vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 01:06:14 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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.162 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 4 2.77 16 2.77 2 2.77 5 2.77 15 2.77 22 2.80 24 2.80 23 2.80 9 0.910 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 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 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77 28 2.78 10 2.79 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.78 24 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 37 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 45 2.77 46 2.77 32 2.77 26 2.77 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.78 18 2.78 32 2.78 6 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 43 2.77 27 2.77 25 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.75 43 2.77 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77 20 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 48 2.77 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.75 37 2.77 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 29 2.77 25 2.77 14 2.80 13 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.75 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78 34 2.78 35 2.79 49 2.79 50 2.82 34 0.077 0.578 0.157- 28 2.75 27 2.75 20 2.75 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 51 2.75 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.827 0.578 0.157- 18 2.75 41 2.76 20 2.77 17 2.77 55 2.77 44 2.77 35 2.77 38 2.77 34 2.77 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.80 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 33 2.77 22 2.77 35 2.77 38 2.77 46 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 25 2.76 42 2.76 36 2.76 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78 19 2.78 62 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.78 33 2.78 49 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 26 2.77 33 2.77 41 2.77 42 2.78 45 2.78 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.75 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77 18 2.78 58 2.79 59 2.80 60 2.82 45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 38 2.77 47 2.77 23 2.77 41 2.78 43 2.78 62 2.79 61 2.80 63 2.81 46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 24 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.81 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78 48 2.78 63 2.79 32 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.78 59 2.80 54 2.81 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 33 2.79 62 2.80 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.160 0.238- 49 2.74 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.162 0.659 0.237- 68 2.72 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.81 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81 40 2.81 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.80 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.82 59 0.911 0.161 0.237- 58 2.77 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80 46 2.81 60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.75 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79 45 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.81 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.598 0.342 0.326- 71 1.02 66 2.19 66 0.453 0.560 0.308- 69 1.04 65 2.19 62 2.30 67 0.243 0.505 0.329- 70 1.00 68 1.57 68 0.114 0.657 0.329- 70 0.98 67 1.57 53 2.72 69 0.428 0.592 0.342- 66 1.04 70 0.155 0.568 0.312- 68 0.98 67 1.00 71 0.597 0.344 0.361- 65 1.02 72 0.345 0.451 0.381- 73 0.460 0.479 0.380- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660206530 0.662589820 0.001106430 0.410348730 0.912713610 0.000940630 0.410417190 0.662690080 0.001273650 0.160293520 0.912619180 0.001352650 0.910218790 0.412517360 0.001171120 0.910532420 0.162445260 0.001243590 0.660368380 0.412663850 0.001185100 0.160279570 0.162578810 0.000894150 0.910405120 0.912646750 0.001493460 0.910101640 0.662745030 0.001119450 0.660161680 0.912671150 0.001163830 0.160436440 0.662599850 0.001225640 0.660350070 0.162549710 0.001187000 0.410522360 0.412553030 0.001350480 0.410398930 0.162458500 0.001183820 0.160406520 0.412475380 0.001130460 0.743679330 0.745625970 0.080043560 0.743552390 0.495479140 0.080225800 0.493582240 0.745866190 0.080123020 0.993715700 0.495624480 0.079826120 0.493802790 0.995497880 0.080172470 0.243932310 0.245401630 0.079956780 0.244038680 0.995526140 0.079991380 0.994030810 0.245131550 0.080104530 0.493679170 0.495767880 0.080326750 0.243734820 0.745395160 0.080428510 0.243900540 0.495546460 0.080113430 0.994171230 0.745354750 0.080317080 0.744135940 0.245303900 0.080149520 0.743757560 0.995546340 0.080249730 0.493901710 0.245521770 0.080229040 0.994500390 0.994412500 0.080691970 0.328192440 0.327841610 0.157643540 0.077147200 0.577785430 0.157265600 0.076605690 0.327655930 0.157300770 0.826950790 0.577763770 0.157491330 0.577672240 0.078589470 0.157916690 0.577460850 0.828124680 0.157816630 0.327301800 0.078292160 0.157763580 0.827025160 0.828961560 0.157747700 0.577551170 0.577799570 0.158016950 0.578530080 0.328041120 0.157954080 0.327687970 0.577809860 0.157942240 0.827050580 0.327961760 0.158064440 0.327343640 0.828529740 0.157813080 0.077231270 0.077825300 0.157861280 0.078388940 0.826493280 0.159008670 0.827719970 0.078125260 0.158024160 0.413797420 0.407981010 0.236710690 0.411738100 0.159682200 0.237045610 0.160538750 0.406733100 0.234920900 0.661434210 0.160474960 0.237560010 0.161827330 0.658621000 0.236860620 0.909866810 0.911579950 0.237356880 0.908161230 0.661503810 0.235639220 0.660281740 0.911342770 0.237029050 0.160978220 0.159474400 0.236946840 0.909951550 0.410506330 0.237036780 0.910783260 0.160696800 0.237220240 0.661463690 0.410194430 0.238190890 0.411192460 0.910468260 0.236997110 0.411853180 0.661084490 0.236501540 0.161361210 0.911352750 0.237278050 0.660534570 0.660663090 0.237103540 0.597686970 0.342435070 0.326154070 0.452704490 0.559594680 0.307959550 0.243301750 0.505075130 0.328851800 0.113853900 0.656537460 0.328540010 0.427724550 0.591751130 0.342041890 0.155328830 0.568148520 0.311788770 0.596976470 0.344486790 0.361296020 0.345308570 0.450836400 0.380815750 0.460091620 0.478975290 0.380333690 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66020653 0.66258982 0.00110643 0.41034873 0.91271361 0.00094063 0.41041719 0.66269008 0.00127365 0.16029352 0.91261918 0.00135265 0.91021879 0.41251736 0.00117112 0.91053242 0.16244526 0.00124359 0.66036838 0.41266385 0.00118510 0.16027957 0.16257881 0.00089415 0.91040512 0.91264675 0.00149346 0.91010164 0.66274503 0.00111945 0.66016168 0.91267115 0.00116383 0.16043644 0.66259985 0.00122564 0.66035007 0.16254971 0.00118700 0.41052236 0.41255303 0.00135048 0.41039893 0.16245850 0.00118382 0.16040652 0.41247538 0.00113046 0.74367933 0.74562597 0.08004356 0.74355239 0.49547914 0.08022580 0.49358224 0.74586619 0.08012302 0.99371570 0.49562448 0.07982612 0.49380279 0.99549788 0.08017247 0.24393231 0.24540163 0.07995678 0.24403868 0.99552614 0.07999138 0.99403081 0.24513155 0.08010453 0.49367917 0.49576788 0.08032675 0.24373482 0.74539516 0.08042851 0.24390054 0.49554646 0.08011343 0.99417123 0.74535475 0.08031708 0.74413594 0.24530390 0.08014952 0.74375756 0.99554634 0.08024973 0.49390171 0.24552177 0.08022904 0.99450039 0.99441250 0.08069197 0.32819244 0.32784161 0.15764354 0.07714720 0.57778543 0.15726560 0.07660569 0.32765593 0.15730077 0.82695079 0.57776377 0.15749133 0.57767224 0.07858947 0.15791669 0.57746085 0.82812468 0.15781663 0.32730180 0.07829216 0.15776358 0.82702516 0.82896156 0.15774770 0.57755117 0.57779957 0.15801695 0.57853008 0.32804112 0.15795408 0.32768797 0.57780986 0.15794224 0.82705058 0.32796176 0.15806444 0.32734364 0.82852974 0.15781308 0.07723127 0.07782530 0.15786128 0.07838894 0.82649328 0.15900867 0.82771997 0.07812526 0.15802416 0.41379742 0.40798101 0.23671069 0.41173810 0.15968220 0.23704561 0.16053875 0.40673310 0.23492090 0.66143421 0.16047496 0.23756001 0.16182733 0.65862100 0.23686062 0.90986681 0.91157995 0.23735688 0.90816123 0.66150381 0.23563922 0.66028174 0.91134277 0.23702905 0.16097822 0.15947440 0.23694684 0.90995155 0.41050633 0.23703678 0.91078326 0.16069680 0.23722024 0.66146369 0.41019443 0.23819089 0.41119246 0.91046826 0.23699711 0.41185318 0.66108449 0.23650154 0.16136121 0.91135275 0.23727805 0.66053457 0.66066309 0.23710354 0.59768697 0.34243507 0.32615407 0.45270449 0.55959468 0.30795955 0.24330175 0.50507513 0.32885180 0.11385390 0.65653746 0.32854001 0.42772455 0.59175113 0.34204189 0.15532883 0.56814852 0.31178877 0.59697647 0.34448679 0.36129602 0.34530857 0.45083640 0.38081575 0.46009162 0.47897529 0.38033369 position of ions in cartesian coordinates (Angst): 10.99267577 6.36188014 0.03214446 9.60907611 8.76345276 0.02732757 8.22384244 6.36284279 0.03700261 6.83621585 8.76254608 0.03929775 12.37827247 3.96080036 0.03402386 10.99548774 1.55972404 0.03612929 9.60901834 3.96220689 0.03443001 2.67825069 1.56100633 0.02597721 15.15278003 8.76281080 0.04338862 13.76409795 6.36337039 0.03252272 12.37849161 8.76304508 0.03381207 5.45183100 6.36197644 0.03560780 8.22232037 1.56072692 0.03448521 6.83838649 3.96114285 0.03923470 5.45063178 1.55985117 0.03439283 4.06494705 3.96039729 0.03284259 12.37843691 7.15915474 2.32545853 10.99035336 4.75736089 2.33075304 9.60696745 7.16146122 2.32776703 13.76469433 4.75875638 2.31914137 10.99323319 9.55830892 2.32920367 4.06482422 2.35623263 2.32293736 8.22428046 9.55858026 2.32394257 12.37959316 2.35363945 2.32722985 8.22163489 4.76013324 2.33368588 6.83432328 7.15693860 2.33664225 5.45113709 4.75800727 2.32748842 15.15411175 7.15655061 2.33340494 9.60998945 2.35529427 2.32853692 13.76472505 9.55877421 2.33144826 6.83687564 2.35738616 2.33084717 16.53840003 9.54788761 2.34429640 5.45600957 3.14778308 4.57992516 4.05824722 5.54762772 4.56894509 2.66566345 3.14600027 4.56996686 12.37112362 5.54741975 4.57550309 6.84025034 0.75457964 4.58786083 10.99291684 7.95126908 4.58495384 4.06277050 0.75172501 4.58341261 13.76445028 7.95930442 4.58295126 9.60625375 5.54776348 4.59077362 8.23258361 3.14969869 4.58894710 6.83610279 5.54786228 4.58860312 10.98746530 3.14893671 4.59215332 8.22213810 7.95515828 4.58485071 1.28767585 0.74724243 4.58625103 5.45071354 7.93560514 4.61958548 9.60993087 0.75012251 4.59098309 6.84935199 3.91724443 6.87701662 5.45008874 1.53319442 6.88674685 4.03458104 3.90526258 6.82501890 8.22283885 1.54080614 6.90169142 5.44519510 6.32377337 6.88137245 15.14089809 8.75256788 6.89579000 13.73570418 6.35145277 6.84588783 12.37245890 8.75029059 6.88626575 2.66878742 1.53119922 6.88387735 12.36416156 3.94149138 6.88649032 10.98857627 1.54293614 6.89182028 9.60747282 3.93849666 6.92002000 9.60598347 8.74189395 6.88533781 8.23086261 6.34742666 6.87094031 6.84103283 8.75038641 6.89349980 10.98563199 6.34338057 6.88842986 8.52476623 3.28790272 9.47556260 8.12117337 5.37296857 8.94696790 5.49732006 4.84949714 9.55393816 4.90176855 6.30376818 9.54487991 8.02248094 5.68171989 9.93714210 4.87161732 5.45509858 9.05821597 8.52826260 3.30760238 10.49652103 6.32758971 4.32872201 11.06361627 7.75616426 4.59889858 11.04961127 -------------------------------------------------------------------------------------------------------- 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 4599 (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 : 9008 total energy-change (2. order) : 0.4230023E+04 (-0.2539437E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.596582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010795 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313290 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405452.34130251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41498076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00423298 eigenvalues EBANDS = 2471.82066039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.02320506 eV energy without entropy = 4230.01897208 energy(sigma->0) = 4230.02179407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4334995E+04 (-0.3932038E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.596582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010795 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313290 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405452.34130251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41498076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00194031 eigenvalues EBANDS = -1863.16778335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.97141196 eV energy without entropy = -104.96947166 energy(sigma->0) = -104.97076520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3215420E+03 (-0.3010731E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.596582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010795 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313290 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405452.34130251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41498076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00549605 eigenvalues EBANDS = -2184.71722268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.51341494 eV energy without entropy = -426.51891099 energy(sigma->0) = -426.51524696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.8491847E+01 (-0.8391747E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.596582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010795 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313290 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405452.34130251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41498076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00996023 eigenvalues EBANDS = -2193.21353419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00526226 eV energy without entropy = -435.01522249 energy(sigma->0) = -435.00858233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.2945271E+00 (-0.2933273E+00) number of electron 674.0000010 magnetization 69.7860387 augmentation part 188.6982093 magnetization 54.6270869 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.596582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10065E+02 rms(broyden)= 0.10064E+02 rms(prec ) = 0.10131E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313290 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405452.34130251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41498076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01021632 eigenvalues EBANDS = -2193.50831742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.29978940 eV energy without entropy = -435.31000572 energy(sigma->0) = -435.30319484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.5700984E+02 (-0.1138148E+02) number of electron 674.0000011 magnetization 66.4461389 augmentation part 198.5607943 magnetization 48.0570840 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.169642 electrons x Angstroem Tr[quadrupol] -14306.946618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 0.399815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68363E+01 rms(broyden)= 0.68361E+01 rms(prec ) = 0.70410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05131093 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404711.66763075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.66215530 PAW double counting = 52182.58682379 -50473.79938340 entropy T*S EENTRO = 0.00017658 eigenvalues EBANDS = -2795.73297735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.28994805 eV energy without entropy = -378.29012463 energy(sigma->0) = -378.29000691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.1425858E+03 (-0.1815256E+02) number of electron 674.0000010 magnetization 63.5461042 augmentation part 194.0863522 magnetization 52.4518218 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.970510 electrons x Angstroem Tr[quadrupol] -14328.627960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113597 eV added-field ion interaction -34.040558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94280E+01 rms(broyden)= 0.94278E+01 rms(prec ) = 0.10792E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 1.3950 0.3387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.49818314 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405510.30690897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.65312856 PAW double counting = 57473.01528826 -55810.39960192 entropy T*S EENTRO = 0.00724575 eigenvalues EBANDS = -2044.95266268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.87575101 eV energy without entropy = -520.88299676 energy(sigma->0) = -520.87816626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10090 total energy-change (2. order) : 0.8756970E+02 (-0.7482558E+01) number of electron 674.0000011 magnetization 62.0810198 augmentation part 199.7218216 magnetization 49.1242454 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 1.639383 electrons x Angstroem Tr[quadrupol] -14320.065035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078627 eV added-field ion interaction -1.027596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60261E+01 rms(broyden)= 0.60259E+01 rms(prec ) = 0.75513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 1.6960 0.5104 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54611477 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405014.17146233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83650172 PAW double counting = 60601.20339933 -58971.89277111 entropy T*S EENTRO = 0.00759227 eigenvalues EBANDS = -2457.44500334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30605184 eV energy without entropy = -433.31364411 energy(sigma->0) = -433.30858260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.3150365E+02 (-0.4614282E+01) number of electron 674.0000010 magnetization 59.8443355 augmentation part 199.4599107 magnetization 47.2765537 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.350720 electrons x Angstroem Tr[quadrupol] -14312.201655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.161663 eV added-field ion interaction -12.553908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73815E+01 rms(broyden)= 0.73813E+01 rms(prec ) = 0.10303E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8235 2.1354 0.7243 0.3071 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93676655 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404789.16758574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61013631 PAW double counting = 61499.58095520 -59878.41512726 entropy T*S EENTRO = 0.00744769 eigenvalues EBANDS = -2693.97187065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.80970105 eV energy without entropy = -464.81714874 energy(sigma->0) = -464.81218361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) : 0.6373208E+02 (-0.4813884E+01) number of electron 674.0000011 magnetization 57.9179938 augmentation part 201.4589911 magnetization 39.2982027 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.349118 electrons x Angstroem Tr[quadrupol] -14319.566792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053249 eV added-field ion interaction 11.230180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47638E+01 rms(broyden)= 0.47635E+01 rms(prec ) = 0.56365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.3095 0.7552 0.2910 0.2910 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.82926887 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404952.43486662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.07585724 PAW double counting = 62538.32310401 -60926.17081779 entropy T*S EENTRO = 0.00781792 eigenvalues EBANDS = -2484.31755824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.07761776 eV energy without entropy = -401.08543568 energy(sigma->0) = -401.08022374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9612 total energy-change (2. order) : 0.2459033E+02 (-0.8327377E+00) number of electron 674.0000011 magnetization 57.0539641 augmentation part 201.4644004 magnetization 41.3333127 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.314247 electrons x Angstroem Tr[quadrupol] -14319.947303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002889 eV added-field ion interaction 2.615818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25174E+01 rms(broyden)= 0.25173E+01 rms(prec ) = 0.27449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.0175 0.7637 0.7637 0.2922 0.2922 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26526719 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405002.09581794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11298675 PAW double counting = 63149.15007520 -61541.11707685 entropy T*S EENTRO = 0.01679874 eigenvalues EBANDS = -2397.42909769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48728775 eV energy without entropy = -376.50408649 energy(sigma->0) = -376.49288733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) : 0.3807365E+00 (-0.7160990E+00) number of electron 674.0000011 magnetization 55.9625919 augmentation part 201.2378142 magnetization 39.8456065 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.281373 electrons x Angstroem Tr[quadrupol] -14317.832014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002316 eV added-field ion interaction -1.015883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19866E+01 rms(broyden)= 0.19865E+01 rms(prec ) = 0.23560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 1.9773 0.7879 0.7879 0.5446 0.2738 0.2738 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63413838 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404961.61171623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.23534502 PAW double counting = 62345.34593272 -60726.72541925 entropy T*S EENTRO = -0.00725390 eigenvalues EBANDS = -2444.58715488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.10655130 eV energy without entropy = -376.09929739 energy(sigma->0) = -376.10413333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.1015026E+01 (-0.2455107E+00) number of electron 674.0000011 magnetization 54.4600424 augmentation part 200.9828351 magnetization 38.6309474 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.107925 electrons x Angstroem Tr[quadrupol] -14318.080928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 0.576367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13647E+01 rms(broyden)= 0.13646E+01 rms(prec ) = 0.14624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 2.0242 0.8604 0.8604 0.7195 0.2860 0.2860 0.1073 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22836428 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404983.13535004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.77337738 PAW double counting = 62355.99973183 -60736.54369425 entropy T*S EENTRO = -0.00685218 eigenvalues EBANDS = -2424.04673133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.12157746 eV energy without entropy = -377.11472528 