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 2024.10.01 09:52:15 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 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 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 42 2.76 46 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 66 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.25 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81 36 2.81 65 0.567 0.376 0.329- 71 1.24 66 1.89 73 2.06 66 0.465 0.558 0.304- 69 0.95 65 1.89 62 2.25 60 2.78 67 0.244 0.509 0.331- 70 0.98 68 1.55 68 0.102 0.645 0.330- 70 0.97 67 1.55 69 0.417 0.546 0.329- 66 0.95 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.597 0.340 0.370- 65 1.24 72 0.347 0.459 0.396- 73 0.466 0.478 0.389- 65 2.06 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 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660835840 0.662982860 0.000664450 0.411050310 0.913037450 0.000576360 0.410976890 0.663081380 0.000628360 0.160811930 0.913069540 0.000901660 0.910832910 0.412892090 0.000703250 0.911134300 0.162718850 0.001055900 0.661042790 0.412880880 0.000738240 0.160966310 0.163031140 0.000679880 0.910906480 0.913007310 0.001095720 0.910630800 0.663154400 0.000572380 0.660804500 0.912979200 0.000819450 0.160874630 0.663043890 0.000543740 0.661019470 0.162757460 0.000907980 0.411124820 0.412830120 0.000682590 0.411072070 0.162786710 0.000841710 0.160960760 0.412868760 0.000506000 0.744432770 0.745782660 0.079741820 0.744695540 0.495469270 0.079723800 0.494422000 0.746122950 0.079626100 0.994505700 0.495749380 0.079411920 0.494561200 0.995760260 0.079958480 0.244672320 0.245891920 0.079719590 0.244553370 0.996210910 0.079647990 0.994978840 0.245543280 0.079912190 0.494510060 0.495808100 0.079576570 0.244361200 0.745805080 0.079667110 0.244489870 0.495688600 0.079385480 0.994640160 0.745579550 0.079762320 0.744914010 0.245357300 0.079904590 0.744475400 0.995697940 0.080072790 0.494581880 0.245670530 0.079856230 0.994960990 0.995062430 0.080367930 0.328384220 0.328259450 0.157269160 0.077865470 0.578313930 0.156773230 0.077824430 0.328279550 0.157352660 0.827906490 0.578076550 0.157184650 0.578132300 0.078752690 0.157814910 0.578010570 0.828655200 0.157602670 0.327855930 0.078878250 0.157643250 0.827731340 0.829136780 0.157527690 0.578470370 0.578332030 0.157168300 0.578999820 0.328218430 0.157307460 0.328076230 0.578526920 0.156917970 0.828508680 0.327818100 0.157609710 0.327479140 0.829798230 0.157089020 0.077939820 0.078488220 0.157799690 0.078493490 0.827755090 0.158096520 0.828351700 0.078307890 0.157971060 0.412720510 0.409865040 0.235471490 0.411752140 0.160805340 0.236869630 0.160706080 0.409769140 0.235283910 0.661743510 0.161195470 0.237062730 0.161480210 0.660680130 0.235993590 0.910917800 0.911654600 0.237174550 0.909316570 0.662137070 0.235456110 0.660996910 0.911850810 0.236944320 0.161280060 0.160760970 0.236863450 0.910714770 0.411257440 0.236621080 0.911275050 0.161296900 0.237113320 0.662089540 0.411159170 0.236711780 0.411346220 0.911732090 0.236709850 0.411985850 0.663028780 0.235074640 0.161676360 0.911691900 0.236891090 0.661287200 0.661606540 0.236624320 0.566702670 0.375887300 0.329210610 0.464877560 0.557655980 0.304305300 0.244462190 0.509075600 0.330758130 0.101653470 0.644933990 0.330130480 0.416605990 0.545726880 0.329409430 0.151324430 0.551778210 0.317053020 0.596567250 0.340451070 0.370082300 0.347483830 0.458729220 0.395799750 0.466367820 0.477670280 0.388786000 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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66083584 0.66298286 0.00066445 0.41105031 0.91303745 0.00057636 0.41097689 0.66308138 0.00062836 0.16081193 0.91306954 0.00090166 0.91083291 0.41289209 0.00070325 0.91113430 0.16271885 0.00105590 0.66104279 0.41288088 0.00073824 0.16096631 0.16303114 0.00067988 0.91090648 0.91300731 0.00109572 0.91063080 0.66315440 0.00057238 0.66080450 0.91297920 0.00081945 0.16087463 0.66304389 0.00054374 0.66101947 0.16275746 0.00090798 0.41112482 0.41283012 0.00068259 0.41107207 0.16278671 0.00084171 0.16096076 0.41286876 0.00050600 0.74443277 0.74578266 0.07974182 0.74469554 0.49546927 0.07972380 0.49442200 0.74612295 0.07962610 0.99450570 0.49574938 0.07941192 0.49456120 0.99576026 0.07995848 0.24467232 0.24589192 0.07971959 0.24455337 0.99621091 0.07964799 0.99497884 0.24554328 0.07991219 0.49451006 0.49580810 0.07957657 0.24436120 0.74580508 0.07966711 0.24448987 0.49568860 0.07938548 0.99464016 0.74557955 0.07976232 0.74491401 0.24535730 0.07990459 0.74447540 0.99569794 0.08007279 0.49458188 0.24567053 0.07985623 0.99496099 0.99506243 0.08036793 0.32838422 0.32825945 0.15726916 0.07786547 0.57831393 0.15677323 0.07782443 0.32827955 0.15735266 0.82790649 0.57807655 0.15718465 0.57813230 0.07875269 0.15781491 0.57801057 0.82865520 0.15760267 0.32785593 0.07887825 0.15764325 0.82773134 0.82913678 0.15752769 0.57847037 0.57833203 0.15716830 0.57899982 0.32821843 0.15730746 0.32807623 0.57852692 0.15691797 0.82850868 0.32781810 0.15760971 0.32747914 0.82979823 0.15708902 0.07793982 0.07848822 0.15779969 0.07849349 0.82775509 0.15809652 0.82835170 0.07830789 0.15797106 0.41272051 0.40986504 0.23547149 0.41175214 0.16080534 0.23686963 0.16070608 0.40976914 0.23528391 0.66174351 0.16119547 0.23706273 0.16148021 0.66068013 0.23599359 0.91091780 0.91165460 0.23717455 0.90931657 0.66213707 0.23545611 0.66099691 0.91185081 0.23694432 0.16128006 0.16076097 0.23686345 0.91071477 0.41125744 0.23662108 0.91127505 0.16129690 0.23711332 0.66208954 0.41115917 0.23671178 0.41134622 0.91173209 0.23670985 0.41198585 0.66302878 0.23507464 0.16167636 0.91169190 0.23689109 0.66128720 0.66160654 0.23662432 0.56670267 0.37588730 0.32921061 0.46487756 0.55765598 0.30430530 0.24446219 0.50907560 0.33075813 0.10165347 0.64493399 0.33013048 0.41660599 0.54572688 0.32940943 0.15132443 0.55177821 0.31705302 0.59656725 0.34045107 0.37008230 0.34748383 0.45872922 0.39579975 0.46636782 0.47767028 0.38878600 position of ions in cartesian coordinates (Angst): 11.00183185 6.36565400 0.01930388 9.61864982 8.76656222 0.01674465 8.23221707 6.36659994 0.01825537 6.84446009 8.76687033 0.02619540 12.38715864 3.96439839 0.02043111 11.00367751 1.56235094 0.03067644 9.61769869 3.96429076 0.02144765 2.68837202 1.56534941 0.01975215 15.16033755 8.76627283 0.03183331 13.77223423 6.36730104 0.01662902 12.38732636 8.76600293 0.02380700 5.45915078 6.36623998 0.01579696 8.23089371 1.56272166 0.02637901 6.84660205 3.96380338 0.01983089 5.45991431 1.56300251 0.02445371 4.07327261 3.96417439 0.01470052 12.38765903 7.16065928 2.31669223 11.00297281 4.75726618 2.31616870 9.61770128 7.16392659 2.31333028 13.77414557 4.75995567 2.30710784 11.00309629 9.56082828 2.32298672 4.07574660 2.36094020 2.31604639 8.23378292 9.56515521 2.31396624 12.39238645 2.35759272 2.32164189 8.23106998 4.76051947 2.31189132 6.84354038 7.16087455 2.31452172 5.45845897 4.75937209 2.30633969 15.16055713 7.15870911 2.31728780 9.61891200 2.35580702 2.32142109 13.77352429 9.56022991 2.32630770 6.84524136 2.35881451 2.32001611 16.54710978 9.55412804 2.33488223 5.46045218 3.15179502 4.56904847 4.06914040 5.55270219 4.55464051 2.68263255 3.15198802 4.57147435 12.38345344 5.55042298 4.56659325 6.84625587 0.75614681 4.58490382 11.00195263 7.95636298 4.57873774 4.07216310 0.75735238 4.57991669 13.77325117 7.96098689 4.57655939 9.61939665 5.55287598 4.56611824 8.23877460 3.15140117 4.57016118 6.84438250 5.55474722 4.55884555 11.00283489 3.14755739 4.57894227 8.23067233 7.96733783 4.56381497 1.29920635 0.75360749 4.58446165 5.45886756 7.94772054 4.59308527 9.61794733 0.75187605 4.58944036 6.84785653 3.93533406 6.84101480 5.45647055 1.54397831 6.88163414 4.05326641 3.93441327 6.83556515 8.23026226 1.54772416 6.88724416 5.45276141 6.34354425 6.85618306 15.15296437 8.75328473 6.89049280 13.75202398 6.35753311 6.84056797 12.38320442 8.75516865 6.88380406 2.67926596 1.54355229 6.88145459 12.37678723 3.94870324 6.87441316 10.99735548 1.54869804 6.88871392 9.61975969 3.94775970 6.87704821 9.61469434 8.75402876 6.87699214 8.24311173 6.36609490 6.82948535 6.84640706 8.75364287 6.88225760 10.99920647 6.35243921 6.87450729 8.36668730 3.60909556 9.56436236 8.24538802 5.35435413 8.84080302 5.53236224 4.88790785 9.60932154 4.70218046 6.19235712 9.59108680 7.64407764 5.23981645 9.57013856 4.73647305 5.29791851 9.21115504 8.50135394 3.26885331 10.75178354 6.39546015 4.40450526 11.49893750 7.81851373 4.58636853 11.29517115 -------------------------------------------------------------------------------------------------------- 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 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4223832E+04 (-0.2538577E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14363.682001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007294 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961207 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404187.09790084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65989793 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00289082 eigenvalues EBANDS = 2474.95470515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.83182563 eV energy without entropy = 4223.83471645 energy(sigma->0) = 4223.83278924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327240E+04 (-0.3924889E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14363.682001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007294 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961207 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404187.09790084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65989793 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00414385 eigenvalues EBANDS = -1852.29246578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.40831062 eV energy without entropy = -103.41245448 energy(sigma->0) = -103.40969191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3222549E+03 (-0.3017164E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14363.682001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007294 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961207 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404187.09790084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65989793 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00642792 eigenvalues EBANDS = -2174.54960021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.66316099 eV energy without entropy = -425.66958891 energy(sigma->0) = -425.66530363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8514518E+01 (-0.8406732E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14363.682001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007294 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961207 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404187.09790084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65989793 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00707986 eigenvalues EBANDS = -2183.06477056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.17767940 eV energy without entropy = -434.18475926 energy(sigma->0) = -434.18003935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.3009045E+00 (-0.3000119E+00) number of electron 674.0000009 magnetization 69.8002442 augmentation part 188.6063652 magnetization 54.4486743 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14363.682001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98992E+01 rms(broyden)= 0.98988E+01 rms(prec ) = 0.99693E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961207 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404187.09790084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65989793 