948558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10901E+01 rms(broyden)= 0.10901E+01 rms(prec ) = 0.11514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 2.1894 1.3776 1.3776 0.9886 0.5590 0.5590 0.1146 0.2773 0.2773 0.2401 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70319751 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404524.51940064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64700063 PAW double counting = 61980.89544805 -60360.90282693 entropy T*S EENTRO = 0.00163879 eigenvalues EBANDS = -2319.98632314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.64879492 eV energy without entropy = -386.65043372 energy(sigma->0) = -386.64934119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.5115609E+01 (-0.1816894E+00) number of electron 674.0000009 magnetization 46.1022623 augmentation part 200.3267553 magnetization 31.3230093 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.018602 electrons x Angstroem Tr[quadrupol] -14442.277754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.378526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91352E+00 rms(broyden)= 0.91349E+00 rms(prec ) = 0.96968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 2.2322 1.4123 1.4123 1.0388 0.5108 0.5108 0.5111 0.1146 0.2744 0.2744 0.2030 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27375639 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404552.83652938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.45697538 PAW double counting = 61980.10754718 -60359.69193231 entropy T*S EENTRO = -0.00402481 eigenvalues EBANDS = -2295.58266701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.76440377 eV energy without entropy = -391.76037896 energy(sigma->0) = -391.76306217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.1239689E+01 (-0.3869577E-01) number of electron 674.0000009 magnetization 43.8847170 augmentation part 200.2703794 magnetization 29.3992837 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.058786 electrons x Angstroem Tr[quadrupol] -14442.125232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -1.371594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78400E+00 rms(broyden)= 0.78399E+00 rms(prec ) = 0.82015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 2.1790 1.4411 1.2352 1.2352 0.6412 0.6412 0.5686 0.1146 0.2749 0.2749 0.3116 0.2309 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28059767 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404553.16187101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.90515342 PAW double counting = 61923.13713113 -60301.95526425 entropy T*S EENTRO = -0.00035659 eigenvalues EBANDS = -2295.72195391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.00409274 eV energy without entropy = -393.00373615 energy(sigma->0) = -393.00397388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2815726E+01 (-0.6434008E-01) number of electron 674.0000009 magnetization 41.9345296 augmentation part 200.2317834 magnetization 28.1368473 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.100909 electrons x Angstroem Tr[quadrupol] -14441.924571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -1.752252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68876E+00 rms(broyden)= 0.68875E+00 rms(prec ) = 0.75541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.0940 2.0940 1.0300 1.0300 0.7591 0.7591 0.4740 0.4740 0.1146 0.2773 0.2773 0.2514 0.2031 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89974266 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404550.94851526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.21504818 PAW double counting = 61805.79827856 -60183.08798516 entropy T*S EENTRO = -0.00163616 eigenvalues EBANDS = -2300.20722284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.81981923 eV energy without entropy = -395.81818307 energy(sigma->0) = -395.81927385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.2334878E+01 (-0.4531614E-01) number of electron 674.0000009 magnetization 41.3853399 augmentation part 200.1936292 magnetization 28.2641259 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.108328 electrons x Angstroem Tr[quadrupol] -14441.804656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -4.466759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62311E+00 rms(broyden)= 0.62310E+00 rms(prec ) = 0.67919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 2.1049 2.1049 1.0181 1.0181 0.7963 0.7963 0.4668 0.4668 0.1146 0.2807 0.2807 0.2497 0.2497 0.2039 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18519026 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404551.61556642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.61443946 PAW double counting = 61723.67023420 -60099.84444206 entropy T*S EENTRO = -0.01032790 eigenvalues EBANDS = -2298.66669533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.15469701 eV energy without entropy = -398.14436910 energy(sigma->0) = -398.15125437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.5913975E+00 (-0.5650082E-02) number of electron 674.0000009 magnetization 38.8518190 augmentation part 200.1818685 magnetization 25.9807604 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.103794 electrons x Angstroem Tr[quadrupol] -14441.804362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -5.208880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60066E+00 rms(broyden)= 0.60066E+00 rms(prec ) = 0.64393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 2.2161 2.2161 1.1351 1.1351 0.9786 0.9786 0.5434 0.5434 0.5678 0.1146 0.3450 0.2757 0.2757 0.2455 0.2034 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.44309692 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404552.25382392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.12688722 PAW double counting = 61716.58990065 -60092.65382510 entropy T*S EENTRO = -0.01422613 eigenvalues EBANDS = -2297.49657490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.74609447 eV energy without entropy = -398.73186833 energy(sigma->0) = -398.74135242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12206 total energy-change (2. order) :-0.1885846E+01 (-0.4587375E-01) number of electron 674.0000009 magnetization 33.9509992 augmentation part 200.1551859 magnetization 22.1404549 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.084439 electrons x Angstroem Tr[quadrupol] -14442.141456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -4.489469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55640E+00 rms(broyden)= 0.55639E+00 rms(prec ) = 0.58273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 3.2366 2.1455 1.4171 1.4171 0.9101 0.9101 0.6826 0.5828 0.5828 0.4175 0.1146 0.2761 0.2761 0.2893 0.2454 0.2031 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16261519 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404556.98761039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70356168 PAW double counting = 61711.02825483 -60087.06419681 entropy T*S EENTRO = -0.02267904 eigenvalues EBANDS = -2293.96435645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63194019 eV energy without entropy = -400.60926116 energy(sigma->0) = -400.62438051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13978 total energy-change (2. order) :-0.3463073E+01 (-0.1411111E+00) number of electron 674.0000009 magnetization 28.1871210 augmentation part 200.0925435 magnetization 18.1860476 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081898 electrons x Angstroem Tr[quadrupol] -14442.492709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -4.110030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52896E+00 rms(broyden)= 0.52895E+00 rms(prec ) = 0.57013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 4.7328 2.1289 1.4949 1.4949 0.8898 0.8898 