energy(sigma->0) = -377.11929340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2993111E+01 (-0.1206268E+00) number of electron 674.0000011 magnetization 52.3040749 augmentation part 200.7966774 magnetization 35.7135132 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.106227 electrons x Angstroem Tr[quadrupol] -14318.989315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -0.884239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12107E+01 rms(broyden)= 0.12106E+01 rms(prec ) = 0.13713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 2.0266 0.9778 0.9778 0.6639 0.3294 0.2816 0.2816 0.1073 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76776859 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405023.09001873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.22566190 PAW double counting = 62506.97639364 -60888.32502286 entropy T*S EENTRO = -0.00423716 eigenvalues EBANDS = -2382.27481102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.11468879 eV energy without entropy = -380.11045163 energy(sigma->0) = -380.11327640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.5701977E+01 (-0.1572819E+00) number of electron 674.0000011 magnetization 49.8614158 augmentation part 200.5661117 magnetization 33.6487958 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.187673 electrons x Angstroem Tr[quadrupol] -14319.753874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction -3.242046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12800E+01 rms(broyden)= 0.12800E+01 rms(prec ) = 0.15931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7014 1.9768 1.1995 1.1995 0.6931 0.5351 0.5351 0.2801 0.2801 0.1073 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40926107 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405064.37814014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66153275 PAW double counting = 62458.93259516 -60838.56616557 entropy T*S EENTRO = -0.00209346 eigenvalues EBANDS = -2343.48323217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.81666551 eV energy without entropy = -385.81457205 energy(sigma->0) = -385.81596769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.4445866E+01 (-0.2141971E+00) number of electron 674.0000011 magnetization 46.9156574 augmentation part 200.2236908 magnetization 31.5824761 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.099223 electrons x Angstroem Tr[quadrupol] -14320.507996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -2.010117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94939E+00 rms(broyden)= 0.94936E+00 rms(prec ) = 0.11028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.7481 1.5181 1.5181 0.9460 0.5708 0.5708 0.2813 0.2813 0.1073 0.2564 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64193309 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405094.45723205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.95602434 PAW double counting = 62318.00130367 -60695.11143875 entropy T*S EENTRO = 0.00494268 eigenvalues EBANDS = -2318.90764094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.26253110 eV energy without entropy = -390.26747378 energy(sigma->0) = -390.26417866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.4549860E+01 (-0.1205916E+00) number of electron 674.0000011 magnetization 45.5325283 augmentation part 200.0779421 magnetization 30.8755733 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.014683 electrons x Angstroem Tr[quadrupol] -14321.192092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.166031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67415E+00 rms(broyden)= 0.67412E+00 rms(prec ) = 0.68737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.7412 1.7412 1.4501 0.9138 0.5369 0.5369 0.4794 0.1073 0.2800 0.2800 0.2511 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81836263 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405116.78067099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62298829 PAW double counting = 62237.48388478 -60613.20070708 entropy T*S EENTRO = 0.00236057 eigenvalues EBANDS = -2301.36818579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.81239075 eV energy without entropy = -394.81475131 energy(sigma->0) = -394.81317760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.1787161E+01 (-0.2855630E-01) number of electron 674.0000011 magnetization 42.2625699 augmentation part 200.0658067 magnetization 27.9506938 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.034268 electrons x Angstroem Tr[quadrupol] -14321.358798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.183007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63110E+00 rms(broyden)= 0.63109E+00 rms(prec ) = 0.64376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7406 2.0611 2.0611 1.1405 0.7198 0.7198 0.7461 0.7461 0.1073 0.2803 0.2803 0.3199 0.2434 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83531046 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405119.79317386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.30757420 PAW double counting = 62234.51065482 -60610.27654479 entropy T*S EENTRO = -0.00194746 eigenvalues EBANDS = -2298.79100201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.59955181 eV energy without entropy = -396.59760435 energy(sigma->0) = -396.59890265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) :-0.2899092E+01 (-0.7945876E-01) number of electron 674.0000011 magnetization 39.3028793 augmentation part 200.1321297 magnetization 26.1613976 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.044557 electrons x Angstroem Tr[quadrupol] -14321.487814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -0.160870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62546E+00 rms(broyden)= 0.62545E+00 rms(prec ) = 0.64315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7596 2.4856 2.1382 0.9514 0.9514 0.8359 0.7480 0.7480 0.3948 0.1073 0.2806 0.2806 0.2796 0.2015 0.2319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49140946 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405116.83678840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.43748590 PAW double counting = 62217.80384950 -60593.76558284 entropy T*S EENTRO = -0.01148404 eigenvalues EBANDS = -2302.22711025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.49864383 eV energy without entropy = -399.48715979 energy(sigma->0) = -399.49481582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.1965275E+01 (-0.7030833E-01) number of electron 674.0000011 magnetization 37.0571726 augmentation part 200.1784357 magnetization 25.0663101 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.011997 electrons x Angstroem Tr[quadrupol] -14321.495862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.350414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56304E+00 rms(broyden)= 0.56304E+00 rms(prec ) = 0.57600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7467 2.6392 2.1623 1.0570 1.0570 0.7836 0.7836 0.6346 0.1073 0.4127 0.2804 0.2804 0.3391 0.2485 0.2018 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00274756 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405111.52501858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.23463861 PAW double counting = 62190.22237658 -60566.15621301 entropy T*S EENTRO = -0.01848734 eigenvalues EBANDS = -2308.83353936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.46391870 eV energy without entropy = -401.44543136 energy(sigma->0) = -401.45775625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) :-0.1843209E+01 (-0.3777387E-01) number of electron 674.0000011 magnetization 33.9638929 augmentation part 200.1780371 magnetization 22.9476802 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004181 electrons x Angstroem Tr[quadrupol] -14321.492490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.159561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52519E+00 rms(broyden)= 0.52519E+00 rms(prec ) = 0.54004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7673 2.8251 2.0921 1.1372 1.1372 0.8490 0.8490 0.6382 0.5509 0.5509 0.1073 0.2804 0.2804 0.3234 0.2474 0.2009 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49277636 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405105.83888422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.84861956 PAW double counting = 62166.53573710 -60542.36135778 entropy T*S EENTRO = -0.02039458 eigenvalues EBANDS = -2314.57320068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.30712739 eV energy without entropy = -403.28673281 energy(sigma->0) = -403.30032920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.2557505E+01 (-0.6263952E-01) number of electron 674.0000011 magnetization 25.5345876 augmentation part 200.1358727 magnetization 15.6382006 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.005953 electrons x Angstroem Tr[quadrupol] -14321.549806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.262707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47260E+00 rms(broyden)= 0.47259E+00 rms(prec ) = 0.48274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 4.5169 1.9976 1.5574 1.5574 0.9332 0.9332 0.7088 0.6216 0.6216 0.4047 0.1073 0.2804 0.2804 0.3101 0.2464 0.2013 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91504359 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405099.94580009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.78143005 PAW double counting = 62158.87159559 -60534.88525279 entropy T*S EENTRO = -0.00872700 eigenvalues EBANDS = -2321.20249904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.86463286 eV energy without entropy = -405.85590586 energy(sigma->0) = -405.86172386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14386 total energy-change (2. order) :-0.4472187E+01 (-0.2815960E+00) number of electron 674.0000011 magnetization 22.7548049 augmentation part 200.0585166 magnetization 16.5405498 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.069166 electrons x Angstroem Tr[quadrupol] -14321.712281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 2.639395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56387E+00 rms(broyden)= 0.56385E+00 rms(prec ) = 0.59679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 5.5007 2.0838 1.6447 1.6447 0.9504 0.9504 0.7140 0.6245 0.6245 0.4495 0.1073 0.2803 0.2803 0.3188 0.2465 0.2086 0.2013 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29159245 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405078.22527814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06422858 PAW double counting = 62118.02510810 -60494.67391770 entropy T*S EENTRO = -0.02894002 eigenvalues EBANDS = -2345.39919039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.33682028 eV energy without entropy = -410.30788026 energy(sigma->0) = -410.32717360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11636 total energy-change (2. order) :-0.1903371E+01 (-0.3184932E-01) number of electron 674.0000011 magnetization 22.6758315 augmentation part 200.0248877 magnetization 17.8744200 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.068685 electrons x Angstroem Tr[quadrupol] -14321.557960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 2.621033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54985E+00 rms(broyden)= 0.54984E+00 rms(prec ) = 0.56730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 5.4675 2.0624 1.6291 1.6291 0.9477 0.9477 0.7209 0.6221 0.6221 0.4539 0.1073 0.2803 0.2803 0.3194 0.2468 0.2161 0.2013 0.1997 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.27323232 