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00708282 eigenvalues EBANDS = -2183.36567799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47858387 eV energy without entropy = -434.48566669 energy(sigma->0) = -434.48094481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5622135E+02 (-0.1143183E+02) number of electron 674.0000009 magnetization 66.6480830 augmentation part 198.5966421 magnetization 48.2769240 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.268377 electrons x Angstroem Tr[quadrupol] -14353.853895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002107 eV added-field ion interaction 1.490503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68519E+01 rms(broyden)= 0.68517E+01 rms(prec ) = 0.71088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 1.0370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14071465 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403439.24486000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.50697491 PAW double counting = 52018.67613223 -50310.00213452 entropy T*S EENTRO = -0.00549827 eigenvalues EBANDS = -2794.13504107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.25723363 eV energy without entropy = -378.25173536 energy(sigma->0) = -378.25540087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.1918577E+03 (-0.2169771E+02) number of electron 674.0000009 magnetization 64.4276488 augmentation part 190.7974065 magnetization 47.0576032 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.426651 electrons x Angstroem Tr[quadrupol] -14372.705380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.343509 eV added-field ion interaction -59.925984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10531E+02 rms(broyden)= 0.10531E+02 rms(prec ) = 0.12935E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8085 1.3306 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.38282531 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -404196.76260868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15873152 PAW double counting = 56826.55838423 -55161.02083571 entropy T*S EENTRO = 0.01027038 eigenvalues EBANDS = -2111.24819220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -570.11494670 eV energy without entropy = -570.12521708 energy(sigma->0) = -570.11837016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.4777961E+02 (-0.1107913E+02) number of electron 674.0000010 magnetization 62.7429131 augmentation part 198.2178718 magnetization 49.4454225 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.581310 electrons x Angstroem Tr[quadrupol] -14372.987580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.375216 eV added-field ion interaction 116.056884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90726E+01 rms(broyden)= 0.90716E+01 rms(prec ) = 0.11247E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 1.5664 0.4177 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1469.33398631 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403812.96228932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.22631090 PAW double counting = 59476.62131925 -57842.24762732 entropy T*S EENTRO = 0.00944305 eigenvalues EBANDS = -2593.12295323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.33533192 eV energy without entropy = -522.34477497 energy(sigma->0) = -522.33847960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.1301979E+03 (-0.4552234E+01) number of electron 674.0000009 magnetization 60.3571224 augmentation part 201.5021562 magnetization 45.9507066 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.904158 electrons x Angstroem Tr[quadrupol] -14360.539605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023916 eV added-field ion interaction -21.207414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40225E+01 rms(broyden)= 0.40210E+01 rms(prec ) = 0.53441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7738 1.8889 0.6710 0.3975 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.42098800 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403538.81407043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22821390 PAW double counting = 60917.65350783 -59299.43706660 entropy T*S EENTRO = -0.00515186 eigenvalues EBANDS = -2585.99031184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.13741256 eV energy without entropy = -392.13226071 energy(sigma->0) = -392.13569528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.2938193E+02 (-0.4595016E+01) number of electron 674.0000009 magnetization 58.8173428 augmentation part 199.4583544 magnetization 44.3566288 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.201630 electrons x Angstroem Tr[quadrupol] -14373.929436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042241 eV added-field ion interaction 17.429152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57027E+01 rms(broyden)= 0.57024E+01 rms(prec ) = 0.74296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 2.0672 0.7514 0.3430 0.3430 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.03922858 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403893.29824945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20058201 PAW double counting = 61458.35876656 -59837.87206937 entropy T*S EENTRO = -0.01610142 eigenvalues EBANDS = -2300.73797457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.51933921 eV energy without entropy = -421.50323780 energy(sigma->0) = -421.51397207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4395132E+02 (-0.1126302E+01) number of electron 674.0000009 magnetization 58.0392828 augmentation part 200.5529736 magnetization 43.2068052 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.230662 electrons x Angstroem Tr[quadrupol] -14370.496490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001557 eV added-field ion interaction -1.281040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26093E+01 rms(broyden)= 0.26091E+01 rms(prec ) = 0.29565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 1.8287 0.7859 0.7859 0.2859 0.2859 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36972200 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403845.47062848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.74642924 PAW double counting = 61938.52257147 -60322.72597376 entropy T*S EENTRO = 0.00796033 eigenvalues EBANDS = -2282.82458154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.56802230 eV energy without entropy = -377.57598263 energy(sigma->0) = -377.57067574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) : 0.3359745E+01 (-0.6373312E+00) number of electron 674.0000009 magnetization 56.9185669 augmentation part 200.9611652 magnetization 40.4286716 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.053197 electrons x Angstroem Tr[quadrupol] -14367.017776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -0.498155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20463E+01 rms(broyden)= 0.20462E+01 rms(prec ) = 0.24716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 1.9230 0.7152 0.7152 0.4760 0.2770 0.2770 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15408099 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403753.58438869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04468916 PAW double counting = 61471.81079201 -59849.14440976 entropy T*S EENTRO = -0.00561520 eigenvalues EBANDS = -2381.28990423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20827728 eV energy without entropy = -374.20266208 energy(sigma->0) = -374.20640555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.2794809E+01 (-0.2280258E+00) number of electron 674.0000009 magnetization 55.3033145 augmentation part 200.9236163 magnetization 39.2289634 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.009406 electrons x Angstroem Tr[quadrupol] -14366.075230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.136429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15103E+01 rms(broyden)= 0.15102E+01 rms(prec ) = 0.16640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 2.0388 0.7318 0.7318 0.6872 0.2854 0.2854 0.1293 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78874458 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403731.02290672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57134527 PAW double counting = 61610.95971845 -59988.96364033 entropy T*S EENTRO = -0.00471060 eigenvalues EBANDS = -2403.13811510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.00308601 eV energy without entropy = -376.99837541 energy(sigma->0) = -377.00151581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.2051316E+01 (-0.1178035E+00) number of electron 674.0000009 magnetization 52.4451502 augmentation part 200.8696959 magnetization 35.9758881 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.074898 electrons x Angstroem Tr[quadrupol] -14365.862624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -1.309838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10348E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.10994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.1075 0.7973 0.7973 0.6969 0.6969 0.2828 0.2828 0.1292 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34231574 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403737.90842513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08690262 PAW double counting = 61884.52130216 -60265.06026336 entropy T*S EENTRO = -0.00331191 eigenvalues EBANDS = -2391.83940018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.05440162 eV energy without entropy = -379.05108971 energy(sigma->0) = -379.05329765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) :-0.4496281E+01 (-0.9248993E-01) number of electron 674.0000009 magnetization 49.9569637 augmentation part 200.7416944 magnetization 33.5926749 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.016617 electrons x Angstroem Tr[quadrupol] -14366.206109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.241020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10749E+01 rms(broyden)= 0.10748E+01 rms(prec ) = 0.12345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.1473 0.9950 0.9950 0.7138 0.7138 0.5429 0.2817 0.2817 0.1292 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89333038 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403764.02407925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53418670 PAW double counting = 61994.16118296 -60375.30951242 entropy T*S EENTRO = 0.00276948 eigenvalues EBANDS = -2368.61503923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55068294 eV energy without entropy = -383.55345242 energy(sigma->0) = -383.55160610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.2913752E+01 (-0.1092695E+00) number of electron 674.0000009 magnetization 47.2474676 augmentation part 200.4718386 magnetization 31.6041177 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.090307 electrons x Angstroem Tr[quadrupol] -14366.733585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction 1.309873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98580E+00 rms(broyden)= 0.98577E+00 rms(prec ) = 0.11148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.1597 1.6300 0.8056 0.8056 0.6794 0.6794 0.2844 0.2844 0.1292 0.2489 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96195279 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403793.40493765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.25048973 PAW double counting = 61950.41954158 -60330.39420291 entropy T*S EENTRO = -0.00374781 eigenvalues EBANDS = -2343.10000908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.46443491 eV energy without entropy = -386.46068710 energy(sigma->0) = -386.46318564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.3524601E+01 (-0.9830456E-01) number of electron 674.0000009 magnetization 45.2847192 augmentation part 200.2611904 magnetization 30.3008459 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.097032 electrons x Angstroem Tr[quadrupol] -14367.200209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 1.407404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71679E+00 rms(broyden)= 0.71678E+00 rms(prec ) = 0.81114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.0213 2.0213 0.8044 0.8044 0.6741 0.6741 0.4087 0.2841 0.2841 0.1292 0.2598 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05944715 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403815.96070927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.98708743 PAW double counting = 61860.46547296 -60238.97649933 entropy T*S EENTRO = -0.00193346 eigenvalues EBANDS = -2323.36837972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.98903580 eV energy without entropy = -389.98710234 energy(sigma->0) = -389.98839131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.2903539E+01 (-0.5514575E-01) number of electron 674.0000009 magnetization 42.0540386 augmentation part 200.2421012 magnetization 27.7336218 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.077789 electrons x Angstroem Tr[quadrupol] -14367.597344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 3.681328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59911E+00 rms(broyden)= 0.59910E+00 rms(prec ) = 0.65357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7248 2.1332 2.1332 0.8238 0.8238 0.7177 0.7177 0.5399 0.3976 0.2818 0.2818 0.1292 0.2357 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33346959 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403818.91337745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.86863097 PAW double counting = 61781.44800390 -60159.21387633 entropy T*S EENTRO = -0.01165514 eigenvalues EBANDS = -2324.21024862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.89257464 eV energy without entropy = -392.88091950 energy(sigma->0) = -392.88868960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.4143873E+01 (-0.1058579E+00) number of electron 674.0000009 magnetization 39.5320958 augmentation part 200.2637885 magnetization 26.8164839 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.106754 electrons x Angstroem Tr[quadrupol] -14368.197340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 6.007600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59195E+00 rms(broyden)= 0.59193E+00 rms(prec ) = 0.61614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 2.1427 2.1427 0.9331 0.9331 0.7435 0.7435 0.5479 0.5479 0.2826 0.2826 0.1292 0.2460 0.2043 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.65958534 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403824.73166483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.91626494 PAW double counting = 61690.50632320 -60067.61578922 entropy T*S EENTRO = -0.02318524 eigenvalues EBANDS = -2322.55445981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.03644718 eV energy without entropy = -397.01326194 energy(sigma->0) = -397.02871876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.2312196E+01 (-0.5452315E-01) number of electron 674.0000009 magnetization 36.2795744 augmentation part 200.2675316 magnetization 24.5389289 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.121835 electrons x Angstroem Tr[quadrupol] -14368.720839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction 7.219770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51790E+00 rms(broyden)= 0.51789E+00 rms(prec ) = 0.55471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7661 2.2518 2.2518 1.2263 1.2263 0.7485 0.7485 0.6450 0.6450 0.3744 0.2831 0.2831 0.1292 0.2598 0.2060 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87165371 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403832.38853937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25396413 PAW double counting = 61656.19475413 -60033.15013023 entropy T*S EENTRO = -0.02197061 eigenvalues EBANDS = -2316.91485364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.34864345 eV energy without entropy = -399.32667284 energy(sigma->0) = -399.34131992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11881 total energy-change (2. order) :-0.2717321E+01 (-0.8024229E-01) number of electron 674.0000009 magnetization 25.4119165 augmentation part 200.1886804 magnetization 14.8432290 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.080305 electrons x Angstroem Tr[quadrupol] -14369.118592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 4.758802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48147E+00 rms(broyden)= 0.48147E+00 rms(prec ) = 0.49218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 5.4292 2.3499 1.3233 1.3233 0.7171 0.7171 0.8381 0.6041 0.6041 0.1292 0.2829 0.2829 0.3265 0.2480 0.2069 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41093186 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403842.87183789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.30747039 PAW double counting = 61610.23219998 -59986.82665118 entropy T*S EENTRO = -0.01173082 eigenvalues EBANDS = -2305.11282522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.06596445 eV energy without entropy = -402.05423363 energy(sigma->0) = -402.06205417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14573 total energy-change (2. order) :-0.6303930E+01 (-0.5251509E+00) number of electron 674.0000009 magnetization 19.7719543 augmentation part 199.9683500 magnetization 12.9203616 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.096939 electrons x Angstroem Tr[quadrupol] -14369.910713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -4.298336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69421E+00 rms(broyden)= 0.69419E+00 rms(prec ) = 0.77270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 7.5878 2.3281 1.4253 1.4253 0.7275 0.7275 0.8087 0.6202 0.6202 0.3573 0.2828 0.2828 0.1292 0.2814 0.2486 0.2068 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35370699 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403858.90497791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26750690 PAW double counting = 61331.61185483 -59705.65213457 entropy T*S EENTRO = -0.01706348 eigenvalues EBANDS = -2284.83526524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36989405 eV energy without entropy = -408.35283057 energy(sigma->0) = -408.36420622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12782 total energy-change (2. order) :-0.4900134E+00 (-0.1101306E+00) number of electron 674.0000009 magnetization 17.3879458 augmentation part 199.8553719 magnetization 12.8678197 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.159207 electrons x Angstroem Tr[quadrupol] -14370.759049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000742 eV added-field ion interaction -6.109344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63482E+00 rms(broyden)= 0.63481E+00 rms(prec ) = 0.68056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 8.3768 2.3252 1.5047 1.5047 0.7323 0.7323 0.7184 0.7184 0.6076 0.1292 0.3274 0.2869 0.2869 0.2853 0.2853 0.2467 0.2070 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54223298 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403866.78815833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15459921 PAW double counting = 61245.11659831 -59618.63321038 entropy T*S EENTRO = -0.03445504 eigenvalues EBANDS = -2276.02399259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85990741 eV energy without entropy = -408.82545236 energy(sigma->0) = -408.84842239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.1074776E+01 (-0.1539117E-01) number of electron 674.0000009 magnetization 15.9776522 augmentation part 199.8171268 magnetization 12.7166291 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.181636 electrons x Angstroem Tr[quadrupol] -14371.175084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000965 eV added-field ion interaction -6.428062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60053E+00 rms(broyden)= 0.60052E+00 rms(prec ) = 0.63109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 8.8864 2.3369 1.5539 1.5539 0.7347 0.7347 0.7185 0.7185 0.6257 0.3303 0.3303 0.2831 0.2831 0.3291 0.1292 0.2470 0.2079 0.2037 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22329164 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403867.46859305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00978575 PAW double counting = 61234.38008573 -59608.10798461 entropy T*S EENTRO = -0.03286112 eigenvalues EBANDS = -2274.74488607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93468329 eV energy without entropy = -409.90182217 energy(sigma->0) = -409.92372959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.9182455E+00 (-0.6484866E-02) number of electron 674.0000009 magnetization 13.8237411 augmentation part 199.8123126 magnetization 11.2150922 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.202210 electrons x Angstroem Tr[quadrupol] -14371.256244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001196 eV added-field ion interaction -7.156172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59428E+00 rms(broyden)= 0.59428E+00 rms(prec ) = 0.62259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 9.4690 2.3512 1.5925 1.5925 0.7365 0.7365 0.7235 0.6700 0.6700 0.4571 0.4571 0.2829 0.2829 0.3430 0.1292 0.2527 0.2527 0.2063 0.2021 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49495000 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403865.29669240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06551612 PAW double counting = 61220.28725832 -59594.09420060 entropy T*S EENTRO = -0.02730424 eigenvalues EBANDS = -2276.08893441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85292878 eV energy without entropy = -410.82562454 energy(sigma->0) = -410.84382736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4484293E+00 (-0.6598219E-02) number of electron 674.0000009 magnetization 7.6257895 augmentation part 199.8210493 magnetization 5.7622315 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.231298 electrons x Angstroem Tr[quadrupol] -14371.251599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -8.185596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59663E+00 rms(broyden)= 0.59663E+00 rms(prec ) = 0.62911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 11.5272 2.3076 1.6931 1.6931 0.8809 0.8809 0.8436 0.7202 0.7202 0.6079 0.6079 0.4038 0.2829 0.2829 0.1292 0.3164 0.2711 0.2470 0.2069 0.2024 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.46515764 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403859.57389823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61259881 PAW double counting = 61187.97091105 -59561.75146461 entropy T*S EENTRO = -0.01608426 eigenvalues EBANDS = -2280.81505691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30135809 eV energy without entropy = -411.28527382 energy(sigma->0) = -411.29599666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12752 total energy-change (2. order) :-0.6576287E-01 (-0.1773021E-01) number of electron 674.0000009 magnetization 5.6195762 augmentation part 199.8960589 magnetization 4.5986805 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.244074 electrons x Angstroem Tr[quadrupol] -14371.298777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001743 eV added-field ion interaction -6.453075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53533E+00 rms(broyden)= 0.53532E+00 rms(prec ) = 0.58230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 13.2812 2.0970 1.9127 1.9127 0.9395 