0.7610 0.6164 0.6164 0.4993 0.1146 0.2758 0.2758 0.3339 0.2757 0.2423 0.2035 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54206643 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404559.00313530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.11502667 PAW double counting = 61664.60885247 -60040.40081047 entropy T*S EENTRO = -0.01507526 eigenvalues EBANDS = -2293.45440843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.09501311 eV energy without entropy = -404.07993784 energy(sigma->0) = -404.08998802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14335 total energy-change (2. order) :-0.3741096E+01 (-0.1602217E+00) number of electron 674.0000009 magnetization 23.3031743 augmentation part 199.9813004 magnetization 15.4451089 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.103087 electrons x Angstroem Tr[quadrupol] -14442.650491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -5.173390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57801E+00 rms(broyden)= 0.57800E+00 rms(prec ) = 0.64169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 6.7234 2.1137 1.5773 1.5773 0.9296 0.9296 0.7141 0.6179 0.6179 0.4915 0.4915 0.1146 0.2761 0.2761 0.3196 0.2460 0.2181 0.2037 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47859152 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404551.48853367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14675583 PAW double counting = 61584.47568562 -59959.95291715 entropy T*S EENTRO = -0.02310546 eigenvalues EBANDS = -2300.98505627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.83610878 eV energy without entropy = -407.81300332 energy(sigma->0) = -407.82840696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13684 total energy-change (2. order) :-0.1931922E+01 (-0.8576488E-01) number of electron 674.0000009 magnetization 21.1396151 augmentation part 199.9495090 magnetization 15.4540239 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.108885 electrons x Angstroem Tr[quadrupol] -14442.722525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -4.489718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57510E+00 rms(broyden)= 0.57509E+00 rms(prec ) = 0.62355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 7.3264 2.1009 1.6060 1.6060 0.9600 0.9600 0.6233 0.6233 0.6522 0.5003 0.5003 0.3287 0.2763 0.2763 0.1146 0.2482 0.2253 0.2038 0.2074 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16222722 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404538.57861991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41614489 PAW double counting = 61532.12037774 -59907.71743719 entropy T*S EENTRO = -0.02869083 eigenvalues EBANDS = -2314.65450396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76803126 eV energy without entropy = -409.73934043 energy(sigma->0) = -409.75846765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.9374213E+00 (-0.1379824E-01) number of electron 674.0000009 magnetization 22.2531394 augmentation part 199.9449098 magnetization 17.7005154 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116047 electrons x Angstroem Tr[quadrupol] -14442.733199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -4.438827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56514E+00 rms(broyden)= 0.56514E+00 rms(prec ) = 0.60517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 7.2061 2.1132 1.5600 1.5600 0.9246 0.9246 0.4376 0.7091 0.6080 0.6080 0.5679 0.5679 0.1146 0.3304 0.2760 0.2760 0.2557 0.2401 0.2034 0.2099 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21307124 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404530.84622771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43682769 PAW double counting = 61520.90471325 -59896.79299683 entropy T*S EENTRO = -0.02523992 eigenvalues EBANDS = -2322.10807107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70545255 eV energy without entropy = -410.68021263 energy(sigma->0) = -410.69703924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.1891239E+00 (-0.3426602E-02) number of electron 674.0000009 magnetization 25.0448087 augmentation part 199.9524396 magnetization 19.7624182 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.102001 electrons x Angstroem Tr[quadrupol] -14442.816783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -3.597212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53059E+00 rms(broyden)= 0.53059E+00 rms(prec ) = 0.56166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 7.0496 2.0976 1.6151 1.5106 1.5106 0.9075 0.9075 0.7361 0.6057 0.6057 0.6425 0.6425 0.1146 0.3687 0.2759 0.2759 0.3124 0.2526 0.2424 0.2034 0.2099 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05477589 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404535.97715958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29132417 PAW double counting = 61521.36512511 -59897.00276511 entropy T*S EENTRO = -0.03006284 eigenvalues EBANDS = -2318.10828487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89457642 eV energy without entropy = -410.86451359 energy(sigma->0) = -410.88455548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) : 0.3097785E+00 (-0.1029794E-01) number of electron 674.0000009 magnetization 27.0689343 augmentation part 199.9511539 magnetization 20.0881550 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.081461 electrons x Angstroem Tr[quadrupol] -14442.960141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -2.629786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49358E+00 rms(broyden)= 0.49357E+00 rms(prec ) = 0.51693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 6.9136 2.6873 2.0892 1.4897 1.4897 0.9219 0.9219 0.6912 0.6874 0.6874 0.6195 0.6195 0.4107 0.1146 0.2759 0.2759 0.3306 0.2791 0.2510 0.2355 0.2035 0.2093 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02231253 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404545.44228910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75755542 PAW double counting = 61544.11740762 -59919.65575092 entropy T*S EENTRO = -0.02343495 eigenvalues EBANDS = -2309.87306927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58479787 eV energy without entropy = -410.56136293 energy(sigma->0) = -410.57698622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) : 0.1132917E+00 (-0.4033158E-02) number of electron 674.0000009 magnetization 31.1160799 augmentation part 199.9495520 magnetization 23.1462150 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.078201 electrons x Angstroem Tr[quadrupol] -14443.000837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -2.524559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00 rms(prec ) = 0.50322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 6.6729 4.5661 2.0937 1.4602 1.4602 0.9864 0.9864 0.6931 0.6931 0.6691 0.6691 0.6406 0.5010 0.3765 0.1146 0.2760 0.2760 0.3099 0.2520 0.2400 0.2099 0.2034 0.1865 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12755446 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404549.12397505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99213413 PAW double counting = 61567.12492704 -59942.81617760 entropy T*S EENTRO = -0.01327674 eigenvalues EBANDS = -2306.27516321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47150617 eV energy without entropy = -410.45822944 energy(sigma->0) = -410.46708060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) : 0.1538816E+00 (-0.8487026E-02) number of electron 674.0000009 magnetization 28.4402257 augmentation part 199.9436468 magnetization 19.1069073 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.082302 electrons x Angstroem Tr[quadrupol] -14443.014033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -3.148065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56114E+00 rms(broyden)= 0.56114E+00 