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405066.39754301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24377344 PAW double counting = 62075.54524279 -60452.29284348 entropy T*S EENTRO = -0.02530958 eigenvalues EBANDS = -2357.19632040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24019110 eV energy without entropy = -412.21488152 energy(sigma->0) = -412.23175457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.4795235E+00 (-0.1751306E-02) number of electron 674.0000011 magnetization 23.0146943 augmentation part 200.0278609 magnetization 18.2553885 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069671 electrons x Angstroem Tr[quadrupol] -14321.508058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.450813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54654E+00 rms(broyden)= 0.54654E+00 rms(prec ) = 0.56321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 5.4178 2.0050 1.6267 1.6267 0.9491 0.9491 0.7116 0.6236 0.6236 0.4250 0.4659 0.2803 0.2803 0.3210 0.1073 0.2469 0.2264 0.2017 0.2017 0.1156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10300886 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405065.84229940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75940017 PAW double counting = 62073.73996152 -60450.49611909 entropy T*S EENTRO = -0.02514908 eigenvalues EBANDS = -2357.56809446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71971463 eV energy without entropy = -412.69456555 energy(sigma->0) = -412.71133161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.8875625E-01 (-0.4850458E-03) number of electron 674.0000011 magnetization 24.4705446 augmentation part 200.0303674 magnetization 19.5091626 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.068981 electrons x Angstroem Tr[quadrupol] -14321.549088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 2.426542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54058E+00 rms(broyden)= 0.54058E+00 rms(prec ) = 0.55746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 5.3837 1.6517 1.9584 1.6024 1.6024 0.9413 0.9413 0.7246 0.6177 0.6177 0.4520 0.1073 0.3209 0.2807 0.2807 0.2919 0.2919 0.2466 0.2012 0.2050 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07874018 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405068.00647434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84309297 PAW double counting = 62085.68753642 -60462.48040393 entropy T*S EENTRO = -0.02663207 eigenvalues EBANDS = -2355.33639446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63095839 eV energy without entropy = -412.60432631 energy(sigma->0) = -412.62208103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) : 0.3903359E+00 (-0.3514275E-02) number of electron 674.0000011 magnetization 28.1394401 augmentation part 200.0420387 magnetization 22.2676385 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.063797 electrons x Angstroem Tr[quadrupol] -14321.673201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 2.244179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51310E+00 rms(broyden)= 0.51310E+00 rms(prec ) = 0.53110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 5.6555 3.2148 2.0198 1.5521 1.5521 0.9280 0.9280 0.7916 0.5885 0.5885 0.4380 0.4380 0.4138 0.1073 0.2804 0.2804 0.3189 0.2496 0.2439 0.2012 0.2036 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89639729 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405074.90874042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24705109 PAW double counting = 62117.16022697 -60493.98310527 entropy T*S EENTRO = -0.02969438 eigenvalues EBANDS = -2348.23233455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24062244 eV energy without entropy = -412.21092806 energy(sigma->0) = -412.23072431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15013 total energy-change (2. order) : 0.7321553E+00 (-0.1581146E-01) number of electron 674.0000011 magnetization 32.0217944 augmentation part 200.0860836 magnetization 23.9142566 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056271 electrons x Angstroem Tr[quadrupol] -14321.943584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 2.147317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47805E+00 rms(broyden)= 0.47803E+00 rms(prec ) = 0.51298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 5.7957 5.2340 2.1237 1.5657 1.5657 0.9458 0.9458 0.7660 0.6079 0.6079 0.5925 0.5925 0.4700 0.1073 0.2804 0.2804 0.3274 0.2870 0.2527 0.2425 0.2012 0.2036 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79956241 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405088.13817048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24662642 PAW double counting = 62142.25443624 -60518.83958429 entropy T*S EENTRO = -0.01341182 eigenvalues EBANDS = -2335.42750245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50846713 eV energy without entropy = -411.49505531 energy(sigma->0) = -411.50399652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14816 total energy-change (2. order) :-0.1081671E-01 (-0.1309942E-01) number of electron 674.0000011 magnetization 36.6169538 augmentation part 200.0761866 magnetization 27.1671799 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.033356 electrons x Angstroem Tr[quadrupol] -14321.998190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.272871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58821E+00 rms(broyden)= 0.58820E+00 rms(prec ) = 0.62063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 6.8507 5.6510 2.1400 1.5811 1.5811 0.9575 0.9575 0.7248 0.6360 0.6360 0.6070 0.6070 0.4835 0.1073 0.2804 0.2804 0.3265 0.2843 0.2560 0.2439 0.2012 0.2037 0.1560 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92517568 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405093.41628670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68699760 PAW double counting = 62147.73505876 -60524.25827426 entropy T*S EENTRO = -0.00932012 eigenvalues EBANDS = -2329.79221164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51928383 eV energy without entropy = -411.50996371 energy(sigma->0) = -411.51617713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14212 total energy-change (2. order) : 0.6402951E+00 (-0.9336535E-02) number of electron 674.0000011 magnetization 24.2224826 augmentation part 200.0610135 magnetization 13.8173300 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.005024 electrons x Angstroem Tr[quadrupol] -14322.163678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.191720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74950E+00 rms(broyden)= 0.74950E+00 rms(prec ) = 0.76503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 7.7118 2.2251 1.6909 1.6909 1.5774 1.5774 0.9639 0.9639 0.7706 0.6522 0.6522 0.5974 0.5974 0.5269 0.1073 0.2804 0.2804 0.3465 0.3076 0.2527 0.2433 0.2012 0.2035 0.2084 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84405683 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405103.65930501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65223351 PAW double counting = 62206.73933410 -60583.55374969 entropy T*S EENTRO = -0.00159903 eigenvalues EBANDS = -2318.50953627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87898871 eV energy without entropy = -410.87738968 energy(sigma->0) = -410.87845570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16892 total energy-change (2. order) :-0.1545774E+01 (-0.9559752E-01) number of electron 674.0000011 magnetization 17.6867890 augmentation part 200.0533611 magnetization 10.9750046 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.061611 electrons x Angstroem Tr[quadrupol] -14321.353238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 2.351109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54602E+00 rms(broyden)= 0.54600E+00 rms(prec ) = 0.58374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 10.3705 2.2833 2.0242 2.0242 1.6490 1.6490 1.0156 1.0156 0.7451 0.7451 0.6355 0.6355 0.5241 0.4733 0.4733 0.1073 0.2804 0.2804 0.3239 0.3033 0.2496 0.2439 0.2038 0.2012 0.1957 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.00333559 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405060.31282137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61972995 PAW double counting = 62002.60615685 -60378.72006871 entropy T*S EENTRO = -0.02447690 eigenvalues EBANDS = -2364.20619495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42476269 eV energy without entropy = -412.40028579 energy(sigma->0) = -412.41660372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16234 total energy-change (2. order) :-0.6506090E+00 (-0.3821571E-01) number of electron 674.0000011 magnetization 9.3667408 augmentation part 200.0325640 magnetization 5.7011581 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.083904 electrons x Angstroem Tr[quadrupol] -14320.362587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 2.450783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57518E+00 rms(broyden)= 0.57516E+00 rms(prec ) = 0.59235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 14.5995 2.1241 2.1241 2.2276 1.6967 1.6967 1.0880 1.0880 0.7922 0.7922 0.6136 0.6136 0.5930 0.5047 0.5047 0.1073 0.2804 0.2804 0.3555 0.3127 0.2752 0.2522 0.2427 0.2037 0.2012 0.1897 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10291479 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -405020.08448680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65662838 PAW double counting = 61917.10981632 -60293.44998060 entropy T*S EENTRO = -0.02080185 eigenvalues EBANDS = -2403.99903874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07537166 eV energy without entropy = -413.05456980 energy(sigma->0) = -413.06843770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15878 total energy-change (2. order) :-0.1264217E+01 (-0.2990746E-01) number of electron 674.0000011 magnetization 6.2606530 augmentation part 200.0890180 magnetization 4.7990478 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.129831 electrons x Angstroem Tr[quadrupol] -14319.217341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 3.404933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39419E+00 rms(broyden)= 0.39417E+00 rms(prec ) = 0.41534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 16.2021 2.1204 2.1204 2.1770 1.6773 1.6773 1.1319 1.1319 0.7722 0.7722 0.6067 0.6067 0.6021 0.5203 0.5203 0.1073 0.3634 0.2804 0.2804 0.3146 0.2656 0.2656 0.2436 0.2311 0.2035 0.2012 0.1554 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05677741 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404970.10736627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00140078 PAW double counting = 61898.08698988 -60275.23160291 entropy T*S EENTRO = 0.01504277 eigenvalues EBANDS = -2453.77040672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33958820 eV energy without entropy = -414.35463097 energy(sigma->0) = -414.34460246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13310 total energy-change (2. order) :-0.9301772E+00 (-0.4915712E-02) number of electron 674.0000011 magnetization 5.6972344 augmentation part 200.1309229 magnetization 4.6533416 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.148410 electrons x Angstroem Tr[quadrupol] -14318.738643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction 2.563783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27762E+00 rms(broyden)= 0.27761E+00 rms(prec ) = 0.30354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 16.4071 2.1335 2.1335 2.1602 1.6662 1.6662 1.1445 1.1445 0.7592 0.7592 0.6075 0.6075 0.6024 