vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 19:31:12 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 11 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 10 2.77 1 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.80 7 0.661 0.413 0.001- 14 2.77 5 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.78 12 2.78 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.78 27 2.79 26 2.79 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 12 2.77 3 2.77 16 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 40 2.77 21 2.77 38 2.77 36 2.77 28 2.77 30 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.744 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 29 2.77 24 2.77 19 2.77 17 2.77 44 2.78 7 2.79 5 2.79 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 38 2.77 21 2.77 18 2.77 23 2.77 26 2.77 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 30 2.77 17 2.77 23 2.77 19 2.77 22 2.77 37 2.77 38 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77 20 2.77 15 2.80 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.75 21 2.77 24 2.77 22 2.77 39 2.77 19 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 20 2.77 23 2.77 46 2.77 18 2.77 29 2.77 22 2.77 32 2.77 6 2.79 8 2.80 5 2.80 25 0.495 0.495 0.080- 43 2.74 41 2.76 18 2.77 29 2.77 42 2.77 31 2.77 27 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 47 2.77 27 2.77 19 2.77 25 2.78 23 2.78 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.77 31 2.77 33 2.77 20 2.77 26 2.77 28 2.77 25 2.77 14 2.79 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 26 2.77 17 2.77 47 2.77 27 2.77 30 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 31 2.77 30 2.77 18 2.77 32 2.77 24 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 32 2.77 48 2.77 17 2.77 28 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 22 2.77 25 2.77 21 2.77 27 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 49 2.74 22 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 43 2.78 51 2.79 42 2.79 50 2.83 34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78 47 2.78 43 2.78 51 2.80 55 2.80 35 0.078 0.328 0.158- 24 2.75 51 2.76 44 2.76 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 55 2.77 38 2.77 44 2.77 34 2.77 35 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 42 2.77 39 2.77 21 2.77 38 2.77 31 2.77 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 17 2.77 41 2.77 36 2.77 40 2.77 21 2.77 37 2.77 45 2.77 39 2.77 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 22 2.77 37 2.77 46 2.77 35 2.77 23 2.77 38 2.77 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.158- 30 2.76 37 2.76 48 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.77 38 2.77 42 2.78 43 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 49 2.75 48 2.76 31 2.76 44 2.77 25 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.81 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 41 2.78 47 2.78 49 2.78 53 2.78 34 2.78 33 2.78 45 2.79 42 2.79 62 2.80 44 0.829 0.328 0.158- 35 2.76 24 2.76 46 2.76 29 2.76 60 2.76 42 2.77 48 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 39 2.75 46 2.75 62 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 26 2.77 40 2.77 28 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80 62 2.83 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.80 39 2.80 33 2.83 51 0.160 0.411 0.235- 58 2.75 35 2.76 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.81 53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.77 68 2.78 43 2.78 34 2.78 49 2.79 55 2.80 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.80 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.411 0.236- 58 2.74 59 2.76 44 2.76 64 2.77 42 2.78 52 2.79 41 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.235- 66 2.17 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.80 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.536 0.418 0.332- 69 1.06 71 1.44 66 1.71 73 1.87 66 0.462 0.570 0.302- 69 0.99 65 1.71 62 2.17 67 0.251 0.499 0.328- 70 0.99 68 1.58 68 0.107 0.640 0.327- 70 0.98 67 1.58 53 2.78 69 0.444 0.501 0.318- 66 0.99 65 1.06 70 0.153 0.541 0.318- 68 0.98 67 0.99 71 0.586 0.342 0.375- 65 1.44 72 0.348 0.458 0.401- 73 0.468 0.478 0.392- 65 1.87 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660718350 0.662995320 0.000861630 0.411017250 0.912956410 0.000667530 0.411010960 0.663122370 0.000935090 0.160843630 0.912966710 0.000997440 0.910752350 0.412996500 0.000962370 0.911131660 0.162775850 0.001249420 0.660927460 0.412987150 0.000991660 0.161026740 0.163074500 0.000910160 0.910834090 0.913029620 0.001154390 0.910559700 0.663106030 0.000756070 0.660754620 0.912982920 0.000859760 0.160983190 0.663027030 0.000801010 0.660923700 0.162858880 0.001075110 0.411215610 0.412772880 0.000963960 0.410941940 0.162770340 0.000963460 0.160962160 0.412762560 0.000800290 0.744246220 0.745953590 0.079823040 0.744499220 0.495691770 0.079917120 0.494669380 0.745983900 0.079867850 0.994329440 0.495799900 0.079630340 0.494633140 0.995834770 0.079980750 