0.9395 0.9480 0.7204 0.7204 0.6096 0.6096 0.4146 0.4146 0.2830 0.2830 0.1292 0.3181 0.2505 0.2390 0.2069 0.2022 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.19750078 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403843.67802487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33369748 PAW double counting = 61147.25703965 -59521.45831208 entropy T*S EENTRO = 0.00134704 eigenvalues EBANDS = -2297.82684740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36712096 eV energy without entropy = -411.36846799 energy(sigma->0) = -411.36756997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.3277320E+00 (-0.7501291E-02) number of electron 674.0000009 magnetization 5.6243942 augmentation part 199.9278223 magnetization 5.0644877 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.184895 electrons x Angstroem Tr[quadrupol] -14371.013459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction -4.336787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45080E+00 rms(broyden)= 0.45080E+00 rms(prec ) = 0.52825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 14.4482 2.1090 2.0377 2.0377 0.9866 0.9866 0.8828 0.7296 0.7296 0.6296 0.6296 0.4843 0.4843 0.2829 0.2829 0.1292 0.3516 0.3038 0.2488 0.2393 0.2069 0.2022 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31453147 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403827.42912294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71914819 PAW double counting = 61245.40063745 -59621.21476966 entropy T*S EENTRO = -0.00073223 eigenvalues EBANDS = -2314.29102368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69485297 eV energy without entropy = -411.69412074 energy(sigma->0) = -411.69460890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8088803E+00 (-0.5012345E-02) number of electron 674.0000009 magnetization 3.9384709 augmentation part 199.9596487 magnetization 3.3057352 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.183544 electrons x Angstroem Tr[quadrupol] -14370.438485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction -4.305115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40004E+00 rms(broyden)= 0.40003E+00 rms(prec ) = 0.44082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 16.6872 2.1753 2.1753 2.1237 1.0877 1.0877 0.7431 0.7431 0.7046 0.6628 0.6628 0.5880 0.5880 0.3879 0.2829 0.2829 0.1292 0.3090 0.2658 0.2479 0.2068 0.2021 0.2193 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34621819 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403808.73594997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76552756 PAW double counting = 61270.40399766 -59646.75706065 entropy T*S EENTRO = 0.00176169 eigenvalues EBANDS = -2332.33470624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50373332 eV energy without entropy = -412.50549501 energy(sigma->0) = -412.50432055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.6678355E+00 (-0.6332676E-02) number of electron 674.0000009 magnetization 0.6331679 augmentation part 200.0345937 magnetization 0.2629664 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.178979 electrons x Angstroem Tr[quadrupol] -14369.726104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000937 eV added-field ion interaction -4.198020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31445E+00 rms(broyden)= 0.31444E+00 rms(prec ) = 0.34117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 22.2085 2.4345 2.4345 1.7959 1.3953 1.3953 0.8263 0.8263 0.7271 0.7271 0.6289 0.5762 0.5762 0.4687 0.2829 0.2829 0.3615 0.1292 0.3079 0.2490 0.2361 0.2069 0.2022 0.1612 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45336078 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403778.90355079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80037064 PAW double counting = 61278.36937460 -59655.38545934 entropy T*S EENTRO = 0.00295176 eigenvalues EBANDS = -2361.31509488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17156879 eV energy without entropy = -413.17452055 energy(sigma->0) = -413.17255271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.6226789E+00 (-0.9918657E-02) number of electron 674.0000009 magnetization 1.3403927 augmentation part 200.1615219 magnetization 1.6038536 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.143100 electrons x Angstroem Tr[quadrupol] -14368.939270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction -1.221695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23091E+00 rms(broyden)= 0.23090E+00 rms(prec ) = 0.27710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 22.5846 2.6325 2.6325 1.5964 1.5964 1.4579 0.8651 0.8651 0.7251 0.7251 0.6531 0.5893 0.5893 0.4246 0.4246 0.2830 0.2830 0.1292 0.3479 0.3060 0.2483 0.2362 0.2069 0.2022 0.1611 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43002468 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403733.89633742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65470336 PAW double counting = 61328.57304944 -59706.97070031 entropy T*S EENTRO = 0.00184821 eigenvalues EBANDS = -2407.39331411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79424770 eV energy without entropy = -413.79609591 energy(sigma->0) = -413.79486377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.6971213E+00 (-0.2418927E-02) number of electron 674.0000009 magnetization 2.3921622 augmentation part 200.1622171 magnetization 2.4613941 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.118413 electrons x Angstroem Tr[quadrupol] -14368.403210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -1.364239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19238E+00 rms(broyden)= 0.19238E+00 rms(prec ) = 0.24182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 22.4943 2.7743 2.7743 1.7580 1.7580 1.3069 0.8488 0.8488 0.7258 0.7258 0.6528 0.6528 0.6742 0.4769 0.4769 0.3869 0.2830 0.2830 0.1292 0.3164 0.2849 0.2491 0.2347 0.2069 0.2022 0.1611 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28766909 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403720.03990524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88433609 PAW double counting = 61380.72889591 -59759.54180978 entropy T*S EENTRO = -0.00078705 eigenvalues EBANDS = -2420.61624649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49136903 eV energy without entropy = -414.49058198 energy(sigma->0) = -414.49110668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.3285693E+00 (-0.2197346E-02) number of electron 674.0000009 magnetization 2.5384336 augmentation part 200.1591619 magnetization 2.3469467 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.077333 electrons x Angstroem Tr[quadrupol] -14367.670979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -3.428982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15784E+00 rms(broyden)= 0.15784E+00 rms(prec ) = 0.19061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 22.8531 2.8132 2.8132 1.8518 1.8518 1.2248 0.8455 0.8455 0.7324 0.7324 0.7313 0.7313 0.6516 0.5093 0.5093 0.4106 0.2829 0.2829 0.3361 0.1292 0.3009 0.2504 0.2355 0.2355 0.2069 0.2022 0.1611 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22316134 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403705.72097324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53994497 PAW double counting = 61412.38205769 -59791.30034611 entropy T*S EENTRO = -0.00207915 eigenvalues EBANDS = -2432.74818231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81993838 eV energy without entropy = -414.81785924 energy(sigma->0) = -414.81924533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.7237280E-01 (-0.1003851E-02) number of electron 674.0000009 magnetization 2.1128780 augmentation part 200.1685134 magnetization 1.8547789 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.082012 electrons x Angstroem Tr[quadrupol] -14367.235078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -1.434237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12204E+00 rms(broyden)= 0.12204E+00 rms(prec ) = 0.13200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 23.2558 2.8182 2.8182 1.8921 1.8921 1.1937 0.9348 0.9348 0.7375 0.7375 0.7570 0.7570 0.6187 0.5314 0.5314 0.4057 0.2829 0.2829 0.1292 0.3241 0.3183 0.3183 0.2481 0.2365 0.2069 0.2022 0.1931 0.1611 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21788431 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403691.23248270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42450166 PAW double counting = 61419.82237183 -59798.74973970 entropy T*S EENTRO = -0.00156887 eigenvalues EBANDS = -2449.17975615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89231118 eV energy without entropy = -414.89074231 energy(sigma->0) = -414.89178823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.1295693E+00 (-0.4772647E-03) number of electron 674.0000009 magnetization 1.6804714 augmentation part 200.1825809 magnetization 1.4885999 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.042704 electrons x Angstroem Tr[quadrupol] -14366.725141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.893541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10709E+00 rms(broyden)= 0.10708E+00 rms(prec ) = 0.11903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 23.5909 2.8383 2.8383 1.8764 1.8764 1.3124 1.0459 1.0459 0.7351 0.7351 0.7886 0.7886 0.6051 0.5545 0.5545 0.4426 0.4426 0.3646 0.2830 0.2830 0.1292 0.3105 0.2638 0.2489 0.2349 0.2069 0.2022 0.1611 0.1666 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75872364 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403677.27976670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24341456 PAW double counting = 61416.31454831 -59795.20967567 entropy T*S EENTRO = -0.00227153 eigenvalues EBANDS = -2462.65333153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02188049 eV energy without entropy = -415.01960897 energy(sigma->0) = -415.02112332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.4871599E-01 (-0.3468556E-03) number of electron 674.0000009 magnetization 1.5828715 augmentation part 200.1904048 magnetization 1.4592680 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.015922 electrons x Angstroem Tr[quadrupol] -14366.296161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.896004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90779E-01 rms(broyden)= 0.90778E-01 rms(prec ) = 0.10204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 23.7086 2.8812 2.8812 1.8712 1.8712 1.7116 1.0242 1.0242 0.8375 0.8375 0.7299 0.7299 0.5930 0.5930 0.6238 0.4983 0.4983 0.3848 0.2830 0.2830 0.1292 0.3178 0.3031 0.2539 0.2467 0.2357 0.2069 0.2022 0.1611 0.1663 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75630666 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403664.94912670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15897581 PAW double counting = 61411.45969994 -59790.26994685 entropy T*S EENTRO = -0.00239845 eigenvalues EBANDS = -2476.03058533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07059648 eV energy without entropy = -415.06819803 energy(sigma->0) = -415.06979700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10836 total energy-change (2. order) :-0.7877737E-01 (-0.3360973E-03) number of electron 674.0000009 magnetization 1.0969822 augmentation part 200.1845753 magnetization 0.9651915 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.001741 electrons x Angstroem Tr[quadrupol] -14365.787021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.103159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63577E-01 rms(broyden)= 0.63575E-01 rms(prec ) = 0.66466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 24.0429 2.9187 2.9187 2.0899 2.0899 1.6755 1.1710 1.1710 0.8437 0.8437 0.7308 0.7308 0.6077 0.6077 