0.5180 0.5180 0.3578 0.2804 0.2804 0.1073 0.3127 0.2544 0.2544 0.2429 0.2040 0.2040 0.2040 0.2010 0.1553 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21547629 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404950.51724099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90890377 PAW double counting = 61908.75714371 -60286.32326860 entropy T*S EENTRO = 0.01139581 eigenvalues EBANDS = -2471.93175224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26976541 eV energy without entropy = -415.28116122 energy(sigma->0) = -415.27356401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.1597765E+00 (-0.4200112E-03) number of electron 674.0000011 magnetization 5.5950721 augmentation part 200.1433295 magnetization 4.6417961 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.149596 electrons x Angstroem Tr[quadrupol] -14318.592372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction 2.137929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24563E+00 rms(broyden)= 0.24563E+00 rms(prec ) = 0.27064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 16.9386 2.2750 2.2750 2.0708 1.6703 1.6703 1.1673 1.1673 0.7386 0.7386 0.6681 0.6681 0.6711 0.6711 0.5924 0.5232 0.5232 0.1073 0.3522 0.2804 0.2804 0.3116 0.2809 0.2506 0.2426 0.2037 0.2012 0.1905 0.1554 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78961250 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404945.00366769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70144852 PAW double counting = 61922.00028731 -60299.73656239 entropy T*S EENTRO = 0.00933535 eigenvalues EBANDS = -2476.79957233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42954188 eV energy without entropy = -415.43887723 energy(sigma->0) = -415.43265366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11110 total energy-change (2. order) :-0.3108515E+00 (-0.9484380E-03) number of electron 674.0000011 magnetization 4.8229928 augmentation part 200.1668409 magnetization 3.9376036 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.145181 electrons x Angstroem Tr[quadrupol] -14318.266960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction 1.641667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21599E+00 rms(broyden)= 0.21599E+00 rms(prec ) = 0.23413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 18.8455 2.2466 2.2466 1.9500 1.9500 1.6647 1.2392 1.2392 0.9997 0.9997 0.7250 0.7250 0.6020 0.6020 0.5974 0.5517 0.5517 0.1073 0.3709 0.2804 0.2804 0.3349 0.3077 0.2781 0.2495 0.2425 0.2037 0.2012 0.1896 0.1553 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29338855 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404934.13749347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30784208 PAW double counting = 61965.24533475 -60343.40057837 entropy T*S EENTRO = 0.00884587 eigenvalues EBANDS = -2486.66730964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74039336 eV energy without entropy = -415.74923923 energy(sigma->0) = -415.74334198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13261 total energy-change (2. order) :-0.5137922E+00 (-0.3051851E-02) number of electron 674.0000011 magnetization 3.5657744 augmentation part 200.2160632 magnetization 2.8392304 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.144884 electrons x Angstroem Tr[quadrupol] -14317.449798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction 0.773748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14601E+00 rms(broyden)= 0.14601E+00 rms(prec ) = 0.15148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 20.6582 2.0982 2.0982 2.2414 2.2414 1.3484 1.3484 1.4426 1.0641 1.0641 0.7828 0.7828 0.6001 0.6001 0.6221 0.5307 0.5307 0.5331 0.1073 0.2804 0.2804 0.3524 0.3066 0.3066 0.2674 0.2495 0.2425 0.2037 0.2012 0.1896 0.1553 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42547115 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404907.03344042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57155951 PAW double counting = 62034.23880050 -60413.16905260 entropy T*S EENTRO = 0.00614043 eigenvalues EBANDS = -2511.90324100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25418560 eV energy without entropy = -416.26032602 energy(sigma->0) = -416.25623241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.2407971E+00 (-0.1293816E-02) number of electron 674.0000011 magnetization 2.9069982 augmentation part 200.2365984 magnetization 2.4037883 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.153308 electrons x Angstroem Tr[quadrupol] -14316.928815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -0.553511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10288E+00 rms(broyden)= 0.10288E+00 rms(prec ) = 0.10713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 21.3181 2.3020 2.3020 2.0140 2.0140 1.4474 1.4474 1.4535 1.0903 1.0903 0.8262 0.8262 0.6058 0.6058 0.6431 0.5259 0.5259 0.5139 0.4201 0.1073 0.2804 0.2804 0.3500 0.3108 0.2860 0.2636 0.2496 0.2427 0.2037 0.2012 0.1897 0.1553 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09813959 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404890.60860358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20997406 PAW double counting = 62035.18797215 -60414.23189905 entropy T*S EENTRO = 0.00279777 eigenvalues EBANDS = -2526.76294049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49498272 eV energy without entropy = -416.49778049 energy(sigma->0) = -416.49591531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1045831E+00 (-0.5795914E-03) number of electron 674.0000011 magnetization 2.3129404 augmentation part 200.2410032 magnetization 1.9396761 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.178051 electrons x Angstroem Tr[quadrupol] -14317.001767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000927 eV added-field ion interaction 6.263263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92879E-01 rms(broyden)= 0.92878E-01 rms(prec ) = 0.10225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 21.7604 2.3038 2.3038 1.9138 1.9138 1.5179 1.5179 1.5813 1.0900 1.0900 0.8688 0.8688 0.6104 0.6104 0.6605 0.5382 0.5382 0.5301 0.5301 0.1073 0.3521 0.2804 0.2804 0.3135 0.2940 0.2740 0.2498 0.2426 0.2012 0.2037 0.2283 0.1897 0.1553 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.91467367 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404881.02117449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06383475 PAW double counting = 62032.33568376 -60411.32293680 entropy T*S EENTRO = 0.00120676 eigenvalues EBANDS = -2543.18043027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59956578 eV energy without entropy = -416.60077254 energy(sigma->0) = -416.59996803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.6472953E-01 (-0.5409564E-03) number of electron 674.0000011 magnetization 1.5053736 augmentation part 200.2399752 magnetization 1.2501486 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.193422 electrons x Angstroem Tr[quadrupol] -14316.866579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001095 eV added-field ion interaction 10.266550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86312E-01 rms(broyden)= 0.86310E-01 rms(prec ) = 0.94353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 22.3060 2.3857 2.3857 1.8739 1.8739 1.9577 1.4698 1.4698 0.9868 0.9868 0.9291 0.9291 0.6811 0.6217 0.6217 0.6181 0.6181 0.5630 0.5630 0.1073 0.2804 0.2804 0.3781 0.3542 0.3088 0.2907 0.2637 0.2496 0.2425 0.2037 0.2012 0.1553 0.1896 0.1675 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.91779333 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404871.61706142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97438398 PAW double counting = 62028.35395086 -60407.22875066 entropy T*S EENTRO = -0.00023608 eigenvalues EBANDS = -2556.67395217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66429531 eV energy without entropy = -416.66405923 energy(sigma->0) = -416.66421661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) :-0.9382947E-01 (-0.9440309E-03) number of electron 674.0000011 magnetization 0.7211079 augmentation part 200.2351379 magnetization 0.6283620 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.191096 electrons x Angstroem Tr[quadrupol] -14316.439551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001068 eV added-field ion interaction 11.283428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69926E-01 rms(broyden)= 0.69924E-01 rms(prec ) = 0.75634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 23.1763 2.5591 2.4963 2.4963 1.9052 1.9052 1.3739 1.3739 1.1399 1.0257 1.0257 0.7860 0.7860 0.7335 0.7050 0.6113 0.6113 0.5378 0.5378 0.4922 0.1073 0.2804 0.2804 0.3544 0.3094 0.3094 0.2768 0.2573 0.2500 0.2426 0.2037 0.2012 0.1896 0.1553 0.1677 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.93469756 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404858.02499538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85982194 PAW double counting = 62023.12898363 -60401.82003743 entropy T*S EENTRO = -0.00134017 eigenvalues EBANDS = -2571.44483177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75812478 eV energy without entropy = -416.75678461 energy(sigma->0) = -416.75767806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.9921883E-01 (-0.9136180E-03) number of electron 674.0000011 magnetization 0.3769597 augmentation part 200.2329384 magnetization 0.4409571 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.185352 electrons x Angstroem Tr[quadrupol] -14315.986193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 10.944261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63754E-01 rms(broyden)= 0.63753E-01 rms(prec ) = 0.77032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 23.6200 3.2055 2.4666 2.4666 1.9160 1.9160 1.3220 1.3220 1.2555 1.1056 1.1056 0.8084 0.8084 0.7254 0.7254 0.6126 0.6126 0.5383 0.5383 0.5266 0.1073 0.3790 0.2804 0.2804 0.3519 0.3058 0.3058 0.2720 0.2428 0.2491 0.2527 0.2012 0.2037 0.1896 0.1553 0.1676 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.59559343 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404844.94580252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74846685 PAW double counting = 62015.08710929 -60393.59179280 entropy T*S EENTRO = -0.00154999 eigenvalues EBANDS = -2584.35894471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85734361 eV energy without entropy = -416.85579362 energy(sigma->0) = -416.85682695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.3010108E-01 (-0.6595496E-03) number of electron 674.0000011 magnetization 0.3081096 augmentation part 200.2305311 magnetization 0.4236251 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.182494 electrons x Angstroem Tr[quadrupol] -14315.669168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction 10.231040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50720E-01 rms(broyden)= 0.50719E-01 rms(prec ) = 0.55477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 23.7011 3.9789 2.3617 2.3617 1.9155 1.9155 1.6238 1.3262 1.3262 1.1004 1.1004 0.8563 0.8563 0.7614 0.7614 0.6099 0.6099 0.5450 0.5450 0.5771 0.5627 0.1073 0.2804 0.2804 0.3529 0.3411 0.3106 0.2938 0.2685 0.2425 0.2493 0.2469 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.88240336 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404836.03586539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71914570 PAW double counting = 62010.18585474 -60388.54471721 entropy T*S EENTRO = -0.00059359 eigenvalues EBANDS = -2592.70324914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88744469 