rms(prec ) = 0.57676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 7.0550 3.0025 2.0806 1.4653 1.4653 0.9756 0.9756 0.5006 0.7660 0.7660 0.6380 0.6380 0.6445 0.5209 0.1146 0.3721 0.2760 0.2760 0.3083 0.2525 0.2406 0.2098 0.2034 0.1894 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50402978 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404553.43145190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43836768 PAW double counting = 61611.91708126 -59988.03035995 entropy T*S EENTRO = -0.00847565 eigenvalues EBANDS = -2301.21928656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31762454 eV energy without entropy = -410.30914889 energy(sigma->0) = -410.31479932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2638091E+00 (-0.3136505E-02) number of electron 674.0000009 magnetization 18.2081634 augmentation part 199.9425100 magnetization 9.6604680 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.076051 electrons x Angstroem Tr[quadrupol] -14442.943664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -2.682039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50248E+00 rms(broyden)= 0.50248E+00 rms(prec ) = 0.52198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 9.3911 1.9937 1.9937 2.0343 1.5036 1.5036 1.1025 1.1025 0.8353 0.8353 0.6261 0.6261 0.5955 0.5955 0.4013 0.1146 0.2759 0.2759 0.3287 0.2973 0.2516 0.2409 0.2098 0.2034 0.1748 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97008443 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404547.07044810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02004729 PAW double counting = 61586.54241465 -59962.54051985 entropy T*S EENTRO = -0.00658610 eigenvalues EBANDS = -2308.00889676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58143365 eV energy without entropy = -410.57484755 energy(sigma->0) = -410.57923829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14973 total energy-change (2. order) :-0.9133872E+00 (-0.7730335E-01) number of electron 674.0000009 magnetization 9.6098615 augmentation part 199.9847237 magnetization 5.7814369 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059916 electrons x Angstroem Tr[quadrupol] -14442.239839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -2.113014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57818E+00 rms(broyden)= 0.57815E+00 rms(prec ) = 0.58940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 14.1866 2.1483 2.1483 2.0759 1.5373 1.5373 1.2197 1.2197 0.8156 0.8156 0.6278 0.6278 0.6137 0.6137 0.4866 0.1146 0.3533 0.2759 0.2759 0.3160 0.2839 0.2529 0.2400 0.2097 0.2034 0.1748 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53917373 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404499.98556502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65153742 PAW double counting = 61516.40175657 -59893.21848958 entropy T*S EENTRO = -0.02200264 eigenvalues EBANDS = -2354.37370214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.49482087 eV energy without entropy = -411.47281823 energy(sigma->0) = -411.48748666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14537 total energy-change (2. order) :-0.9832260E+00 (-0.3389974E-01) number of electron 674.0000009 magnetization 5.0743417 augmentation part 200.0376613 magnetization 3.7504771 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.021316 electrons x Angstroem Tr[quadrupol] -14441.490589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.433747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43993E+00 rms(broyden)= 0.43992E+00 rms(prec ) = 0.45242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 16.3297 2.0931 2.0931 2.0951 1.5863 1.5863 1.2172 1.2172 0.7759 0.7759 0.6324 0.6324 0.6362 0.6362 0.5164 0.1146 0.2759 0.2759 0.3372 0.3316 0.2983 0.2551 0.2389 0.2091 0.2034 0.1999 0.1747 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21853205 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404461.24054000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39587863 PAW double counting = 61448.85644104 -59826.09245431 entropy T*S EENTRO = 0.01705257 eigenvalues EBANDS = -2394.14542766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47804689 eV energy without entropy = -412.49509947 energy(sigma->0) = -412.48373108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.8266490E+00 (-0.8636004E-02) number of electron 674.0000009 magnetization 4.9496058 augmentation part 200.0723373 magnetization 4.1805526 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.003844 electrons x Angstroem Tr[quadrupol] -14441.134754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.055284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27877E+00 rms(broyden)= 0.27877E+00 rms(prec ) = 0.28681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 16.2526 2.0942 2.0942 2.0851 1.5938 1.5938 1.2136 1.2136 0.7534 0.7534 0.6365 0.6365 0.6341 0.6341 0.5165 0.1146 0.2759 0.2759 0.3237 0.3237 0.2947 0.2577 0.2379 0.2094 0.2034 0.1872 0.1749 0.1880 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59700801 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404441.41145919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44839020 PAW double counting = 61416.82476198 -59794.13484247 entropy T*S EENTRO = 0.00608116 eigenvalues EBANDS = -2414.14710640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30469591 eV energy without entropy = -413.31077707 energy(sigma->0) = -413.30672296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.1110359E+00 (-0.7199213E-03) number of electron 674.0000009 magnetization 6.3575901 augmentation part 200.0741222 magnetization 5.6415717 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.007178 electrons x Angstroem Tr[quadrupol] -14440.982369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.146051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24917E+00 rms(broyden)= 0.24917E+00 rms(prec ) = 0.25612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 16.4012 2.2684 2.2684 1.9342 1.6526 1.6526 1.2172 1.2172 0.8680 0.8680 0.6801 0.6801 0.6179 0.6179 0.6739 0.6038 0.4805 0.1146 0.3579 0.2759 0.2759 0.3130 0.2829 0.2525 0.2403 0.2097 0.2034 0.1858 0.1750 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50623984 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404437.74172758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31278087 PAW double counting = 61427.13701717 -59804.53960880 entropy T*S EENTRO = 0.00499370 eigenvalues EBANDS = -2417.60789776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41573177 eV energy without entropy = -413.42072546 energy(sigma->0) = -413.41739633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11087 total energy-change (2. order) :-0.2680758E+00 (-0.1997986E-02) number of electron 674.0000009 magnetization 3.7865095 augmentation part 200.0905415 magnetization 2.9107324 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.005071 electrons x Angstroem Tr[quadrupol] -14440.717198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.103184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23975E+00 rms(broyden)= 0.23975E+00 rms(prec ) = 0.24678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 19.9187 2.1331 2.1331 2.0779 2.0779 1.4965 1.3654 1.3654 0.9619 0.9619 0.6930 0.6930 0.6285 0.6285 0.6281 0.6281 0.5369 0.1146 0.3719 0.2759 0.2759 0.3366 0.3064 0.2641 0.2513 0.2407 0.2098 0.2034 0.1854 0.1747 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54910825 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404428.10776115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94045113 PAW double counting = 61487.51703553 -59865.50620527 entropy T*S EENTRO = 0.00991534 eigenvalues EBANDS = -2426.59882220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68380758 eV energy without entropy = -413.69372292 