0.6226 0.6226 0.6074 0.4563 0.2829 0.2829 0.3613 0.1292 0.3131 0.2969 0.2501 0.2443 0.2353 0.2069 0.2022 0.1611 0.1662 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54915884 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403651.74021789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08396908 PAW double counting = 61408.77008971 -59787.37182098 entropy T*S EENTRO = -0.00196868 eigenvalues EBANDS = -2490.24506236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14937385 eV energy without entropy = -415.14740517 energy(sigma->0) = -415.14871762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) :-0.1639408E+00 (-0.3761783E-03) number of electron 674.0000009 magnetization 0.4701982 augmentation part 200.1876961 magnetization 0.4083990 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.012805 electrons x Angstroem Tr[quadrupol] -14365.240700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.758808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49357E-01 rms(broyden)= 0.49356E-01 rms(prec ) = 0.50889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 24.3204 3.0148 3.0148 2.3534 2.3534 1.5426 1.5426 1.1790 0.8367 0.8367 0.7314 0.7314 0.7079 0.7079 0.5930 0.5930 0.5242 0.5242 0.2829 0.2829 0.3855 0.3561 0.1292 0.3088 0.2934 0.2502 0.2436 0.2353 0.2069 0.2022 0.1611 0.1662 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41112194 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403635.69519173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89136463 PAW double counting = 61409.21473472 -59787.69928529 entropy T*S EENTRO = -0.00150300 eigenvalues EBANDS = -2507.24103438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31331467 eV energy without entropy = -415.31181166 energy(sigma->0) = -415.31281367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.8011774E-01 (-0.4925501E-03) number of electron 674.0000009 magnetization 0.2201855 augmentation part 200.1975548 magnetization 0.2560688 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.025440 electrons x Angstroem Tr[quadrupol] -14364.743117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.431614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46890E-01 rms(broyden)= 0.46889E-01 rms(prec ) = 0.50564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 24.4397 3.6060 3.0316 2.4536 2.4536 1.7682 1.7682 1.0099 0.9000 0.9000 0.7316 0.7316 0.8080 0.8080 0.5857 0.5857 0.5751 0.5751 0.4533 0.3732 0.2829 0.2829 0.1292 0.3154 0.3067 0.2710 0.2069 0.2022 0.2494 0.2355 0.2410 0.1611 0.1662 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08391292 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403619.92571324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76285364 PAW double counting = 61410.93535170 -59789.38773365 entropy T*S EENTRO = -0.00112646 eigenvalues EBANDS = -2523.66745576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39343241 eV energy without entropy = -415.39230595 energy(sigma->0) = -415.39305693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.5223667E-01 (-0.5392361E-03) number of electron 674.0000009 magnetization 0.2442528 augmentation part 200.1983233 magnetization 0.2942274 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.031032 electrons x Angstroem Tr[quadrupol] -14364.261773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.561132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55613E-01 rms(broyden)= 0.55612E-01 rms(prec ) = 0.61398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 24.4289 4.4819 2.7926 2.4105 2.4105 1.8781 1.8781 1.0081 1.0081 0.9041 0.8084 0.8084 0.7316 0.7316 0.5857 0.5857 0.5900 0.5900 0.4559 0.3788 0.2829 0.2829 0.1292 0.3330 0.3115 0.2876 0.2498 0.2432 0.2355 0.2022 0.2069 0.2098 0.1611 0.1686 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21342195 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403606.39530682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69929091 PAW double counting = 61412.25466036 -59790.63910047 entropy T*S EENTRO = -0.00118606 eigenvalues EBANDS = -2537.38392739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44566908 eV energy without entropy = -415.44448302 energy(sigma->0) = -415.44527373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.4350607E-01 (-0.3463340E-03) number of electron 674.0000009 magnetization 0.3147823 augmentation part 200.1940391 magnetization 0.3357884 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.028863 electrons x Angstroem Tr[quadrupol] -14363.976240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.279812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32899E-01 rms(broyden)= 0.32898E-01 rms(prec ) = 0.34506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 24.4055 5.8318 2.4959 2.4959 2.4418 1.9583 1.9583 1.0733 1.0733 0.9411 0.8129 0.8129 0.7316 0.7316 0.7225 0.5826 0.5826 0.5942 0.4977 0.4839 0.3719 0.2829 0.2829 0.1292 0.3144 0.3080 0.2757 0.2495 0.2413 0.2355 0.2069 0.2022 0.1611 0.1662 0.1686 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93210624 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403599.24142868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66353618 PAW double counting = 61412.61808986 -59790.94454373 entropy T*S EENTRO = -0.00106469 eigenvalues EBANDS = -2544.32234876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48917515 eV energy without entropy = -415.48811046 energy(sigma->0) = -415.48882025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11992 total energy-change (2. order) :-0.8317073E-01 (-0.4839995E-03) number of electron 674.0000009 magnetization 0.1866221 augmentation part 200.1880680 magnetization 0.1724300 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.021043 electrons x Angstroem Tr[quadrupol] -14363.756289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.870292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30024E-01 rms(broyden)= 0.30023E-01 rms(prec ) = 0.35349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 24.5006 7.0327 2.7256 2.7256 2.1843 1.9481 1.9481 1.1382 1.1019 1.1019 0.8115 0.8115 0.7317 0.7317 0.7992 0.5848 0.5848 0.6212 0.5274 0.4616 0.2829 0.2829 0.3820 0.1292 0.3540 0.3127 0.3012 0.2692 0.2497 0.2412 0.2355 0.2069 0.2022 0.1611 0.1687 0.1662 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52259784 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.24003542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59437875 PAW double counting = 61411.81962727 -59790.10071906 entropy T*S EENTRO = -0.00128434 eigenvalues EBANDS = -2548.97338935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57234587 eV energy without entropy = -415.57106153 energy(sigma->0) = -415.57191776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12131 total energy-change (2. order) :-0.7702347E-01 (-0.6114014E-03) number of electron 674.0000009 magnetization 0.0592066 augmentation part 200.1855358 magnetization 0.0542203 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.006987 electrons x Angstroem Tr[quadrupol] -14363.624035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.268098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26299E-01 rms(broyden)= 0.26299E-01 rms(prec ) = 0.33362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 24.6027 8.0778 2.8866 2.8866 2.0198 2.0081 2.0081 1.2402 1.2402 0.9639 0.9639 0.8121 0.8121 0.7317 0.7317 0.6965 0.5876 0.5876 0.5266 0.5266 0.4663 0.3747 0.2829 0.2829 0.1292 0.3233 0.3076 0.2900 0.2627 0.2493 0.2409 0.2355 0.2069 0.2022 0.1611 0.1686 0.1664 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92041459 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403590.79961490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51524192 PAW double counting = 61408.70003147 -59786.97844297 entropy T*S EENTRO = -0.00129941 eigenvalues EBANDS = -2551.81217849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64936935 eV energy without entropy = -415.64806994 energy(sigma->0) = -415.64893621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.6239044E-01 (-0.4284703E-03) number of electron 674.0000009 magnetization -0.0002418 augmentation part 200.1853872 magnetization 0.0112197 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006193 electrons x Angstroem Tr[quadrupol] -14363.596703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.219159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17052E-01 rms(broyden)= 0.17051E-01 rms(prec ) = 0.21050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 24.6437 9.1176 3.0403 3.0403 2.1306 2.1306 1.7695 1.7695 1.3139 0.9729 0.9729 0.8098 0.8098 0.7317 0.7317 0.7464 0.5850 0.5850 0.5658 0.5658 0.4406 0.4043 0.2829 0.2829 0.3670 0.1292 0.3149 0.3072 0.2806 0.2069 0.2022 0.2565 0.2494 0.2355 0.2407 0.1611 0.1687 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43315783 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403589.77027553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44701529 PAW double counting = 61406.59889319 -59784.89876998 entropy T*S EENTRO = -0.00132247 eigenvalues EBANDS = -2552.32693655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71175979 eV energy without entropy = -415.71043732 energy(sigma->0) = -415.71131897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12233 total energy-change (2. order) :-0.7378048E-01 (-0.4502548E-03) number of electron 674.0000009 magnetization -0.0080843 augmentation part 200.1851579 magnetization 0.0081567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.022620 electrons x Angstroem Tr[quadrupol] -14363.635953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.800514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E-01 rms(broyden)= 0.10707E-01 rms(prec ) = 0.11466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 24.6841 9.9363 3.1794 3.1794 2.2367 2.2367 1.8356 1.8356 1.3747 1.0205 1.0205 0.7317 0.7317 0.8079 0.8079 0.7444 0.5868 0.5868 0.6078 0.6078 0.4759 0.4759 0.3810 0.2829 0.2829 0.1292 0.3511 0.3154 0.3046 0.2768 0.2069 0.2022 0.2495 0.2504 0.2355 0.2405 0.1611 0.1686 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85178965 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403590.92771606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37359737 PAW double counting = 61405.00274530 -59783.33322236 entropy T*S EENTRO = -0.00138997 eigenvalues EBANDS = -2550.55782263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78554027 eV energy without entropy = -415.78415029 energy(sigma->0) = -415.78507694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.4977363E-01 (-0.1210511E-03) number of electron 674.0000009 magnetization -0.0294670 augmentation part 200.1842186 magnetization -0.0163122 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.034351 electrons x Angstroem Tr[quadrupol] -14363.665521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.113201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78859E-02 rms(broyden)= 0.78854E-02 rms(prec ) = 0.85012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6022 24.7321 10.5510 3.2589 3.2589 2.2715 2.2715 1.8921 1.8921 1.4169 1.0382 1.0382 0.8099 0.8099 0.7317 0.7317 0.7102 0.7102 0.6468 0.5860 0.5860 0.4936 0.4936 0.4273 0.2829 0.2829 0.3685 0.1292 0.3315 0.3106 0.3038 0.2069 0.2022 0.2750 0.2355 0.2404 0.2505 0.2488 0.1611 0.1686 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53908304 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403591.88192139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33065549 PAW double counting = 61403.32747870 -59781.64966372 entropy T*S EENTRO = -0.00136352 eigenvalues EBANDS = -2549.30606093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83531390 eV energy without entropy = -415.83395038 