eV energy without entropy = -416.88685109 energy(sigma->0) = -416.88724682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.3875801E-01 (-0.4702582E-03) number of electron 674.0000011 magnetization 0.0725249 augmentation part 200.2273722 magnetization 0.1632832 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.179738 electrons x Angstroem Tr[quadrupol] -14315.443510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000945 eV added-field ion interaction 9.540263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50544E-01 rms(broyden)= 0.50543E-01 rms(prec ) = 0.53352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 23.7861 4.5880 1.9209 1.9209 2.1501 2.1501 1.9582 1.3686 1.3686 1.0550 1.0550 0.9138 0.9138 0.8235 0.8235 0.6094 0.6094 0.6103 0.5384 0.5384 0.5506 0.4398 0.1073 0.2804 0.2804 0.3635 0.3368 0.3061 0.2984 0.2671 0.2493 0.2427 0.2458 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.19165563 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404830.17702578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67346182 PAW double counting = 62014.05404897 -60392.42908934 entropy T*S EENTRO = -0.00083138 eigenvalues EBANDS = -2597.84799948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92620270 eV energy without entropy = -416.92537132 energy(sigma->0) = -416.92592557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.5556610E-01 (-0.2630908E-03) number of electron 674.0000011 magnetization -0.2252134 augmentation part 200.2280845 magnetization -0.1142266 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.173920 electrons x Angstroem Tr[quadrupol] -14315.307764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000885 eV added-field ion interaction 8.712538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35842E-01 rms(broyden)= 0.35841E-01 rms(prec ) = 0.37539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 23.9450 5.2945 2.3286 2.3286 1.9139 1.9139 2.0479 1.3639 1.3639 1.0213 1.0213 1.0582 1.0582 0.8234 0.8234 0.6108 0.6108 0.6682 0.5377 0.5377 0.5506 0.5506 0.1073 0.2804 0.2804 0.3704 0.3528 0.3103 0.3080 0.2889 0.2659 0.2493 0.2426 0.2452 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.36399107 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404826.76075235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60211841 PAW double counting = 62012.70759401 -60391.14991075 entropy T*S EENTRO = -0.00061831 eigenvalues EBANDS = -2600.35376774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98176881 eV energy without entropy = -416.98115050 energy(sigma->0) = -416.98156270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12120 total energy-change (2. order) :-0.9036653E-01 (-0.6944306E-03) number of electron 674.0000011 magnetization -0.3513944 augmentation part 200.2362786 magnetization -0.2062880 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.158181 electrons x Angstroem Tr[quadrupol] -14315.080319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 7.452143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34693E-01 rms(broyden)= 0.34691E-01 rms(prec ) = 0.39054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 24.1236 6.2279 2.4467 2.4467 2.1534 1.9104 1.9104 1.3594 1.3594 1.1489 1.1489 0.9979 0.9979 0.8160 0.8160 0.6123 0.6123 0.6573 0.5955 0.5955 0.5396 0.5396 0.5098 0.1073 0.2804 0.2804 0.3680 0.3474 0.3113 0.2948 0.2817 0.2635 0.2494 0.2428 0.2445 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10374833 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404820.67693764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49978184 PAW double counting = 62010.05421522 -60388.55793429 entropy T*S EENTRO = -0.00042178 eigenvalues EBANDS = -2605.10416386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07213533 eV energy without entropy = -417.07171356 energy(sigma->0) = -417.07199474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.4380932E-01 (-0.4192171E-03) number of electron 674.0000011 magnetization -0.2886711 augmentation part 200.2367060 magnetization -0.1370094 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.144818 electrons x Angstroem Tr[quadrupol] -14314.907173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction 5.958409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30143E-01 rms(broyden)= 0.30142E-01 rms(prec ) = 0.34966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 24.3093 8.5438 2.5853 2.3448 2.3448 1.9099 1.9099 1.3482 1.3482 1.2851 1.2851 1.0291 1.0291 0.8297 0.8297 0.7192 0.7192 0.6135 0.6135 0.6372 0.5395 0.5395 0.5340 0.1073 0.3801 0.2804 0.2804 0.3559 0.3215 0.3009 0.3009 0.2672 0.2012 0.2037 0.2498 0.2498 0.2421 0.2421 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61013284 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.29079161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46151289 PAW double counting = 62009.99739729 -60388.49035484 entropy T*S EENTRO = -0.00004488 eigenvalues EBANDS = -2607.01337319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11594465 eV energy without entropy = -417.11589978 energy(sigma->0) = -417.11592969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12213 total energy-change (2. order) :-0.9280174E-01 (-0.5881993E-03) number of electron 674.0000011 magnetization -0.2057857 augmentation part 200.2330569 magnetization -0.0980609 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.132047 electrons x Angstroem Tr[quadrupol] -14314.812437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction 5.038979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22274E-01 rms(broyden)= 0.22273E-01 rms(prec ) = 0.23902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 24.2942 9.3491 2.6010 2.3782 2.3782 1.9096 1.9096 1.3326 1.3326 1.3408 1.3408 1.0347 1.0347 0.8344 0.8344 0.7256 0.7256 0.6129 0.6129 0.6515 0.5373 0.5373 0.5020 0.5020 0.1073 0.2804 0.2804 0.3676 0.3590 0.3116 0.3060 0.2960 0.2666 0.2012 0.2037 0.2484 0.2484 0.2415 0.2415 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.69080640 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404815.82360741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38825598 PAW double counting = 62011.93022847 -60390.40090757 entropy T*S EENTRO = -0.00007363 eigenvalues EBANDS = -2607.60302549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20874639 eV energy without entropy = -417.20867276 energy(sigma->0) = -417.20872185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.3933042E-01 (-0.8512898E-04) number of electron 674.0000011 magnetization -0.1249988 augmentation part 200.2316958 magnetization -0.0478451 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.126153 electrons x Angstroem Tr[quadrupol] -14314.799797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction 4.437649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16000E-01 rms(broyden)= 0.16000E-01 rms(prec ) = 0.17099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 24.2649 9.7142 2.5270 2.5270 2.4366 1.9101 1.9101 1.3297 1.3297 1.3980 1.3980 1.0116 1.0116 0.8251 0.8251 0.7431 0.7431 0.6134 0.6134 0.7052 0.5367 0.5367 0.5621 0.5621 0.4367 0.1073 0.2804 0.2804 0.3610 0.3429 0.3120 0.2968 0.2968 0.2664 0.2012 0.2037 0.2490 0.2470 0.2424 0.2384 0.1896 0.1553 0.1675 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08952145 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404816.11756556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35056031 PAW double counting = 62012.75541992 -60391.24599068 entropy T*S EENTRO = -0.00018491 eigenvalues EBANDS = -2606.68941421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24807682 eV energy without entropy = -417.24789191 energy(sigma->0) = -417.24801518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.3470515E-01 (-0.6402742E-04) number of electron 674.0000011 magnetization -0.0307836 augmentation part 200.2328124 magnetization 0.0190167 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.120244 electrons x Angstroem Tr[quadrupol] -14314.792285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction 3.871050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89739E-02 rms(broyden)= 0.89734E-02 rms(prec ) = 0.93552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 24.3190 10.4489 2.6388 2.3024 2.3024 1.8287 1.8287 1.5425 1.5425 0.8347 0.8347 0.8158 0.8158 0.7223 0.7223 0.6614 0.6614 0.5258 0.5258 0.5201 0.4042 0.4042 0.1349 0.3583 0.1560 0.3331 0.3090 0.3090 0.3016 0.1677 0.1661 0.1897 0.2010 0.2045 0.2788 0.2661 0.2369 0.2410 0.2492 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52296494 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404816.50437739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31270739 PAW double counting = 62013.33397135 -60391.85809691 entropy T*S EENTRO = -0.00042646 eigenvalues EBANDS = -2605.69910173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28278196 eV energy without entropy = -417.28235550 energy(sigma->0) = -417.28263981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.4042326E-01 (-0.6358767E-04) number of electron 674.0000011 magnetization 0.0169612 augmentation part 200.2336984 magnetization 0.0370448 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.113608 electrons x Angstroem Tr[quadrupol] -14314.788509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 3.657400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69205E-02 rms(broyden)= 0.69200E-02 rms(prec ) = 0.80641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 24.2713 11.0728 2.5917 2.5917 2.4537 1.8294 1.8294 1.5678 1.5678 0.8410 0.8410 0.8704 0.8704 0.7607 0.7607 0.6765 0.6765 0.5254 0.5254 0.5403 0.4321 0.4006 0.1351 0.3861 0.3570 0.3330 0.1562 0.1678 0.1661 0.3063 0.3063 0.2983 0.1897 0.2010 0.2045 0.2697 0.2641 0.2361 0.2492 0.2413 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.30936027 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404816.69320157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27169963 PAW double counting = 62014.30522855 -60392.84798683 entropy T*S EENTRO = -0.00055137 eigenvalues EBANDS = -2605.27733075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32320522 eV energy without entropy = -417.32265385 energy(sigma->0) = -417.32302143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.2237114E-01 (-0.2879044E-04) number of electron 674.0000011 magnetization 0.0181201 augmentation part 200.2349163 magnetization 0.0210100 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.108479 electrons x Angstroem Tr[quadrupol] -14314.772503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction 3.168610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48946E-02 rms(broyden)= 0.48943E-02 rms(prec ) = 0.57561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 24.2372 11.4995 2.9600 2.4720 2.4720 1.8304 1.8304 1.5545 1.5545 1.2434 0.8245 0.8245 0.8183 0.8183 0.6943 0.6943 0.6546 0.6546 0.5244 0.5244 0.5345 0.3980 0.3980 0.1345 0.3571 0.3475 0.3086 0.3086 0.2975 0.2975 0.1561 0.1678 0.1661 0.1897 0.2011 0.2044 0.2673 0.2623 0.2362 0.2489 0.2416 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82060335 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404816.91075932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25153903 PAW double counting = 62013.94826368 -60392.48826636 entropy T*S EENTRO = -0.00055418 eigenvalues EBANDS = -2604.57597941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34557636 eV energy without entropy = -417.34502218 energy(sigma->0) = -417.34539164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8964 