energy(sigma->0) = -413.68711269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12688 total energy-change (2. order) :-0.5758643E+00 (-0.4973616E-02) number of electron 674.0000009 magnetization 2.0235038 augmentation part 200.1592092 magnetization 1.6044937 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.029003 electrons x Angstroem Tr[quadrupol] -14439.954279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.503634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13983E+00 rms(broyden)= 0.13983E+00 rms(prec ) = 0.14924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 21.1114 2.2147 2.2147 1.9703 1.9703 1.4582 1.4582 1.4697 1.0010 1.0010 0.7264 0.7264 0.6256 0.6256 0.6456 0.6456 0.5850 0.3869 0.3869 0.1146 0.2759 0.2759 0.3119 0.2959 0.2527 0.2527 0.2401 0.2098 0.2034 0.1855 0.1747 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15590201 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404395.72601299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07878456 PAW double counting = 61519.45888500 -59898.30384306 entropy T*S EENTRO = 0.00118182 eigenvalues EBANDS = -2458.43704004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25967190 eV energy without entropy = -414.26085372 energy(sigma->0) = -414.26006584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.4481547E+00 (-0.2030047E-02) number of electron 674.0000009 magnetization 1.3014694 augmentation part 200.1796313 magnetization 1.2077386 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.040537 electrons x Angstroem Tr[quadrupol] -14439.521544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 0.341072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11361E+00 rms(broyden)= 0.11361E+00 rms(prec ) = 0.12252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 21.6059 2.3440 2.3440 1.8633 1.8633 1.5185 1.5185 1.4985 1.0517 1.0517 0.7837 0.7837 0.6213 0.6213 0.6582 0.6469 0.6469 0.4166 0.3907 0.1146 0.2759 0.2759 0.3160 0.3160 0.2682 0.2541 0.2396 0.2034 0.2099 0.2185 0.1855 0.1747 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99331694 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404379.71355755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54486461 PAW double counting = 61512.37963770 -59891.34508459 entropy T*S EENTRO = -0.00186197 eigenvalues EBANDS = -2474.07761251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70782658 eV energy without entropy = -414.70596461 energy(sigma->0) = -414.70720593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.4460452E+00 (-0.1758812E-02) number of electron 674.0000009 magnetization 1.2587739 augmentation part 200.1880490 magnetization 1.3060569 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.069423 electrons x Angstroem Tr[quadrupol] -14439.136768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 2.862583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10443E+00 rms(broyden)= 0.10443E+00 rms(prec ) = 0.11458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 21.8007 2.4335 2.4335 1.8312 1.8312 1.5167 1.5167 1.5487 1.0869 1.0869 0.8223 0.8223 0.7012 0.6208 0.6208 0.6389 0.6389 0.4377 0.4377 0.1146 0.3707 0.2759 0.2759 0.3235 0.2958 0.2596 0.2513 0.2406 0.2098 0.2034 0.1854 0.1747 0.1700 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51473423 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404364.20983950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05592889 PAW double counting = 61516.74320760 -59895.75465160 entropy T*S EENTRO = -0.00182918 eigenvalues EBANDS = -2492.01389298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15387175 eV energy without entropy = -415.15204257 energy(sigma->0) = -415.15326202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.2335064E+00 (-0.1613194E-02) number of electron 674.0000009 magnetization 1.2066943 augmentation part 200.1873973 magnetization 1.2471310 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089217 electrons x Angstroem Tr[quadrupol] -14438.764360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 5.009717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71908E-01 rms(broyden)= 0.71906E-01 rms(prec ) = 0.79814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 22.2903 2.5757 2.5757 1.8228 1.8228 1.5272 1.5272 1.4076 1.4076 0.9163 0.9163 1.0015 0.7209 0.7209 0.6246 0.6246 0.6896 0.5771 0.5210 0.1146 0.3785 0.3440 0.2759 0.2759 0.3109 0.2846 0.2404 0.2508 0.2508 0.2098 0.2034 0.1855 0.1747 0.1713 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66177660 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404350.76316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80173253 PAW double counting = 61523.43093833 -59902.40982262 entropy T*S EENTRO = -0.00208884 eigenvalues EBANDS = -2507.61922111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38737811 eV energy without entropy = -415.38528927 energy(sigma->0) = -415.38668183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.1778816E-01 (-0.2320034E-02) number of electron 674.0000009 magnetization 0.8384924 augmentation part 200.1897888 magnetization 0.8511855 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.093123 electrons x Angstroem Tr[quadrupol] -14438.122074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 5.229011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66897E-01 rms(broyden)= 0.66896E-01 rms(prec ) = 0.69244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 22.5659 2.5766 2.5766 1.8386 1.8386 1.7817 1.7817 1.3898 1.3898 0.9510 0.9510 0.8432 0.7389 0.7389 0.6208 0.6208 0.6761 0.5522 0.5522 0.4475 0.3981 0.1146 0.2759 0.2759 0.3339 0.3061 0.2819 0.2503 0.2503 0.2404 0.2098 0.2034 0.1855 0.1747 0.1711 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88104956 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404331.67887698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75516123 PAW double counting = 61526.59414808 -59905.48400197 entropy T*S EENTRO = -0.00177218 eigenvalues EBANDS = -2526.98334479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40516627 eV energy without entropy = -415.40339409 energy(sigma->0) = -415.40457554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) :-0.5251422E-01 (-0.7922260E-03) number of electron 674.0000009 magnetization 0.6248980 augmentation part 200.1930505 magnetization 0.6855918 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.095092 electrons x Angstroem Tr[quadrupol] -14437.774929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 5.339581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63083E-01 rms(broyden)= 0.63083E-01 rms(prec ) = 0.65328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 22.8304 3.2894 2.4728 2.4728 1.8569 1.8569 1.4371 1.4371 1.4315 1.0305 1.0305 0.8190 0.8190 0.7009 0.7009 0.6213 0.6213 0.7017 0.6516 0.5091 0.1146 0.3823 0.3636 0.2759 0.2759 0.3160 0.3053 0.2810 0.2404 0.2497 0.2497 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99160859 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404320.75568285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68091104 PAW double counting = 61522.44465220 -59901.26094111 entropy T*S EENTRO = -0.00147605 eigenvalues EBANDS = -2538.06922310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45768049 eV energy without entropy = -415.45620444 energy(sigma->0) = -415.45718848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.1147815E+00 (-0.1702658E-02) number of electron 674.0000009 magnetization 0.5143252 augmentation part 200.1891873 magnetization 0.5617555 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.091839 electrons x Angstroem Tr[quadrupol] -14437.268772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 5.156945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57152E-01 rms(broyden)= 0.57152E-01 rms(prec ) = 