energy(sigma->0) = -415.83485939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.3953740E-01 (-0.4556526E-04) number of electron 674.0000009 magnetization -0.0382444 augmentation part 200.1841076 magnetization -0.0243094 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.041168 electrons x Angstroem Tr[quadrupol] -14363.680519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.211270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52531E-02 rms(broyden)= 0.52528E-02 rms(prec ) = 0.58452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 24.7855 11.2050 3.2891 3.2891 2.4314 2.4314 1.9413 1.9413 1.3460 0.9985 0.9985 0.9746 0.9746 0.7317 0.7317 0.8074 0.8074 0.5856 0.5856 0.6037 0.6037 0.5103 0.4857 0.2829 0.2829 0.3894 0.1292 0.3648 0.3200 0.3058 0.2974 0.2069 0.2022 0.2740 0.2356 0.2404 0.2501 0.2489 0.1611 0.1686 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44099889 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403592.30056502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29588078 PAW double counting = 61402.38075156 -59780.69199192 entropy T*S EENTRO = -0.00131117 eigenvalues EBANDS = -2548.80509286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87485130 eV energy without entropy = -415.87354013 energy(sigma->0) = -415.87441424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10025 total energy-change (2. order) :-0.2880878E-01 (-0.2623339E-04) number of electron 674.0000009 magnetization -0.0261395 augmentation part 200.1842918 magnetization -0.0136894 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.045138 electrons x Angstroem Tr[quadrupol] -14363.690251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -1.193399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44360E-02 rms(broyden)= 0.44357E-02 rms(prec ) = 0.46979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 24.7814 11.5426 3.3401 3.3401 2.6364 2.6364 1.9676 1.9676 1.3202 1.3202 1.0289 1.0289 0.7317 0.7317 0.8073 0.8073 0.8587 0.5864 0.5864 0.6263 0.6263 0.5262 0.4450 0.4450 0.2829 0.2829 0.1292 0.3660 0.3560 0.3136 0.3096 0.2904 0.2069 0.2022 0.2722 0.2355 0.2403 0.2500 0.2485 0.1611 0.1686 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45886024 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403592.57729472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27116928 PAW double counting = 61401.82906621 -59780.12768282 entropy T*S EENTRO = -0.00126879 eigenvalues EBANDS = -2548.56298792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90366008 eV energy without entropy = -415.90239129 energy(sigma->0) = -415.90323715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9281 total energy-change (2. order) :-0.9221792E-02 (-0.1081331E-04) number of electron 674.0000009 magnetization -0.0104319 augmentation part 200.1843692 magnetization -0.0021431 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.048285 electrons x Angstroem Tr[quadrupol] -14363.629299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.573174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29464E-02 rms(broyden)= 0.29461E-02 rms(prec ) = 0.31323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6081 24.7366 11.6987 3.9271 3.0209 2.7807 2.7807 2.0044 2.0044 1.3654 1.3654 1.0367 1.0367 0.7317 0.7317 0.8088 0.8088 0.8734 0.6752 0.6752 0.5862 0.5862 0.5431 0.4956 0.4956 0.2829 0.2829 0.3907 0.3688 0.1292 0.3242 0.3121 0.3029 0.2069 0.2022 0.2773 0.2702 0.2355 0.2404 0.2500 0.2488 0.1611 0.1686 0.1663 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07907595 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403592.96157374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26455717 PAW double counting = 61401.69791870 -59779.99009131 entropy T*S EENTRO = -0.00124043 eigenvalues EBANDS = -2546.80800665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91288187 eV energy without entropy = -415.91164144 energy(sigma->0) = -415.91246839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8255 total energy-change (2. order) :-0.2498698E-02 (-0.4376107E-05) number of electron 674.0000009 magnetization -0.0003399 augmentation part 200.1842831 magnetization 0.0043867 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050874 electrons x Angstroem Tr[quadrupol] -14363.613862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction -3.166504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23540E-02 rms(broyden)= 0.23537E-02 rms(prec ) = 0.27034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 24.8215 11.7418 4.2408 2.3232 2.3232 2.0124 2.0124 1.6720 1.3380 1.3380 0.7880 0.7880 0.8058 0.8058 0.6278 0.6278 0.5431 0.5431 0.5696 0.4612 0.4612 0.3758 0.3758 0.1368 0.3303 0.1611 0.1742 0.1668 0.1660 0.2019 0.2035 0.3093 0.3093 0.2831 0.2758 0.2360 0.2432 0.2529 0.2607 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48573846 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.37946046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26389438 PAW double counting = 61401.82038155 -59780.11130595 entropy T*S EENTRO = -0.00124565 eigenvalues EBANDS = -2545.79986134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91538057 eV energy without entropy = -415.91413491 energy(sigma->0) = -415.91496535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7277 total energy-change (2. order) :-0.5943837E-03 (-0.1815801E-05) number of electron 674.0000009 magnetization -0.0000120 augmentation part 200.1841785 magnetization 0.0025025 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.052028 electrons x Angstroem Tr[quadrupol] -14363.610868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.393588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14015E-02 rms(broyden)= 0.14011E-02 rms(prec ) = 0.16011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 24.8196 11.8577 4.4346 2.4109 2.0100 2.0100 2.0601 2.0601 1.3456 1.3456 1.0565 0.8033 0.8033 0.7019 0.7019 0.6339 0.6339 0.5414 0.5414 0.5482 0.4551 0.3918 0.3790 0.1369 0.3354 0.3298 0.1611 0.1743 0.1668 0.1660 0.2018 0.2035 0.3096 0.2942 0.2822 0.2736 0.2360 0.2430 0.2530 0.2512 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25865146 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.66282859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26364887 PAW double counting = 61402.26615748 -59780.56091812 entropy T*S EENTRO = -0.00125343 eigenvalues EBANDS = -2545.28591107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91597495 eV energy without entropy = -415.91472152 energy(sigma->0) = -415.91555714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) :-0.4586807E-03 (-0.1091848E-05) number of electron 674.0000009 magnetization -0.0028028 augmentation part 200.1841749 magnetization -0.0006117 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.052461 electrons x Angstroem Tr[quadrupol] -14363.609076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.421845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84770E-03 rms(broyden)= 0.84706E-03 rms(prec ) = 0.90826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 24.8251 11.8959 4.4956 2.5247 2.0031 2.0031 2.1150 2.1150 1.3454 1.3454 1.1393 0.7990 0.7990 0.7928 0.7928 0.6172 0.6172 0.5389 0.5389 0.5706 0.4678 0.4678 0.3805 0.3805 0.1376 0.3333 0.1611 0.1740 0.1669 0.1660 0.2016 0.2028 0.3197 0.3107 0.2916 0.2822 0.2725 0.2360 0.2514 0.2514 0.2422 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23039239 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.74441584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26308899 PAW double counting = 61402.37529295 -59780.67054482 entropy T*S EENTRO = -0.00125845 eigenvalues EBANDS = -2545.17546729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91643363 eV energy without entropy = -415.91517518 energy(sigma->0) = -415.91601415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5391 total energy-change (2. order) :-0.2484251E-03 (-0.3898905E-06) number of electron 674.0000009 magnetization -0.0037969 augmentation part 200.1842281 magnetization -0.0012002 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.052434 electrons x Angstroem Tr[quadrupol] -14363.613934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -3.263604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71496E-03 rms(broyden)= 0.71424E-03 rms(prec ) = 0.80668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6110 24.8263 11.9245 4.6417 2.6526 2.2218 2.2218 2.0106 2.0106 1.3532 1.3532 1.3172 1.0494 0.8030 0.8030 0.7608 0.6347 0.6347 0.6151 0.5303 0.5303 0.5439 0.4662 0.1378 0.3980 0.3793 0.3596 0.3325 0.1611 0.1740 0.1669 0.1660 0.2015 0.2027 0.3121 0.3096 0.2869 0.2812 0.2719 0.2359 0.2428 0.2442 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38863345 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.76184957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26270532 PAW double counting = 61402.43400204 -59780.72973775 entropy T*S EENTRO = -0.00126145 eigenvalues EBANDS = -2545.31565253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91668206 eV energy without entropy = -415.91542060 energy(sigma->0) = -415.91626157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4886 total energy-change (2. order) :-0.2149018E-03 (-0.3268573E-06) number of electron 674.0000009 magnetization -0.0031754 augmentation part 200.1842379 magnetization -0.0006409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052533 electrons x Angstroem Tr[quadrupol] -14363.617472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.113026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54647E-03 rms(broyden)= 0.54555E-03 rms(prec ) = 0.57991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 24.8265 11.9513 4.7198 2.7483 2.2585 2.2585 2.0162 2.0162 1.5075 1.3583 1.3583 1.0828 0.7974 0.7974 0.7952 0.6437 0.6437 0.6526 0.5949 0.5267 0.5267 0.5076 0.4653 0.3877 0.3877 0.1381 0.3518 0.3321 0.1611 0.1743 0.1669 0.1660 0.2015 0.2027 0.3143 0.3099 0.2863 0.2813 0.2720 0.2359 0.2424 0.2446 0.2511 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53921136 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.81559743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26278718 PAW double counting = 61402.49236391 -59780.78827160 entropy T*S EENTRO = -0.00126072 eigenvalues EBANDS = -2545.41260809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91689696 eV energy without entropy = -415.91563624 energy(sigma->0) = -415.91647672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4168 total energy-change (2. order) :-0.1554485E-03 (-0.1715274E-06) number of electron 674.0000009 magnetization -0.0028939 augmentation part 200.1842194 magnetization -0.0007492 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052655 electrons x Angstroem Tr[quadrupol] -14363.613734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.120299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50816E-03 rms(broyden)= 0.50717E-03 rms(prec ) = 0.55513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 19.6677 11.7790 4.2690 2.3066 2.3066 1.7063 1.5035 1.5035 1.4487 1.0593 1.0593 0.8393 0.6873 0.6873 0.7324 0.7324 0.6261 0.6261 0.5279 0.1012 0.4388 0.3990 0.3772 0.3662 0.1611 0.1725 0.1660 0.1666 0.2024 0.3379 0.3205 0.3102 0.3009 0.2808 0.2723 0.2334 0.2376 0.2441 0.2504 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53193834 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.84063608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26292316 PAW double counting = 61402.54181788 -59780.83775860 entropy T*S EENTRO = -0.00125844 eigenvalues EBANDS = -2545.38055711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91705241 eV energy without entropy = -415.91579397 energy(sigma->0) = -415.91663293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.1518370E-03 (-0.1346783E-06) number