total energy-change (2. order) :-0.7466210E-02 (-0.8720800E-05) number of electron 674.0000011 magnetization -0.0055769 augmentation part 200.2355951 magnetization -0.0055381 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.105917 electrons x Angstroem Tr[quadrupol] -14314.755819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 2.777768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38875E-02 rms(broyden)= 0.38873E-02 rms(prec ) = 0.44439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 24.2357 11.7115 3.0098 2.5411 2.5411 1.8320 1.8320 1.5507 1.5507 1.4468 0.8365 0.8365 0.8618 0.8618 0.7138 0.7138 0.6727 0.6727 0.5232 0.5232 0.5549 0.4376 0.1331 0.3848 0.3848 0.3569 0.1564 0.1677 0.1660 0.3282 0.3135 0.3026 0.3026 0.1897 0.2041 0.2011 0.2865 0.2668 0.2352 0.2416 0.2452 0.2506 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42977718 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.01003228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24471863 PAW double counting = 62013.72315097 -60392.25995221 entropy T*S EENTRO = -0.00054211 eigenvalues EBANDS = -2604.08973959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35304257 eV energy without entropy = -417.35250046 energy(sigma->0) = -417.35286187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8168 total energy-change (2. order) :-0.3644230E-02 (-0.4421558E-05) number of electron 674.0000011 magnetization -0.0092414 augmentation part 200.2360305 magnetization -0.0053267 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.104054 electrons x Angstroem Tr[quadrupol] -14314.755138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 2.728909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26204E-02 rms(broyden)= 0.26201E-02 rms(prec ) = 0.30199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 24.2261 11.8051 2.9893 2.9893 1.8329 1.8329 2.1041 1.5554 1.5554 1.5927 1.1106 0.8375 0.8375 0.7405 0.7405 0.7367 0.7367 0.6618 0.6618 0.5203 0.5203 0.5134 0.1327 0.3844 0.3844 0.3882 0.3570 0.1565 0.1677 0.1660 0.3240 0.3133 0.3153 0.2995 0.1897 0.2040 0.2010 0.2786 0.2659 0.2350 0.2419 0.2488 0.2482 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38092980 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.14082047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24066738 PAW double counting = 62013.65940442 -60392.19867151 entropy T*S EENTRO = -0.00051867 eigenvalues EBANDS = -2603.90725461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35668680 eV energy without entropy = -417.35616813 energy(sigma->0) = -417.35651391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7383 total energy-change (2. order) :-0.1383784E-02 (-0.2067547E-05) number of electron 674.0000011 magnetization -0.0081710 augmentation part 200.2357677 magnetization -0.0033269 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.102535 electrons x Angstroem Tr[quadrupol] -14314.742903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 2.383140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24303E-02 rms(broyden)= 0.24300E-02 rms(prec ) = 0.29607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 18.1108 11.6475 2.8400 2.3712 1.8263 1.8263 1.5713 1.5713 1.2964 1.2964 0.8271 0.8271 0.7843 0.7843 0.6698 0.6698 0.5160 0.5160 0.5206 0.4284 0.3963 0.3539 0.3539 0.3541 0.1490 0.1578 0.1658 0.1677 0.1900 0.2038 0.3206 0.3092 0.2972 0.2751 0.2655 0.2342 0.2407 0.2470 0.2470 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03516966 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.39292902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23968582 PAW double counting = 62013.97244985 -60392.51580517 entropy T*S EENTRO = -0.00052847 eigenvalues EBANDS = -2603.30569010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35807059 eV energy without entropy = -417.35754211 energy(sigma->0) = -417.35789443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6929 total energy-change (2. order) :-0.7003609E-03 (-0.1429046E-05) number of electron 674.0000011 magnetization -0.0088827 augmentation part 200.2353822 magnetization -0.0041171 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.101551 electrons x Angstroem Tr[quadrupol] -14314.728401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 2.057280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16321E-02 rms(broyden)= 0.16318E-02 rms(prec ) = 0.19722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 18.5606 11.8434 3.2943 2.3104 1.9804 1.9804 1.4681 1.4681 1.3105 1.3105 1.0708 0.9269 0.8172 0.8172 0.6572 0.6572 0.6152 0.5289 0.5289 0.4451 0.3954 0.3768 0.3514 0.3514 0.1472 0.1572 0.1658 0.1677 0.1898 0.2038 0.3290 0.3085 0.3085 0.2982 0.2737 0.2640 0.2340 0.2393 0.2472 0.2472 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70931651 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.59976626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24131658 PAW double counting = 62013.83668108 -60392.37465700 entropy T*S EENTRO = -0.00050039 eigenvalues EBANDS = -2602.78073831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35877095 eV energy without entropy = -417.35827055 energy(sigma->0) = -417.35860415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7276 total energy-change (2. order) :-0.8547465E-03 (-0.1893198E-05) number of electron 674.0000011 magnetization -0.0150626 augmentation part 200.2350646 magnetization -0.0108757 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.100318 electrons x Angstroem Tr[quadrupol] -14314.654447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 0.535744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14093E-02 rms(broyden)= 0.14089E-02 rms(prec ) = 0.15178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 18.5512 11.8504 3.3974 2.3029 2.0248 2.0248 1.6217 1.6217 1.2079 1.2079 1.2187 0.8168 0.8168 0.8878 0.6876 0.6562 0.6562 0.5297 0.5297 0.4408 0.4162 0.3751 0.3538 0.3538 0.1463 0.3525 0.1574 0.1658 0.1677 0.1898 0.3266 0.2039 0.3089 0.2979 0.2275 0.2791 0.2655 0.2599 0.2362 0.2463 0.2463 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18778770 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.83923228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24149959 PAW double counting = 62013.80867688 -60392.34771003 entropy T*S EENTRO = -0.00050891 eigenvalues EBANDS = -2601.01971549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35962569 eV energy without entropy = -417.35911678 energy(sigma->0) = -417.35945606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6596 total energy-change (2. order) :-0.3005466E-03 (-0.5699341E-06) number of electron 674.0000011 magnetization -0.0156920 augmentation part 200.2349900 magnetization -0.0104917 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.099895 electrons x Angstroem Tr[quadrupol] -14314.623480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -0.062616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12843E-02 rms(broyden)= 0.12839E-02 rms(prec ) = 0.13228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 18.3800 11.8556 3.6253 2.3097 2.1630 2.1630 1.6338 1.6338 1.3894 1.2326 1.2326 0.8151 0.8151 0.8526 0.8526 0.6540 0.6540 0.5207 0.5207 0.5511 0.4360 0.4001 0.3745 0.3556 0.3556 0.1466 0.1572 0.1658 0.1677 0.1891 0.1961 0.2029 0.3266 0.3193 0.3019 0.3019 0.2758 0.2645 0.2352 0.2549 0.2467 0.2467 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58942989 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.93133688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24150179 PAW double counting = 62013.63898020 -60392.17838242 entropy T*S EENTRO = -0.00049864 eigenvalues EBANDS = -2600.32919702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35992624 eV energy without entropy = -417.35942759 energy(sigma->0) = -417.35976002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.3011183E-03 (-0.3822720E-06) number of electron 674.0000011 magnetization -0.0120584 augmentation part 200.2350060 magnetization -0.0065436 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.099423 electrons x Angstroem Tr[quadrupol] -14314.605536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction -0.358961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10360E-02 rms(broyden)= 0.10355E-02 rms(prec ) = 0.10552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 18.3649 11.8627 3.8296 2.3604 2.2149 2.2149 1.4412 1.4412 1.4033 1.4033 1.4919 0.8147 0.8147 0.9413 0.9063 0.6519 0.6519 0.5895 0.5220 0.5220 0.4497 0.4497 0.3964 0.3677 0.3511 0.3511 0.1467 0.1564 0.1658 0.1678 0.1846 0.1906 0.2034 0.3265 0.3169 0.2967 0.2967 0.2749 0.2643 0.2352 0.2546 0.2465 0.2465 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29308775 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404817.96659870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24129528 PAW double counting = 62013.63006552 -60392.17038666 entropy T*S EENTRO = -0.00050418 eigenvalues EBANDS = -2599.99676321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36022736 eV energy without entropy = -417.35972318 energy(sigma->0) = -417.36005930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5782 total energy-change (2. order) :-0.2033294E-03 (-0.3390237E-06) number of electron 674.0000011 magnetization -0.0089578 augmentation part 200.2348916 magnetization -0.0042264 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.097361 electrons x Angstroem Tr[quadrupol] -14314.854656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 4.586803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17801E-02 rms(broyden)= 0.17798E-02 rms(prec ) = 0.24823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 11.3521 8.9509 3.3899 2.3432 1.6891 1.6891 2.0694 1.7482 1.7482 1.0824 0.9797 0.8115 0.8115 0.7701 0.5615 0.5615 0.0702 0.5847 0.5231 0.5231 0.4113 0.4113 0.1535 0.1676 0.1659 0.1877 0.1909 0.3586 0.3586 0.3616 0.3150 0.3024 0.3024 0.2880 0.2753 0.2625 0.2328 0.2375 0.2458 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23886351 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404818.00867299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24135458 PAW double counting = 62013.63611378 -60392.17682092 entropy T*S EENTRO = -0.00051388 eigenvalues EBANDS = -2604.90033162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36043069 eV energy without entropy = -417.35991681 energy(sigma->0) = -417.36025939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4414 total energy-change (2. order) :-0.3540183E-04 (-0.1880507E-06) number of electron 674.0000011 magnetization -0.0073702 augmentation part 200.2348666 magnetization -0.0036869 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.096397 electrons x Angstroem Tr[quadrupol] -14314.971730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 6.842302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16925E-02 rms(broyden)= 0.16922E-02 rms(prec ) = 0.24052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 11.3996 8.9041 3.5210 2.2663 2.0969 2.0969 1.6748 1.6748 1.5832 1.1067 0.9902 0.8277 0.8277 0.7663 0.5696 0.5696 0.5900 0.5311 0.5018 0.5018 0.0644 0.4163 0.3793 0.3793 0.3609 0.3499 0.1545 0.1678 0.1659 0.1851 0.1897 0.3112 0.3112 0.2873 0.2805 0.2751 0.2625 0.2295 0.2357 0.2456 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49436785 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404818.04825328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24155185 PAW double counting = 62013.61638471 -60392.15693199 entropy T*S EENTRO = -0.00051592 eigenvalues EBANDS = -2607.11664615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36046609 eV energy without entropy = -417.35995017 energy(sigma->0) = -417.36029412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3099 total energy-change (2. order) :-0.8110743E-05 (-0.4469068E-07) number of electron 674.0000011 magnetization -0.0073702 augmentation part 200.2348666 magnetization -0.0036869 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.096131 electrons x Angstroem Tr[quadrupol] -14315.016031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 7.683849 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33591683 Ewald energy TEWEN = 354968.65894354 -Hartree energ DENC = -404818.06585513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24166231 PAW double counting = 62013.61967073 -60392.16026678 entropy T*S EENTRO = -0.00051412 eigenvalues EBANDS = -2607.94066490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36047420 eV energy without entropy = -417.35996008 energy(sigma->0) = -417.36030283 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9677 2 -73.9578 3 -73.9646 4 -73.9708 5 -73.9627 6 -73.9575 7 -73.9604 8 -73.9570 9 -73.9779 10 -73.9585 11 -73.9695 12 -73.9549 13 -73.9709 14 -73.9745 15 -73.9711 16 -73.9632 17 -74.4869 18 -74.4935 19 -74.4723 20 -74.4783 21 -74.4823 22 -74.4822 23 -74.4704 24 -74.4924 25 -74.4760 26 -74.4780 27 -74.4849 28 -74.4818 29 -74.4923 30 -74.4935 31 -74.4906 32 -74.4810 33 -74.4883 34 -74.4752 35 -74.5023 36 -74.4860 37 -74.4842 38 -74.4748 39 -74.4793 40 -74.4892 41 -74.4717 42 -74.4701 43 -74.4777 44 -74.4675 45 -74.4650 46 -74.4812 47 -74.5271 48 -74.4734 49 -73.9494 50 -73.9698 51 -73.9989 52 -73.9865 53 -74.1451 54 -73.9311 55 -73.9706 56 -73.9815 57 -73.9823 58 -73.9605 59 -73.9780 60 -73.9594 61 -73.9799 62 -73.9928 63 -73.9432 64 -73.9803 65 -40.0836 66 -39.7972 67 -39.5851 68 -40.4009 69 -76.9436 70 -76.8121 71 -76.8808 72 -75.6319 73 -94.7769 E-fermi : -0.3151 XC(G=0): -5.0892 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-1.9583 1.00000 250 -1.9550 1.00000 251 -1.9394 1.00000 252 -1.9369 1.00000 253 -1.9361 1.00000 254 -1.9321 1.00000 255 -1.9052 1.00000 256 -1.8804 1.00000 257 -1.8748 1.00000 258 -1.8696 1.00000 259 -1.8596 1.00000 260 -1.8561 1.00000 261 -1.8556 1.00000 262 -1.8544 1.00000 263 -1.8328 1.00000 264 -1.8281 1.00000 265 -1.8250 1.00000 266 -1.8231 1.00000 267 -1.8195 1.00000 268 -1.8110 1.00000 269 -1.6672 1.00000 270 -1.6590 1.00000 271 -1.6547 1.00000 272 -1.6467 1.00000 273 -1.6381 1.00000 274 -1.6335 1.00000 275 -1.6000 1.00000 276 -1.5880 1.00000 277 -1.5868 1.00000 278 -1.5779 1.00000 279 -1.5613 1.00000 280 -1.5434 1.00000 281 -1.5430 1.00000 282 -1.5308 1.00000 283 -1.5271 1.00000 284 -1.5168 1.00000 285 -1.5128 1.00000 286 -1.5036 1.00000 287 -1.4917 1.00000 288 -1.3888 1.00000 289 -1.3815 1.00000 290 -1.3756 1.00000 291 -1.3724 1.00000 292 -1.3638 1.00000 293 -1.3608 1.00000 294 -1.3469 1.00000 295 -1.2650 1.00000 296 -1.2594 1.00000 297 -1.2535 1.00000 298 -1.0909 1.00000 299 -1.0647 1.00000 300 -1.0520 1.00000 301 -0.8652 1.00000 302 -0.8557 1.00000 303 -0.8508 1.00000 304 -0.8475 1.00000 305 -0.8451 1.00000 306 -0.8414 1.00000 307 -0.7872 1.00000 308 -0.7824 1.00000 309 -0.7045 1.00000 310 -0.6703 1.00000 311 -0.6580 1.00000 312 -0.6505 1.00000 313 -0.6466 1.00000 314 -0.6308 1.00000 315 -0.5871 1.00000 316 -0.5361 1.00000 317 -0.5270 1.00000 318 -0.4849 1.00001 319 -0.4498 1.00047 320 -0.4464 1.00065 321 -0.4437 1.00084 322 -0.3473 0.93866 323 -0.3264 0.68582 324 -0.2893 0.12130 325 -0.2851 0.07989 326 -0.2824 0.05759 327 -0.2791 0.03315 328 -0.2775 0.02346 329 -0.2748 0.00837 330 -0.2716 -0.00561 331 -0.2683 -0.01713 332 -0.2633 -0.02845 333 -0.2592 -0.03345 334 -0.2568 -0.03489 335 -0.2439 -0.03089 336 -0.2148 -0.00785 337 -0.2136 -0.00726 338 -0.2084 -0.00508 339 -0.0819 -0.00000 340 -0.0663 -0.00000 341 -0.0463 -0.00000 342 -0.0440 -0.00000 343 -0.0354 -0.00000 344 -0.0333 -0.00000 345 -0.0315 -0.00000 346 -0.0260 -0.00000 347 -0.0202 -0.00000 348 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0.00000 400 4.3893 0.00000 401 4.4023 0.00000 402 4.4405 0.00000 403 4.6187 0.00000 404 4.8528 0.00000 405 5.1651 0.00000 406 5.2044 0.00000 407 5.2048 0.00000 408 5.2422 0.00000 409 5.2844 0.00000 410 5.3096 0.00000 411 5.3308 0.00000 412 5.4664 0.00000 413 5.5777 0.00000 414 5.6778 0.00000 415 5.6993 0.00000 416 5.7422 0.00000 417 5.8066 0.00000 418 5.8115 0.00000 419 5.8533 0.00000 420 5.9074 0.00000 421 6.1032 0.00000 422 6.1866 0.00000 423 6.2612 0.00000 424 6.2798 0.00000 425 6.3212 0.00000 426 6.3611 0.00000 427 6.3770 0.00000 428 6.4326 0.00000 429 6.4925 0.00000 430 6.5981 0.00000 431 6.7395 0.00000 432 6.7670 0.00000 433 6.8325 0.00000 434 6.8608 0.00000 435 6.8744 0.00000 436 6.9993 0.00000 437 7.0213 0.00000 438 7.0655 0.00000 439 7.0870 0.00000 440 7.1085 0.00000 441 7.1817 0.00000 442 7.2401 0.00000 443 7.2952 0.00000 444 7.3149 0.00000 445 7.3707 0.00000 446 7.3902 0.00000 447 7.4320 0.00000 448 7.4618 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies 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because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76346 E6 (eV) : -19.9713 E8 (eV) : -17.7922 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390384.19015390067.20848************ -237.85159 -223.90645 -7.34348 Hartree400638.87160400347.33174************ -175.74244 -180.40728 29.41674 E(xc) -2991.75425 -2991.64032 -3009.80482 -0.24040 -0.18578 -0.16356 Local ************************809498.12807 400.78876 406.20995 -29.02069 n-local 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-.177E+02 0.997E-03 0.292E-03 0.174E-01 ----------------------------------------------------------------------------------------------- -.438E+02 -.970E+01 0.250E+02 -.568E-13 0.142E-12 -.955E-11 0.438E+02 0.970E+01 -.209E+02 0.132E-02 -.606E-03 -.412E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99268 6.36188 0.03214 0.001676 0.002383 -0.015159 9.60908 8.76345 0.02733 0.001818 0.003317 -0.012697 8.22384 6.36284 0.03700 0.001520 0.004373 -0.010598 6.83622 8.76255 0.03930 0.003959 0.003015 0.000835 12.37827 3.96080 0.03402 -0.004064 0.003347 -0.018727 10.99549 1.55972 0.03613 -0.001771 -0.000117 -0.007545 9.60902 3.96221 0.03443 0.003070 0.000921 -0.006243 2.67825 1.56101 0.02598 0.001560 -0.003284 -0.016242 15.15278 8.76281 0.04339 0.000022 0.003404 -0.001098 13.76410 6.36337 0.03252 0.001408 0.005919 -0.018223 12.37849 8.76305 0.03381 0.000824 0.002542 -0.012278 5.45183 6.36198 0.03561 0.001074 0.005965 -0.013143 8.22232 1.56073 0.03449 0.004210 0.000898 -0.008417 6.83839 3.96114 0.03923 0.004644 0.001171 -0.017381 5.45063 1.55985 0.03439 0.003671 0.000657 -0.016459 4.06495 3.96040 0.03284 0.000853 0.003791 -0.029292 12.37844 7.15915 2.32546 0.001146 -0.000602 -0.001431 10.99035 4.75736 2.33075 0.008667 -0.006754 -0.003152 9.60697 7.16146 2.32777 0.005466 0.002223 -0.004897 13.76469 4.75876 2.31914 -0.003969 -0.004406 -0.018862 10.99323 9.55831 2.32920 0.001012 0.000044 0.002558 4.06482 2.35623 2.32294 -0.004880 -0.004304 -0.018747 8.22428 9.55858 2.32394 0.004505 0.002931 0.000582 12.37959 2.35364 2.32723 -0.002425 -0.011240 -0.008134 8.22163 4.76013 2.33369 -0.001179 -0.002894 -0.006682 6.83432 7.15694 2.33664 -0.004831 -0.005633 -0.000241 5.45114 4.75801 2.32749 -0.006369 -0.007301 -0.016302 15.15411 7.15655 2.33340 -0.001317 -0.006241 0.003598 9.60999 2.35529 2.32854 0.001046 -0.011468 0.005514 13.76473 9.55877 2.33145 -0.000601 -0.008901 0.007232 6.83688 2.35739 2.33085 -0.001691 -0.005218 -0.005012 16.53840 9.54789 2.34430 -0.000449 -0.009167 0.012856 5.45601 3.14778 4.57993 -0.014470 -0.017833 -0.012541 4.05825 5.54763 4.56895 -0.005097 -0.012982 -0.012837 2.66566 3.14600 4.56997 -0.008463 -0.009302 -0.015186 12.37112 5.54742 4.57550 0.004289 -0.006801 0.002175 6.84025 0.75458 4.58786 0.001056 -0.007528 0.010376 10.99292 7.95127 4.58495 -0.003160 -0.003916 0.008511 4.06277 0.75173 4.58341 -0.002690 -0.000782 0.004985 13.76445 7.95930 4.58295 -0.000481 -0.010393 0.012834 9.60625 5.54776 4.59077 0.012828 -0.011283 -0.016886 8.23258 3.14970 4.58895 0.003416 -0.011404 -0.002945 6.83610 5.54786 4.58860 -0.023180 -0.009017 -0.015640 10.98747 3.14894 4.59215 -0.002337 -0.017002 0.017676 8.22214 7.95516 4.58485 -0.002037 0.011334 -0.007003 1.28768 0.74724 4.58625 -0.006144 -0.008663 0.015912 5.45071 7.93561 4.61959 -0.001463 -0.027331 0.029945 9.60993 0.75012 4.59098 -0.002695 -0.014636 0.023303 6.84935 3.91724 6.87702 0.001115 -0.003079 0.006112 5.45009 1.53319 6.88675 -0.012035 -0.003319 -0.018641 4.03458 3.90526 6.82502 0.000666 -0.012140 -0.034434 8.22284 1.54081 6.90169 -0.004638 -0.011402 -0.004098 5.44520 6.32377 6.88137 -0.029004 -0.041959 0.079118 15.14090 8.75257 6.89579 -0.002304 -0.022757 0.002072 13.73570 6.35145 6.84589 0.001711 -0.020639 -0.020129 12.37246 8.75029 6.88627 0.000580 -0.016050 0.000088 2.66879 1.53120 6.88388 -0.007386 0.001815 -0.013803 12.36416 3.94149 6.88649 -0.002387 -0.011248 -0.026444 10.98858 1.54294 6.89182 -0.004898 -0.009528 0.009940 9.60747 3.93850 6.92002 -0.025626 0.001156 0.024741 9.60598 8.74189 6.88534 -0.002710 0.002586 -0.003196 8.23086 6.34743 6.87094 -0.015876 -0.062765 0.056353 6.84103 8.75039 6.89350 -0.015405 -0.013396 0.008489 10.98563 6.34338 6.88843 0.008278 -0.000508 -0.011352 8.52477 3.28790 9.47556 0.006101 -0.288115 0.890416 8.12117 5.37297 8.94697 -0.184478 0.291871 0.754264 5.49732 4.84950 9.55394 -0.099631 0.198226 0.197015 4.90177 6.30377 9.54488 -0.087168 -0.134483 0.148053 8.02248 5.68172 9.93714 0.567167 0.497101 -1.589680 4.87162 5.45510 9.05822 0.150739 0.379555 0.174473 8.52826 3.30760 10.49652 0.342191 -0.321086 -1.685627 6.32759 4.32872 11.06362 -1.116600 -0.345615 -0.509947 7.75616 4.59890 11.04961 0.563619 0.143949 1.777322 ----------------------------------------------------------------------------------- total drift: -0.000337 0.000191 -0.000828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1239325325 eV energy without entropy= -455.1234184172 energy(sigma->0) = -455.12376116 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.376 0.215 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.202 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.201 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.197 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.273 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.365 0.272 7.199 7.837 43 0.366 0.274 7.198 7.839 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.189 7.830 48 0.365 0.273 7.199 7.837 49 0.375 0.216 7.218 7.810 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.216 7.800 52 0.377 0.217 7.201 7.795 53 0.356 0.224 7.192 7.772 54 0.374 0.212 7.209 7.794 55 0.375 0.213 7.212 7.799 56 0.376 0.215 7.201 7.793 57 0.376 0.216 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.793 62 0.379 0.222 7.213 7.815 63 0.374 0.212 7.207 7.793 64 0.375 0.215 7.202 7.793 65 1.103 0.577 0.313 1.993 66 1.079 0.598 0.297 1.974 67 1.125 0.657 0.334 2.116 68 1.168 0.619 0.349 2.136 69 0.150 0.636 0.000 0.787 70 0.147 0.639 0.000 0.786 71 0.151 0.633 0.000 0.784 72 0.153 0.631 0.000 0.784 73 0.512 0.683 0.113 1.309 -------------------------------------------------- tot 29.27 21.30 462.25 512.82 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): 5494.714 User time (sec): 4450.665 System time (sec): 1044.049 Elapsed time (sec): 5500.623 Maximum memory used (kb): 219836. Average memory used (kb): N/A Minor page faults: 284430 Major page faults: 10 Voluntary context switches: 3018