0.61062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 22.9903 4.1894 2.3888 2.3888 1.8563 1.8563 1.5053 1.5053 1.4875 1.1058 1.1058 0.8652 0.8652 0.7091 0.7091 0.7073 0.6248 0.6248 0.5747 0.5747 0.4217 0.4082 0.1146 0.2759 0.2759 0.3428 0.3074 0.3008 0.2731 0.2403 0.2494 0.2494 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80899107 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404305.92658789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56960222 PAW double counting = 61511.21854311 -59889.79384986 entropy T*S EENTRO = -0.00079952 eigenvalues EBANDS = -2552.96083188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57246195 eV energy without entropy = -415.57166244 energy(sigma->0) = -415.57219545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11717 total energy-change (2. order) :-0.1239282E+00 (-0.1050401E-02) number of electron 674.0000009 magnetization 0.3312098 augmentation part 200.1862188 magnetization 0.3566898 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.079002 electrons x Angstroem Tr[quadrupol] -14436.855339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction 3.964694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45678E-01 rms(broyden)= 0.45677E-01 rms(prec ) = 0.50204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 23.1236 5.2377 2.2713 2.2713 1.8397 1.8397 1.8308 1.4262 1.4262 1.2474 1.2474 0.9134 0.9134 0.7529 0.7529 0.7160 0.6231 0.6231 0.6182 0.6182 0.4824 0.4083 0.1146 0.3651 0.2759 0.2759 0.3285 0.3050 0.2855 0.2579 0.2404 0.2520 0.2474 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61680415 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404294.40343751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43632376 PAW double counting = 61508.26794566 -59886.72038047 entropy T*S EENTRO = -0.00048044 eigenvalues EBANDS = -2563.40563608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69639014 eV energy without entropy = -415.69590970 energy(sigma->0) = -415.69622999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.1451227E+00 (-0.5327605E-03) number of electron 674.0000009 magnetization 0.2939804 augmentation part 200.1853126 magnetization 0.3150481 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.065117 electrons x Angstroem Tr[quadrupol] -14436.579853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 3.073589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33201E-01 rms(broyden)= 0.33200E-01 rms(prec ) = 0.38599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 23.1845 6.1698 2.4747 2.4747 1.8348 1.8348 1.9917 1.3917 1.3917 1.1807 1.1807 0.9457 0.9457 0.7767 0.7767 0.7349 0.6223 0.6223 0.6500 0.6500 0.4823 0.4823 0.1146 0.3772 0.3523 0.2759 0.2759 0.3078 0.3078 0.2823 0.2034 0.2098 0.2404 0.2556 0.2489 0.2489 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72575723 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404286.57729145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26654339 PAW double counting = 61508.50828269 -59886.93038462 entropy T*S EENTRO = -0.00077200 eigenvalues EBANDS = -2570.34611886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84151283 eV energy without entropy = -415.84074082 energy(sigma->0) = -415.84125549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.6924254E-01 (-0.3189203E-03) number of electron 674.0000009 magnetization 0.2689633 augmentation part 200.1829601 magnetization 0.2649512 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.053053 electrons x Angstroem Tr[quadrupol] -14436.446564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 2.345873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23501E-01 rms(broyden)= 0.23500E-01 rms(prec ) = 0.28887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 23.2073 7.2089 2.6411 2.6411 1.8355 1.8355 2.0207 1.4019 1.4019 1.1501 1.1501 0.9627 0.9627 0.7934 0.7934 0.7359 0.7359 0.6236 0.6236 0.6866 0.5449 0.5449 0.1146 0.3937 0.3937 0.2759 0.2759 0.3413 0.3054 0.3054 0.2796 0.2034 0.2098 0.2504 0.2504 0.2405 0.2436 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99808286 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404283.11539104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18195360 PAW double counting = 61510.68684943 -59889.11658450 entropy T*S EENTRO = -0.00097746 eigenvalues EBANDS = -2573.05715904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91075537 eV energy without entropy = -415.90977791 energy(sigma->0) = -415.91042955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.5868816E-01 (-0.1975063E-03) number of electron 674.0000009 magnetization 0.2137607 augmentation part 200.1807927 magnetization 0.1890300 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.040134 electrons x Angstroem Tr[quadrupol] -14436.394291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.654895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19916E-01 rms(broyden)= 0.19915E-01 rms(prec ) = 0.23608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 23.0927 9.4836 2.7995 2.7995 1.8385 1.8385 1.9650 1.4193 1.4193 1.4035 1.4035 0.9630 0.9630 0.8686 0.8686 0.7870 0.7870 0.6229 0.6229 0.6867 0.6231 0.6231 0.4815 0.4012 0.1146 0.3681 0.2759 0.2759 0.3321 0.3051 0.2986 0.2774 0.2034 0.2098 0.2500 0.2500 0.2405 0.2439 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30714035 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404282.21137202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11644115 PAW double counting = 61514.48800268 -59892.95644603 entropy T*S EENTRO = -0.00130242 eigenvalues EBANDS = -2573.22437802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96944353 eV energy without entropy = -415.96814111 energy(sigma->0) = -415.96900939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.1029450E+00 (-0.2033223E-03) number of electron 674.0000009 magnetization 0.1373351 augmentation part 200.1807894 magnetization 0.1017764 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.026084 electrons x Angstroem Tr[quadrupol] -14436.356705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.075561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16568E-01 rms(broyden)= 0.16568E-01 rms(prec ) = 0.18303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 23.0929 10.6048 2.8097 2.8097 1.8382 1.8382 1.8228 1.8228 1.4176 1.4176 1.3690 0.9662 0.9662 0.8858 0.8858 0.7811 0.7811 0.6228 0.6228 0.6481 0.6481 0.6359 0.4816 0.1146 0.4102 0.3771 0.2759 0.2759 0.3478 0.3213 0.3002 0.3002 0.2765 0.2034 0.2098 0.2501 0.2501 0.2405 0.2437 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72783373 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404281.85969369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01870195 PAW double counting = 61517.97120179 -59896.48247428 entropy T*S EENTRO = -0.00136265 eigenvalues EBANDS = -2572.95906619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07238855 eV energy without entropy = -416.07102590 energy(sigma->0) = -416.07193433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10587 total energy-change (2. order) :-0.3985926E-01 (-0.4614363E-04) number of electron 674.0000009 magnetization 0.0436262 augmentation part 200.1819827 magnetization 0.0188485 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.018985 electrons x Angstroem Tr[quadrupol] -14436.346968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.726162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93413E-02 rms(broyden)= 0.93410E-02 rms(prec ) = 0.10229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 23.2105 10.9624 2.7572 2.7572 1.8373 1.8373 2.0044 2.0044 1.4144 1.4144 1.2044 0.9744 0.9744 0.9400 0.9400 0.7672 0.7672 0.7111 0.7111 0.6231 0.6231 0.5982 0.5982 0.4948 0.1146 0.3969 0.3698 0.2759 0.2759 0.3325 0.3037 0.3037 0.2801 0.2034 0.2098 0.2637 0.2502 0.2502 