of electron 674.0000009 magnetization -0.0016092 augmentation part 200.1841781 magnetization 0.0002669 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052714 electrons x Angstroem Tr[quadrupol] -14363.610646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.123764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38606E-03 rms(broyden)= 0.38477E-03 rms(prec ) = 0.40752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 19.6741 11.7799 4.3134 2.8268 2.2689 1.8141 1.5350 1.5350 1.4847 1.2042 0.9603 0.9603 0.6632 0.6632 0.7255 0.7255 0.6590 0.6092 0.6092 0.5315 0.1015 0.3985 0.3997 0.3682 0.3625 0.1611 0.1725 0.1661 0.1666 0.2024 0.3290 0.3167 0.3086 0.3006 0.2805 0.2723 0.2333 0.2376 0.2509 0.2494 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52847321 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.89355850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26294424 PAW double counting = 61402.63607743 -59780.93309348 entropy T*S EENTRO = -0.00126126 eigenvalues EBANDS = -2545.32326432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91720424 eV energy without entropy = -415.91594298 energy(sigma->0) = -415.91678382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.1110905E-03 (-0.1066794E-06) number of electron 674.0000009 magnetization -0.0008377 augmentation part 200.1841449 magnetization 0.0005636 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052749 electrons x Angstroem Tr[quadrupol] -14363.607780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.125859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30007E-03 rms(broyden)= 0.29840E-03 rms(prec ) = 0.31362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 19.7029 11.7800 4.3269 3.1803 2.2246 1.8806 1.5305 1.5305 1.4860 1.1832 0.9930 0.9930 0.7634 0.7634 0.6427 0.6427 0.7319 0.6242 0.6242 0.5309 0.0974 0.4388 0.3983 0.3770 0.3666 0.1611 0.1721 0.1660 0.1666 0.2024 0.3408 0.3228 0.3083 0.3083 0.2875 0.2816 0.2727 0.2329 0.2377 0.2523 0.2495 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52637791 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.93689867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26305859 PAW double counting = 61402.66669356 -59780.96402634 entropy T*S EENTRO = -0.00126159 eigenvalues EBANDS = -2545.27773724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91731533 eV energy without entropy = -415.91605375 energy(sigma->0) = -415.91689480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.1047561E-03 (-0.5570856E-07) number of electron 674.0000009 magnetization -0.0013437 augmentation part 200.1841233 magnetization -0.0002868 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052775 electrons x Angstroem Tr[quadrupol] -14363.605031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -3.127408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22461E-03 rms(broyden)= 0.22238E-03 rms(prec ) = 0.23581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 19.7114 11.7728 4.3858 3.6370 2.1340 2.0141 1.5492 1.5492 1.4737 1.3663 1.3663 0.9397 0.9397 0.6428 0.6428 0.6937 0.6937 0.6470 0.6232 0.6232 0.5325 0.0948 0.3997 0.3997 0.3753 0.3659 0.1611 0.1718 0.1660 0.1666 0.2024 0.3386 0.3233 0.3094 0.3024 0.2813 0.2727 0.2653 0.2331 0.2376 0.2522 0.2441 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52482851 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.96820873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26310578 PAW double counting = 61402.65862233 -59780.95606006 entropy T*S EENTRO = -0.00126171 eigenvalues EBANDS = -2545.24492466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91742009 eV energy without entropy = -415.91615838 energy(sigma->0) = -415.91699952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.1436402E-03 (-0.7618265E-07) number of electron 674.0000009 magnetization -0.0017614 augmentation part 200.1841290 magnetization -0.0007820 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.051893 electrons x Angstroem Tr[quadrupol] -14363.703747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -1.062340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81682E-03 rms(broyden)= 0.81619E-03 rms(prec ) = 0.11746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 19.7614 11.7660 4.3663 3.7575 2.1422 2.0074 1.5837 1.5837 1.6066 1.3869 1.3869 0.9554 0.9554 0.6288 0.6288 0.6848 0.6848 0.6487 0.6487 0.5853 0.5853 0.0307 0.5464 0.4030 0.3915 0.3725 0.3660 0.1611 0.1692 0.1660 0.1665 0.2022 0.3382 0.3226 0.3093 0.3029 0.2813 0.2727 0.2625 0.2330 0.2368 0.2516 0.2442 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58989964 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.99490435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26306671 PAW double counting = 61402.60344211 -59780.90082442 entropy T*S EENTRO = -0.00125870 eigenvalues EBANDS = -2547.28346316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91756373 eV energy without entropy = -415.91630503 energy(sigma->0) = -415.91714416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.4008537E-04 (-0.1124404E-07) number of electron 674.0000009 magnetization -0.0017493 augmentation part 200.1841397 magnetization -0.0007343 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.051770 electrons x Angstroem Tr[quadrupol] -14363.749854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -0.133055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57921E-03 rms(broyden)= 0.57835E-03 rms(prec ) = 0.82755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 16.7498 11.7419 4.5699 3.8841 2.2670 2.0446 1.7446 1.1903 1.1903 1.3094 1.1432 0.8295 0.8295 0.7169 0.7169 0.6652 0.6070 0.6070 0.0368 0.5342 0.4593 0.4189 0.4037 0.3884 0.3736 0.1611 0.1695 0.1662 0.1662 0.3357 0.3185 0.3047 0.2845 0.2321 0.2716 0.2688 0.2600 0.2388 0.2495 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51918470 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403593.99710648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26303039 PAW double counting = 61402.56751202 -59780.86482369 entropy T*S EENTRO = -0.00125881 eigenvalues EBANDS = -2548.21062038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91760382 eV energy without entropy = -415.91634500 energy(sigma->0) = -415.91718421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2874 total energy-change (2. order) :-0.6569419E-04 (-0.2991961E-07) number of electron 674.0000009 magnetization -0.0017362 augmentation part 200.1841292 magnetization -0.0008579 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.052305 electrons x Angstroem Tr[quadrupol] -14363.764783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 0.177685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37230E-03 rms(broyden)= 0.37089E-03 rms(prec ) = 0.50831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 16.8405 11.7375 5.4089 3.8903 2.2773 2.0449 1.7546 1.3279 1.3279 1.1426 1.1426 1.0491 0.7512 0.7512 0.7912 0.7256 0.0172 0.6214 0.6214 0.5194 0.5194 0.4338 0.4106 0.3926 0.3926 0.1611 0.1693 0.1663 0.1660 0.3608 0.3340 0.3172 0.3033 0.2320 0.2828 0.2715 0.2686 0.2386 0.2544 0.2439 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82992348 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.00146964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26297550 PAW double counting = 61402.53631047 -59780.83356716 entropy T*S EENTRO = -0.00126136 eigenvalues EBANDS = -2548.51705924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91766951 eV energy without entropy = -415.91640815 energy(sigma->0) = -415.91724905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.6655285E-04 (-0.4854142E-07) number of electron 674.0000009 magnetization -0.0013559 augmentation part 200.1841141 magnetization -0.0006182 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.052757 electrons x Angstroem Tr[quadrupol] -14363.756084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.021813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52313E-03 rms(broyden)= 0.52217E-03 rms(prec ) = 0.76039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 16.8581 11.7603 5.7779 3.8907 2.4651 2.1360 1.8081 1.6590 1.3583 1.0722 1.0722 1.0763 0.7603 0.7603 0.8105 0.7429 0.0170 0.6439 0.6439 0.5269 0.5269 0.4394 0.4197 0.4131 0.4131 0.3764 0.1611 0.1693 0.1659 0.1664 0.3412 0.3278 0.3160 0.3034 0.2310 0.2829 0.2716 0.2680 0.2381 0.2435 0.2541 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67405001 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.02016373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26298077 PAW double counting = 61402.54030953 -59780.83762136 entropy T*S EENTRO = -0.00126266 eigenvalues EBANDS = -2548.34250705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91773606 eV energy without entropy = -415.91647340 energy(sigma->0) = -415.91731517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2764 total energy-change (2. order) :-0.3173683E-04 (-0.2121721E-07) number of electron 674.0000009 magnetization -0.0009815 augmentation part 200.1840976 magnetization -0.0004040 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.052972 electrons x Angstroem Tr[quadrupol] -14363.747968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -0.136147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50550E-03 rms(broyden)= 0.50451E-03 rms(prec ) = 0.73508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 16.8960 11.7689 6.5213 3.8988 2.4519 2.1475 1.9934 1.6562 1.3606 1.0609 1.0609 1.0799 0.9193 0.7621 0.7621 0.7198 0.7198 0.6047 0.6047 0.0166 0.5694 0.5066 0.4340 0.4115 0.3919 0.3862 0.3492 0.1611 0.1695 0.1659 0.1664 0.2047 0.3303 0.3160 0.3046 0.2345 0.2838 0.2730 0.2730 0.2439 0.2537 0.2537 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51608941 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.03470335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26302557 PAW double counting = 61402.53744351 -59780.83475029 entropy T*S EENTRO = -0.00126282 eigenvalues EBANDS = -2548.17008827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91776780 eV energy without entropy = -415.91650498 energy(sigma->0) = -415.91734686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) :-0.2154308E-04 (-0.1264408E-07) number of electron 674.0000009 magnetization -0.0007073 augmentation part 200.1840913 magnetization -0.0002626 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.053073 electrons x Angstroem Tr[quadrupol] -14363.739593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -0.294756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40718E-03 rms(broyden)= 0.40596E-03 rms(prec ) = 0.58929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 16.8834 11.7631 7.5976 3.9070 2.7908 2.2258 2.0215 1.6856 1.3662 1.3662 1.0891 1.0891 0.9976 0.7234 0.7234 0.8020 0.7384 0.0164 0.6437 0.6437 0.5564 0.5564 0.4437 0.4108 0.3989 0.3989 0.3777 0.1864 0.1611 0.1695 0.1660 0.1663 0.3480 0.3307 0.3171 0.3037 0.2836 0.2721 0.2721 0.2353 0.2430 0.2560 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35747969 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.04285728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26307487 PAW double counting = 61402.54074518 -59780.83802084 entropy T*S EENTRO = -0.00126273 eigenvalues EBANDS = -2548.00342667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91778934 eV energy without entropy = -415.91652661 energy(sigma->0) = -415.91736843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2713 total energy-change (2. order) :-0.3196590E-04 (-0.2044113E-07) number of electron 674.0000009 magnetization 0.0004055 augmentation part 200.1840824 magnetization 0.0007091 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.053219 electrons x Angstroem