0.2406 0.2428 0.1855 0.1747 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37844377 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404281.84023104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98305301 PAW double counting = 61518.09093077 -59896.61186196 entropy T*S EENTRO = -0.00139560 eigenvalues EBANDS = -2572.62365756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11224781 eV energy without entropy = -416.11085221 energy(sigma->0) = -416.11178261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.7573520E-02 (-0.1640926E-04) number of electron 674.0000009 magnetization -0.0314164 augmentation part 200.1831646 magnetization -0.0354340 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.015798 electrons x Angstroem Tr[quadrupol] -14436.357904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.604291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65545E-02 rms(broyden)= 0.65542E-02 rms(prec ) = 0.69987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 23.4768 11.0268 2.7622 1.6210 1.6210 1.8660 1.8660 1.6177 1.2157 1.2157 1.1391 1.1391 0.8749 0.7615 0.7615 0.4648 0.4648 0.6263 0.5611 0.5611 0.3955 0.3955 0.3561 0.3561 0.3117 0.2995 0.2995 0.1676 0.1710 0.1747 0.1858 0.2105 0.2105 0.2855 0.2073 0.2568 0.2503 0.2503 0.2467 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25657663 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404282.24125046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98006586 PAW double counting = 61516.59027818 -59895.10680429 entropy T*S EENTRO = -0.00130708 eigenvalues EBANDS = -2572.10985098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11982133 eV energy without entropy = -416.11851425 energy(sigma->0) = -416.11938564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.2234615E-02 (-0.1169792E-04) number of electron 674.0000009 magnetization 0.0075950 augmentation part 200.1845754 magnetization 0.0235239 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.012146 electrons x Angstroem Tr[quadrupol] -14436.375104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.464591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58274E-02 rms(broyden)= 0.58270E-02 rms(prec ) = 0.64356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 23.2910 11.4267 2.7545 2.2834 1.6044 1.6044 1.8274 1.8274 1.3182 1.3182 1.0666 1.0666 1.0015 0.7815 0.7815 0.6832 0.4657 0.4657 0.5835 0.5835 0.5280 0.3930 0.3619 0.3619 0.3362 0.3116 0.2995 0.2995 0.1676 0.1710 0.1747 0.1858 0.2108 0.2108 0.2072 0.2851 0.2565 0.2404 0.2492 0.2492 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11687958 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404282.89572883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98062565 PAW double counting = 61516.66813217 -59895.20586911 entropy T*S EENTRO = -0.00127458 eigenvalues EBANDS = -2571.29729162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12205594 eV energy without entropy = -416.12078136 energy(sigma->0) = -416.12163108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9151 total energy-change (2. order) :-0.6831769E-02 (-0.8685103E-05) number of electron 674.0000009 magnetization 0.0182268 augmentation part 200.1834024 magnetization 0.0241693 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.006875 electrons x Angstroem Tr[quadrupol] -14436.399320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.242450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43970E-02 rms(broyden)= 0.43968E-02 rms(prec ) = 0.51623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 23.2704 11.6615 2.8510 2.3445 1.9529 1.9529 1.6037 1.6037 1.2049 1.2049 1.2152 1.2152 1.1188 0.7918 0.7918 0.7160 0.4681 0.4681 0.5961 0.5961 0.5201 0.4716 0.3949 0.3602 0.3494 0.1676 0.1710 0.1747 0.1858 0.2106 0.2106 0.2062 0.3070 0.3070 0.3129 0.2939 0.2877 0.2565 0.2399 0.2492 0.2492 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89474109 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404284.01296212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98111857 PAW double counting = 61516.70385280 -59895.24808163 entropy T*S EENTRO = -0.00129118 eigenvalues EBANDS = -2569.95873604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12888771 eV energy without entropy = -416.12759653 energy(sigma->0) = -416.12845732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8883 total energy-change (2. order) :-0.4741960E-02 (-0.7598237E-05) number of electron 674.0000009 magnetization -0.0050840 augmentation part 200.1825591 magnetization -0.0046828 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.002403 electrons x Angstroem Tr[quadrupol] -14436.425364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.084744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26844E-02 rms(broyden)= 0.26840E-02 rms(prec ) = 0.30453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 23.3068 11.7433 3.0664 2.5460 1.6106 1.6106 1.9383 1.9383 1.6447 1.2357 1.2357 1.1072 1.1072 0.7765 0.7765 0.7040 0.7040 0.4714 0.4714 0.6078 0.5504 0.5504 0.4050 0.3604 0.3604 0.3464 0.1676 0.1710 0.1747 0.1858 0.2098 0.2098 0.2064 0.3111 0.3111 0.2939 0.2865 0.2865 0.2566 0.2390 0.2454 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73703657 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404285.18939741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98364233 PAW double counting = 61515.73723326 -59894.28305721 entropy T*S EENTRO = -0.00131361 eigenvalues EBANDS = -2568.63024439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13362967 eV energy without entropy = -416.13231606 energy(sigma->0) = -416.13319180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7900 total energy-change (2. order) :-0.2238903E-02 (-0.3085896E-05) number of electron 674.0000009 magnetization -0.0048717 augmentation part 200.1827055 magnetization -0.0006108 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.001321 electrons x Angstroem Tr[quadrupol] -14436.443856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.042648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22443E-02 rms(broyden)= 0.22440E-02 rms(prec ) = 0.25909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 23.2956 11.8647 3.4162 2.6398 1.6090 1.6090 1.8777 1.8777 1.8751 1.2503 1.2503 1.1312 1.1312 0.7786 0.7786 0.8136 0.8136 0.4500 0.4500 0.6048 0.5563 0.5563 0.5514 0.3951 0.3587 0.3587 0.3467 0.1676 0.1711 0.1747 0.1857 0.2046 0.2122 0.2122 0.3149 0.2950 0.2950 0.3000 0.2770 0.2551 0.2390 0.2487 0.2487 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60964467 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404285.97590578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98491413 PAW double counting = 61514.69206376 -59893.23991335 entropy T*S EENTRO = -0.00131544 eigenvalues EBANDS = -2567.71782736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13586858 eV energy without entropy = -416.13455313 energy(sigma->0) = -416.13543010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6856 total energy-change (2. order) :-0.1040675E-02 (-0.1297407E-05) number of electron 674.0000009 magnetization -0.0025289 augmentation part 200.1824541 magnetization 0.0013373 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.003531 electrons x Angstroem Tr[quadrupol] -14436.453887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.103444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18514E-02 rms(broyden)= 0.18511E-02 rms(prec ) = 0.21545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 18.6016 11.7326 3.0094 2.7113 2.0015 1.4497 1.4497 1.6741 1.6741 1.0219 1.0219 0.9087 0.8509 0.8509 0.5296 0.5296 0.6459 0.6459 0.5644 0.5644 0.4205 0.3884 0.3884 0.1391 0.3474 0.3312 0.1675 0.1711 0.1746 0.1858 0.2084 0.3074 0.2948 0.2817 0.2755 0.2302 0.2551 0.2503 0.2434 