Tr[quadrupol] -14363.722996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -0.613137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22795E-03 rms(broyden)= 0.22575E-03 rms(prec ) = 0.32157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 11.8489 8.7871 3.9116 3.0750 2.3749 2.1303 1.6666 1.5318 1.4045 1.1344 1.1344 0.8914 0.8102 0.8102 0.7327 0.6819 0.0117 0.6071 0.5150 0.5150 0.5224 0.4499 0.4084 0.1794 0.1691 0.1661 0.1661 0.2137 0.3793 0.3659 0.3441 0.3279 0.3139 0.3021 0.2824 0.2718 0.2447 0.2493 0.2493 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03909850 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.05238080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26311330 PAW double counting = 61402.53964890 -59780.83695797 entropy T*S EENTRO = -0.00126235 eigenvalues EBANDS = -2547.67555932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91782131 eV energy without entropy = -415.91655896 energy(sigma->0) = -415.91740052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2501 total energy-change (2. order) :-0.1781496E-04 (-0.1043999E-07) number of electron 674.0000009 magnetization 0.0002586 augmentation part 200.1840647 magnetization 0.0002659 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.053292 electrons x Angstroem Tr[quadrupol] -14363.706495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -0.931980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81225E-04 rms(broyden)= 0.74821E-04 rms(prec ) = 0.10333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 11.8490 9.2732 3.9802 3.2775 2.3825 2.1829 1.6497 1.6497 1.4053 1.1443 1.1443 0.8456 0.8456 0.8884 0.7369 0.6826 0.0122 0.5987 0.5987 0.5203 0.5203 0.4748 0.4247 0.4059 0.1808 0.1691 0.1662 0.1662 0.3798 0.3583 0.2127 0.3296 0.3208 0.3109 0.3020 0.2824 0.2718 0.2444 0.2493 0.2493 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72025509 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.06253528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26318191 PAW double counting = 61402.55282193 -59780.85020563 entropy T*S EENTRO = -0.00126285 eigenvalues EBANDS = -2547.34657273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91783912 eV energy without entropy = -415.91657627 energy(sigma->0) = -415.91741817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.1159306E-04 (-0.1367770E-07) number of electron 674.0000009 magnetization 0.0001409 augmentation part 200.1840646 magnetization 0.0001544 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.053334 electrons x Angstroem Tr[quadrupol] -14363.698162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.091836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50260E-04 rms(broyden)= 0.39098E-04 rms(prec ) = 0.47357E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 11.8556 9.5364 4.0079 3.3016 2.3871 2.1866 1.6919 1.6919 1.4449 1.1212 1.1212 0.9551 0.9551 0.8221 0.8221 0.7216 0.7148 0.0118 0.6044 0.5445 0.5445 0.5071 0.4272 0.4125 0.1661 0.1661 0.1688 0.1779 0.2033 0.3822 0.3583 0.3295 0.3222 0.3096 0.3096 0.2842 0.2813 0.2704 0.2541 0.2440 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56039945 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.05867387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26316401 PAW double counting = 61402.55279319 -59780.85018613 entropy T*S EENTRO = -0.00126251 eigenvalues EBANDS = -2547.19056329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91785072 eV energy without entropy = -415.91658821 energy(sigma->0) = -415.91742988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2290 total energy-change (2. order) :-0.5081551E-05 (-0.6101284E-08) number of electron 674.0000009 magnetization 0.0001409 augmentation part 200.1840646 magnetization 0.0001544 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.053350 electrons x Angstroem Tr[quadrupol] -14363.689935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.251337 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40089798 Ewald energy TEWEN = 353694.85584512 -Hartree energ DENC = -403594.05412802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26313947 PAW double counting = 61402.55578416 -59780.85319856 entropy T*S EENTRO = -0.00126253 eigenvalues EBANDS = -2547.03556673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91785580 eV energy without entropy = -415.91659326 energy(sigma->0) = -415.91743495 -------------------------------------------------------------------------------------------------------- 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 -73.8866 2 -73.8779 3 -73.8794 4 -73.8892 5 -73.8863 6 -73.8893 7 -73.8840 8 -73.8894 9 -73.8963 10 -73.8772 11 -73.8880 12 -73.8753 13 -73.8922 14 -73.8869 15 -73.8913 16 -73.8806 17 -74.4004 18 -74.4143 19 -74.3944 20 -74.4012 21 -74.3983 22 -74.4096 23 -74.3965 24 -74.4138 25 -74.4014 26 -74.3988 27 -74.4044 28 -74.3998 29 -74.4124 30 -74.4078 31 -74.4077 32 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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) -37.72727 E6 (eV) : -19.9499 E8 (eV) : -17.7774 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389197.08615388620.52457************ -354.12234 -203.68317 -25.03781 Hartree399439.70804399005.73449************ -249.92138 -182.38006 26.86328 E(xc) -2990.49986 -2990.85447 -3008.97498 -0.43653 -0.19072 -0.26382 Local ************************806815.96021 585.94585 385.12983 -12.52154 n-local 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of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.655E+00 0.862E-02 0.287E+04 0.642E+00 0.182E-01 -.287E+04 0.146E-01 -.290E-01 -.103E+01 0.887E-04 -.140E-04 0.308E-03 0.328E+00 -.718E+00 0.287E+04 -.316E+00 0.714E+00 -.287E+04 -.115E-01 0.531E-02 -.995E+00 -.117E-03 0.121E-03 0.435E-03 -.634E-01 -.829E+00 0.287E+04 0.900E-01 0.838E+00 -.287E+04 -.254E-01 -.906E-02 -.103E+01 -.209E-03 0.832E-04 0.478E-03 0.114E+01 -.184E+01 0.287E+04 -.113E+01 0.184E+01 -.287E+04 -.537E-02 -.525E-02 -.102E+01 -.134E-04 -.289E-04 0.498E-03 0.995E+00 0.157E+01 0.287E+04 -.101E+01 -.155E+01 -.287E+04 0.108E-01 -.234E-01 -.104E+01 0.189E-03 -.585E-04 0.306E-03 0.624E+00 0.131E+01 0.287E+04 -.615E+00 -.129E+01 -.287E+04 -.913E-02 -.245E-01 -.108E+01 0.156E-03 -.359E-04 0.342E-03 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-.150E+02 -.142E-03 -.142E-03 -.519E-03 ----------------------------------------------------------------------------------------------- -.759E+02 -.442E+02 0.110E+02 -.171E-12 -.853E-13 -.159E-10 0.759E+02 0.442E+02 -.111E+02 -.254E-03 -.475E-03 0.642E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00183 6.36565 0.01930 0.001314 -0.002175 -0.006575 9.61865 8.76656 0.01674 -0.000148 0.000968 -0.005608 8.23222 6.36660 0.01826 0.001039 -0.000482 -0.006867 6.84446 8.76687 0.02620 0.002917 -0.001636 -0.003501 12.38716 3.96440 0.02043 0.001013 -0.000064 -0.004197 11.00368 1.56235 0.03068 0.000459 0.000911 -0.003027 9.61770 3.96429 0.02145 0.001205 -0.000405 -0.005664 2.68837 1.56535 0.01975 0.002813 -0.004611 -0.004893 15.16034 8.76627 0.03183 0.002994 -0.000036 -0.002277 13.77223 6.36730 0.01663 0.002735 -0.001609 -0.002901 12.38733 8.76600 0.02381 0.002585 -0.000343 -0.000357 5.45915 6.36624 0.01580 0.003159 0.000464 -0.004529 8.23089 1.56272 0.02638 0.002259 0.000332 -0.003424 6.84660 3.96380 0.01983 0.001908 -0.000426 -0.008153 5.45991 1.56300 0.02445 0.000203 -0.001850 -0.010963 4.07327 3.96417 0.01470 0.001713 0.000409 -0.008343 12.38766 7.16066 2.31669 0.000697 0.000355 -0.007077 11.00297 4.75727 2.31617 -0.005110 0.003184 0.002895 9.61770 7.16393 2.31333 0.001223 0.000925 -0.012479 13.77415 4.75996 2.30711 0.002863 0.000433 -0.005438 11.00310 9.56083 2.32299 -0.001441 0.001692 -0.007134 4.07575 2.36094 2.31605 -0.001704 -0.002209 -0.008592 8.23378 9.56516 2.31397 -0.000423 -0.007779 0.005829 12.39239 2.35759 2.32164 -0.000020 -0.003277 -0.012967 8.23107 4.76052 2.31189 -0.001911 0.002559 -0.007602 6.84354 7.16087 2.31452 0.000492 -0.003368 -0.004685 5.45846 4.75937 2.30634 0.001633 0.001639 -0.007242 15.16056 7.15871 2.31729 0.002457 0.000884 -0.001914 9.61891 2.35581 2.32142 -0.000268 0.001104 -0.000726 13.77352 9.56023 2.32631 0.001502 0.000509 -0.003257 6.84524 2.35881 2.32002 -0.002061 -0.002019 -0.015066 16.54711 9.55413 2.33488 0.000878 -0.001386 -0.005058 5.46045 3.15180 4.56905 -0.008220 -0.005575 -0.028089 4.06914 5.55270 4.55464 -0.003153 -0.001039 -0.004681 2.68263 3.15199 4.57147 -0.008561 -0.002271 -0.016873 12.38345 5.55042 4.56659 -0.001907 0.000947 -0.009956 6.84626 0.75615 4.58490 0.002896 -0.000405 -0.010118 11.00195 7.95636 4.57874 0.002445 -0.002755 -0.009632 4.07216 0.75735 4.57992 -0.000714 -0.000593 -0.011180 13.77325 7.96099 4.57656 0.000615 0.000045 -0.006079 9.61940 5.55288 4.56612 -0.001087 -0.003869 -0.007545 8.23877 3.15140 4.57016 0.000244 -0.000591 -0.007179 6.84438 5.55475 4.55885 -0.011123 -0.003036 -0.009147 11.00283 3.14756 4.57894 -0.001141 0.001603 -0.009139 8.23067 7.96734 4.56381 0.000554 -0.001295 -0.016698 1.29921 0.75361 4.58446 -0.004841 -0.000075 -0.008458 5.45887 7.94772 4.59309 -0.003234 -0.001789 -0.000872 9.61795 0.75188 4.58944 -0.000237 0.000551 -0.009569 6.84786 3.93533 6.84101 0.011229 -0.011974 0.009960 5.45647 1.54398 6.88163 -0.006574 -0.011985 -0.014460 4.05327 3.93441 6.83557 -0.004039 -0.007419 -0.010620 8.23026 1.54772 6.88724 0.001348 0.002315 0.015221 5.45276 6.34354 6.85618 -0.005043 -0.012681 0.022316 15.15296 8.75328 6.89049 -0.003612 0.000232 -0.010020 13.75202 6.35753 6.84057 -0.007836 -0.004998 -0.006550 12.38320 8.75517 6.88380 -0.003405 -0.001980 -0.010933 2.67927 1.54355 6.88145 -0.002625 -0.004040 -0.015394 12.37679 3.94870 6.87441 -0.000014 -0.001552 -0.012080 10.99736 1.54870 6.88871 0.003956 0.000750 -0.017755 9.61976 3.94776 6.87705 -0.049631 -0.003082 0.107114 9.61469 8.75403 6.87699 0.008251 0.008167 -0.006638 8.24311 6.36609 6.82949 -0.014911 0.011524 -0.061700 6.84641 8.75364 6.88226 -0.009895 0.003228 -0.006891 10.99921 6.35244 6.87451 0.001679 -0.001217 -0.003254 8.36669 3.60910 9.56436 0.203152 -1.404668 3.150050 8.24539 5.35435 8.84080 2.152546 0.520457 -1.197021 5.53236 4.88791 9.60932 0.187941 0.028445 0.080420 4.70218 6.19236 9.59109 -0.095387 0.132819 0.148519 7.64408 5.23982 9.57014 -2.098112 -0.564793 2.431775 4.73647 5.29792 9.21116 -0.141332 0.077152 -0.052481 8.50135 3.26885 10.75178 -0.048889 0.581261 -3.450318 6.39546 4.40451 11.49894 -0.054583 -0.151457 0.328464 7.81851 4.58637 11.29517 -0.013725 0.852949 -1.080714 ----------------------------------------------------------------------------------- total drift: -0.000431 0.000033 0.001746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6451282061 eV energy without entropy= -453.6438656714 energy(sigma->0) = -453.64470736 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 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 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.373 0.215 7.215 7.804 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.202 7.793 53 0.361 0.215 7.205 7.782 54 0.374 0.213 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.381 0.224 7.215 7.819 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 0.835 0.378 0.185 1.398 66 1.202 0.755 0.377 2.334 67 1.157 0.648 0.352 2.158 68 1.181 0.632 0.355 2.167 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.154 0.621 0.000 0.774 72 0.154 0.626 0.000 0.780 73 0.526 0.671 0.095 1.292 -------------------------------------------------- tot 29.19 21.21 462.21 512.62 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5535.450 User time (sec): 4370.908 System time (sec): 1164.541 Elapsed time (sec): 5537.912 Maximum memory used (kb): 218328. Average memory used (kb): N/A Minor page faults: 151046 Major page faults: 0 Voluntary context switches: 3340