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54884845 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404286.45797941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98607318 PAW double counting = 61514.24439267 -59892.79104801 entropy T*S EENTRO = -0.00132473 eigenvalues EBANDS = -2567.17834220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13690925 eV energy without entropy = -416.13558452 energy(sigma->0) = -416.13646768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6573 total energy-change (2. order) :-0.7406811E-03 (-0.8091492E-06) number of electron 674.0000009 magnetization 0.0021408 augmentation part 200.1821011 magnetization 0.0054164 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.005134 electrons x Angstroem Tr[quadrupol] -14436.460959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.135114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12652E-02 rms(broyden)= 0.12647E-02 rms(prec ) = 0.14051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 18.7339 11.8707 3.2824 2.7088 2.1978 1.7103 1.7103 1.4500 1.4500 1.0191 1.0191 1.0503 0.8472 0.8472 0.7162 0.6519 0.5351 0.5351 0.5996 0.5197 0.5197 0.4174 0.3811 0.3811 0.1405 0.3423 0.1678 0.1711 0.1746 0.1858 0.2082 0.3107 0.3097 0.2287 0.2902 0.2794 0.2716 0.2549 0.2504 0.2434 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51717731 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404286.84805404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98742325 PAW double counting = 61513.98988526 -59892.53382672 entropy T*S EENTRO = -0.00131657 eigenvalues EBANDS = -2566.76140921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13764993 eV energy without entropy = -416.13633336 energy(sigma->0) = -416.13721108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6669 total energy-change (2. order) :-0.6851522E-03 (-0.6838221E-06) number of electron 674.0000009 magnetization -0.0056514 augmentation part 200.1819641 magnetization -0.0039041 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.006289 electrons x Angstroem Tr[quadrupol] -14436.464651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.127971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84759E-03 rms(broyden)= 0.84681E-03 rms(prec ) = 0.91941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 18.6844 11.9219 3.3836 2.6984 2.3212 1.6994 1.6994 1.4360 1.4360 1.2900 1.0311 1.0311 0.8504 0.8504 0.8237 0.6329 0.6329 0.5348 0.5348 0.5427 0.5427 0.4078 0.4078 0.3912 0.1356 0.3430 0.3430 0.1680 0.1711 0.1745 0.1859 0.2087 0.2249 0.3057 0.3038 0.2799 0.2799 0.2684 0.2540 0.2503 0.2434 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52432041 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.07234281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98782139 PAW double counting = 61513.73317797 -59892.27565784 entropy T*S EENTRO = -0.00131416 eigenvalues EBANDS = -2566.54681086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13833509 eV energy without entropy = -416.13702093 energy(sigma->0) = -416.13789703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5355 total energy-change (2. order) :-0.4049200E-03 (-0.3072264E-06) number of electron 674.0000009 magnetization -0.0142954 augmentation part 200.1820032 magnetization -0.0111502 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.006794 electrons x Angstroem Tr[quadrupol] -14436.465679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.097708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73091E-03 rms(broyden)= 0.73003E-03 rms(prec ) = 0.76479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 18.5818 11.9339 3.4976 2.6668 2.3817 1.7784 1.7784 1.4614 1.4614 1.5687 1.0132 1.0132 0.8922 0.8375 0.8375 0.5389 0.5389 0.6404 0.6404 0.5621 0.5200 0.5200 0.4208 0.3863 0.3863 0.1354 0.3402 0.1680 0.1711 0.1745 0.1859 0.2084 0.3225 0.2210 0.3070 0.2977 0.2788 0.2753 0.2585 0.2433 0.2453 0.2526 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55458316 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.15941276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98777101 PAW double counting = 61513.58875609 -59892.13045608 entropy T*S EENTRO = -0.00130936 eigenvalues EBANDS = -2566.49114284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13874001 eV energy without entropy = -416.13743064 energy(sigma->0) = -416.13830355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5719 total energy-change (2. order) :-0.2861397E-03 (-0.2467368E-06) number of electron 674.0000009 magnetization -0.0148912 augmentation part 200.1820906 magnetization -0.0101649 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.008690 electrons x Angstroem Tr[quadrupol] -14436.446302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.462047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16830E-02 rms(broyden)= 0.16826E-02 rms(prec ) = 0.22634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 18.5097 11.9398 3.7755 2.6177 2.2557 1.9733 1.9733 1.4367 1.4367 1.6593 0.9969 0.9969 0.8673 0.8673 0.8821 0.7243 0.5462 0.5462 0.0398 0.6230 0.5948 0.5136 0.5136 0.4397 0.4397 0.3925 0.3646 0.1674 0.1746 0.1713 0.1858 0.2086 0.3368 0.3127 0.3127 0.2226 0.2956 0.2783 0.2753 0.2575 0.2518 0.2494 0.2440 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19024354 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.20435040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98756350 PAW double counting = 61513.55169665 -59892.09334209 entropy T*S EENTRO = -0.00130896 eigenvalues EBANDS = -2566.08199918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13902614 eV energy without entropy = -416.13771718 energy(sigma->0) = -416.13858982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4156 total energy-change (2. order) :-0.1840057E-03 (-0.1444705E-06) number of electron 674.0000009 magnetization -0.0170829 augmentation part 200.1820880 magnetization -0.0126642 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009978 electrons x Angstroem Tr[quadrupol] -14436.436767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.709144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16605E-02 rms(broyden)= 0.16601E-02 rms(prec ) = 0.23032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 11.7515 11.7515 3.5591 2.6646 2.0672 1.5439 1.5439 1.7400 1.3749 0.9278 0.9278 0.9284 0.9284 0.7796 0.6151 0.6151 0.0259 0.5967 0.5967 0.5393 0.5393 0.4069 0.3801 0.3746 0.1672 0.1745 0.1710 0.1858 0.3419 0.3290 0.3097 0.3097 0.2302 0.2899 0.2826 0.2698 0.2396 0.2516 0.2480 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94314548 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.26730003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98764273 PAW double counting = 61513.54412529 -59892.08603502 entropy T*S EENTRO = -0.00131021 eigenvalues EBANDS = -2565.77194919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13921015 eV energy without entropy = -416.13789994 energy(sigma->0) = -416.13877341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2966 total energy-change (2. order) : 0.4350590E-04 (-0.3043884E-07) number of electron 674.0000009 magnetization -0.0171962 augmentation part 200.1820839 magnetization -0.0119988 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.010487 electrons x Angstroem Tr[quadrupol] -14436.435953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.807914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19133E-02 rms(broyden)= 0.19129E-02 rms(prec ) = 0.26536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 11.8646 11.8646 3.9130 2.6529 2.1962 1.5813 1.5813 1.7413 1.3838 0.9409 0.9409 1.0300 0.8561 0.8561 0.0031 0.5814 0.5814 0.6426 0.6426 0.6078 0.5210 0.5210 0.4074 0.1672 0.1711 0.1745 0.1856 0.3700 0.3700 0.3247 0.3247 0.3144 0.3144 0.2951 0.2807 0.2296 0.2696 0.2410 0.2486 0.2486 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84437564 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.33158941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98784382 PAW double counting = 61513.47864380 -59892.02100656 entropy T*S EENTRO = -0.00131012 eigenvalues EBANDS = -2565.60859462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13916664 eV energy without entropy = -416.13785653 energy(sigma->0) = -416.13872994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2675 total energy-change (2. order) :-0.1605324E-05 (-0.1738700E-07) number of electron 674.0000009 magnetization -0.0171962 augmentation part 200.1820839 magnetization -0.0119988 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.010751 electrons x Angstroem Tr[quadrupol] -14436.433498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.860280 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79200877 Ewald energy TEWEN = 354405.56183748 -Hartree energ DENC = -404287.32042443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98778758 PAW double counting = 61513.49248807 -59892.03484309 entropy T*S EENTRO = -0.00131131 eigenvalues EBANDS = -2565.56734463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13916825 eV energy without entropy = -416.13785694 energy(sigma->0) = -416.13873115 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76722 E6 (eV) : -19.9721 E8 (eV) : -17.7952 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389908.08169389283.58409************ -367.36275 -142.41441 0.43517 Hartree400134.29791399617.47538************ -260.98146 -126.53416 37.92236 E(xc) -2991.23547 -2991.36963 -3009.99750 -0.42447 -0.22284 -0.06828 Local ************************808074.29001 611.75065 266.01258 -42.11418 n-local 309.47916 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0.144E-02 0.131E-02 0.279E-01 ----------------------------------------------------------------------------------------------- -.745E+02 -.533E+02 0.974E+01 0.142E-12 0.853E-13 -.159E-10 0.745E+02 0.533E+02 -.325E+01 0.392E-03 0.309E-03 -.650E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00278 6.36633 0.02721 0.001717 0.001740 -0.013957 9.61858 8.76618 0.02117 0.005006 -0.000659 -0.006603 8.23393 6.36695 0.03006 0.001743 0.000160 -0.017714 6.84642 8.76651 0.02896 -0.000179 0.001086 -0.009097 12.38996 3.96490 0.03044 -0.004051 0.003172 -0.017470 11.00550 1.56386 0.03384 -0.001271 0.000811 -0.002494 9.61869 3.96598 0.02869 0.001879 -0.002091 -0.007257 2.68973 1.56615 0.02712 0.003376 0.001284 -0.002190 15.16216 8.76649 0.03454 -0.003447 0.003091 -0.016613 13.77416 6.36655 0.02739 -0.002207 0.002785 -0.025143 12.38905 8.76630 0.02753 -0.000670 0.000150 -0.014872 5.46164 6.36623 0.02927 -0.000589 0.001382 -0.031013 8.23243 1.56423 0.03071 0.000253 -0.001401 -0.005655 6.84787 3.96470 0.03108 0.003339 -0.003293 -0.021990 5.45991 1.56398 0.02980 0.005165 0.000664 -0.009635 4.07459 3.96432 0.02841 -0.000116 -0.001122 -0.026617 12.38905 7.16292 2.32070 -0.001339 0.000555 -0.003910 11.00278 4.76153 2.32341 0.015255 -0.001806 -0.016052 9.61930 7.16387 2.32303 0.010251 0.000551 -0.008725 13.77640 4.76190 2.32017 -0.000990 -0.000973 -0.016292 11.00465 9.56333 2.32247 0.003310 -0.003844 0.005158 4.07901 2.36403 2.32686 0.000846 -0.003714 -0.007459 8.23484 9.56478 2.31700 0.007895 0.009091 -0.012842 12.39497 2.36356 2.32798 -0.000476 -0.002413 -0.000826 8.23315 4.76147 2.32499 0.001696 -0.004409 -0.032413 6.84700 7.16152 2.32291 -0.004319 0.002081 -0.024914 5.46113 4.76109 2.31877 -0.006907 -0.002050 -0.033031 15.16167 7.16105 2.32106 -0.000914 -0.001626 -0.008940 9.61903 2.36232 2.32592 0.002459 -0.011062 -0.007143 13.77502 9.56498 2.32638 0.000445 -0.006880 0.001425 6.84676 2.36244 2.32667 0.000847 -0.005272 -0.009669 16.54843 9.56000 2.33093 -0.002468 0.002264 0.006011 5.46383 3.15588 4.58005 -0.023554 -0.013430 -0.040718 4.07172 5.55762 4.56290 -0.007064 -0.001130 -0.030246 2.68854 3.15574 4.58464 -0.007265 -0.001978 -0.011408 12.38317 5.55453 4.57284 0.011311 0.001585 0.010544 6.84970 0.76020 4.58632 -0.014356 -0.017222 0.002092 11.00443 7.95788 4.57939 0.001197 -0.000163 0.014177 4.07553 0.75601 4.57935 -0.000681 0.006842 0.014116 13.77585 7.96523 4.57395 0.001257 -0.000911 0.012736 9.62014 5.55118 4.58181 0.023097 0.023480 -0.055915 8.24181 3.15097 4.58220 0.003236 -0.009077 -0.064249 6.85275 5.55616 4.56747 -0.012848 0.020345 -0.069677 11.00444 3.15357 4.58257 0.038283 -0.027517 -0.017333 8.23296 7.96644 4.57039 0.002076 0.051440 -0.040561 1.30220 0.75827 4.58041 0.006498 0.001662 0.024970 5.46159 7.96061 4.58292 -0.000562 0.008352 -0.012102 9.61818 0.75943 4.58778 0.013021 -0.018378 0.010783 6.84969 3.93513 6.83534 -0.007442 0.025866 -0.084734 5.45845 1.53966 6.88301 -0.004544 0.009591 0.005762 4.05491 3.94511 6.85016 -0.011817 0.015283 -0.027539 8.23560 1.54664 6.90029 -0.003572 -0.000217 -0.073027 5.46686 6.36488 6.82957 -0.014007 0.017863 -0.055323 15.15625 8.75890 6.88660 0.006616 -0.015466 0.001785 13.75318 6.36474 6.84371 0.011600 -0.003830 -0.013187 12.38610 8.75652 6.88086 0.002268 -0.011295 0.010709 2.68435 1.54342 6.88063 -0.004511 0.011679 0.007838 12.37892 3.95086 6.88229 0.033195 0.004558 -0.005732 11.00299 1.54941 6.88488 0.007718 -0.006394 0.017338 9.63202 3.94316 6.88453 0.013878 0.023106 -0.155926 9.62044 8.75468 6.88085 0.006793 0.030186 0.000520 8.25436 6.37951 6.84554 0.000517 0.009547 -0.057746 6.85159 8.76001 6.88372 -0.005560 0.013363 -0.005125 11.00043 6.34959 6.88464 0.028423 0.031512 -0.003121 8.21672 3.82928 9.62423 0.297736 0.118505 -0.649809 8.21905 5.50643 8.89644 0.019139 -0.353286 -0.260462 5.55042 4.76515 9.48272 0.101713 0.026581 0.135489 4.74760 6.10165 9.43709 -0.070123 0.112530 0.147593 7.66672 4.75917 9.29251 -0.244238 0.247478 -0.200607 4.71098 5.16226 9.18390 -0.237413 -0.087943 0.115804 8.50410 3.35279 10.86090 -0.609830 0.800932 0.689929 6.37810 4.52778 11.59054 -0.437158 -0.146081 0.253121 7.77174 4.67145 11.24237 1.051434 -0.876222 0.857180 ----------------------------------------------------------------------------------- total drift: -0.000430 0.000080 -0.013554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9063924329 eV energy without entropy= -453.9050811200 energy(sigma->0) = -453.90595533 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.201 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.198 7.839 28 0.366 0.274 7.198 7.837 29 0.366 0.274 7.196 7.835 30 0.366 0.274 7.196 7.835 31 0.366 0.274 7.197 7.837 32 0.366 0.274 7.195 7.835 33 0.366 0.276 7.194 7.837 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.836 38 0.365 0.272 7.199 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.274 7.199 7.839 42 0.366 0.275 7.199 7.840 43 0.367 0.275 7.200 7.843 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.368 0.216 7.221 7.806 50 0.375 0.213 7.206 7.795 51 0.363 0.212 7.212 7.787 52 0.375 0.213 7.205 7.794 53 0.367 0.217 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.202 7.793 60 0.376 0.215 7.214 7.805 61 0.377 0.217 7.201 7.795 62 0.384 0.225 7.221 7.830 63 0.375 0.215 7.204 7.794 64 0.376 0.216 7.203 7.795 65 1.028 0.814 0.367 2.208 66 1.123 0.635 0.328 2.085 67 1.170 0.648 0.355 2.173 68 1.177 0.634 0.354 2.164 69 0.152 0.633 0.000 0.785 70 0.147 0.640 0.000 0.787 71 0.154 0.623 0.000 0.777 72 0.154 0.626 0.000 0.780 73 0.527 0.680 0.099 1.306 -------------------------------------------------- tot 29.33 21.57 462.38 513.28 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 -0.000 0.000 68 0.000 0.000 -0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5414.793 User time (sec): 4328.188 System time (sec): 1086.605 Elapsed time (sec): 5419.169 Maximum memory used (kb): 213952. Average memory used (kb): N/A Minor page faults: 446739 Major page faults: 6 Voluntary context switches: 3141