0.244902100 0.245886010 0.080008300 0.244683700 0.996137460 0.079678980 0.994719450 0.245819170 0.080082220 0.494895300 0.495494010 0.079847730 0.244479630 0.745809440 0.079762500 0.244569070 0.495609360 0.079445590 0.994407470 0.745815870 0.079775000 0.744601770 0.245677650 0.080090600 0.744254920 0.996042730 0.080120180 0.494797830 0.245709010 0.080058260 0.994534090 0.995656630 0.080347240 0.328224950 0.328021200 0.157166580 0.077523360 0.578609690 0.156608780 0.077569110 0.328276260 0.157524450 0.827591730 0.578405580 0.157417640 0.577949390 0.078726800 0.157934750 0.578078350 0.828712210 0.157735610 0.328029890 0.078785590 0.157747080 0.827563710 0.829583120 0.157521180 0.578889890 0.578398430 0.157280140 0.579764670 0.327653800 0.157388300 0.328232290 0.578995160 0.156466920 0.829231050 0.327615170 0.157650890 0.327010590 0.830976150 0.156929940 0.078051460 0.078804220 0.157902600 0.077770690 0.829332480 0.157687330 0.828411450 0.078538200 0.158064470 0.411748550 0.410275690 0.234096550 0.411850670 0.160399610 0.237234680 0.159727630 0.410543070 0.235242680 0.662238330 0.160644020 0.236908870 0.161073790 0.662839240 0.234593040 0.911090740 0.911782330 0.237305520 0.909012510 0.662736570 0.235459430 0.661070630 0.911789200 0.237119010 0.161314920 0.160953200 0.237070130 0.911086550 0.411522250 0.237062410 0.911746770 0.161150750 0.237359300 0.663975090 0.410991690 0.235584880 0.411465660 0.912723790 0.237016080 0.411813280 0.665725740 0.234521360 0.161231550 0.912758320 0.237163680 0.661610830 0.661831690 0.237168200 0.536033640 0.417717950 0.332455640 0.461952360 0.570118190 0.302129740 0.250840750 0.499465530 0.327962580 0.107246790 0.639900470 0.326530250 0.444468520 0.500632570 0.317778460 0.153247650 0.541462640 0.317635130 0.586290320 0.342300270 0.374842610 0.348331210 0.458149000 0.401167940 0.467976750 0.478365260 0.391961470 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66071835 0.66299532 0.00086163 0.41101725 0.91295641 0.00066753 0.41101096 0.66312237 0.00093509 0.16084363 0.91296671 0.00099744 0.91075235 0.41299650 0.00096237 0.91113166 0.16277585 0.00124942 0.66092746 0.41298715 0.00099166 0.16102674 0.16307450 0.00091016 0.91083409 0.91302962 0.00115439 0.91055970 0.66310603 0.00075607 0.66075462 0.91298292 0.00085976 0.16098319 0.66302703 0.00080101 0.66092370 0.16285888 0.00107511 0.41121561 0.41277288 0.00096396 0.41094194 0.16277034 0.00096346 0.16096216 0.41276256 0.00080029 0.74424622 0.74595359 0.07982304 0.74449922 0.49569177 0.07991712 0.49466938 0.74598390 0.07986785 0.99432944 0.49579990 0.07963034 0.49463314 0.99583477 0.07998075 0.24490210 0.24588601 0.08000830 0.24468370 0.99613746 0.07967898 0.99471945 0.24581917 0.08008222 0.49489530 0.49549401 0.07984773 0.24447963 0.74580944 0.07976250 0.24456907 0.49560936 0.07944559 0.99440747 0.74581587 0.07977500 0.74460177 0.24567765 0.08009060 0.74425492 0.99604273 0.08012018 0.49479783 0.24570901 0.08005826 0.99453409 0.99565663 0.08034724 0.32822495 0.32802120 0.15716658 0.07752336 0.57860969 0.15660878 0.07756911 0.32827626 0.15752445 0.82759173 0.57840558 0.15741764 0.57794939 0.07872680 0.15793475 0.57807835 0.82871221 0.15773561 0.32802989 0.07878559 0.15774708 0.82756371 0.82958312 0.15752118 0.57888989 0.57839843 0.15728014 0.57976467 0.32765380 0.15738830 0.32823229 0.57899516 0.15646692 0.82923105 0.32761517 0.15765089 0.32701059 0.83097615 0.15692994 0.07805146 0.07880422 0.15790260 0.07777069 0.82933248 0.15768733 0.82841145 0.07853820 0.15806447 0.41174855 0.41027569 0.23409655 0.41185067 0.16039961 0.23723468 0.15972763 0.41054307 0.23524268 0.66223833 0.16064402 0.23690887 0.16107379 0.66283924 0.23459304 0.91109074 0.91178233 0.23730552 0.90901251 0.66273657 0.23545943 0.66107063 0.91178920 0.23711901 0.16131492 0.16095320 0.23707013 0.91108655 0.41152225 0.23706241 0.91174677 0.16115075 0.23735930 0.66397509 0.41099169 0.23558488 0.41146566 0.91272379 0.23701608 0.41181328 0.66572574 0.23452136 0.16123155 0.91275832 0.23716368 0.66161083 0.66183169 0.23716820 0.53603364 0.41771795 0.33245564 0.46195236 0.57011819 0.30212974 0.25084075 0.49946553 0.32796258 0.10724679 0.63990047 0.32653025 0.44446852 0.50063257 0.31777846 0.15324765 0.54146264 0.31763513 0.58629032 0.34230027 0.37484261 0.34833121 0.45814900 0.40116794 0.46797675 0.47836526 0.39196147 position of ions in cartesian coordinates (Angst): 11.00059858 6.36577372 0.02503243 9.61783429 8.76578424 0.01939336 8.23282224 6.36699360 0.02716662 6.84424171 8.76588313 0.02897804 12.38684453 3.96540094 0.02795917 11.00396443 1.56289826 0.03629866 9.61700936 3.96531117 0.02881011 2.68928243 1.56576575 0.02644234 15.15965900 8.76648717 0.03353781 13.77117813 6.36683671 0.02196566 12.38679427 8.76603878 0.02497810 5.46026107 6.36607819 0.02327127 8.23039430 1.56369547 0.03123454 6.84729148 3.96325385 0.02800536 5.45838094 1.56284535 0.02799084 4.07269952 3.96315476 0.02325035 12.38653860 7.16230058 2.31905183 11.00202989 4.75940259 2.32178508 9.61967338 7.16259160 2.32035367 13.77247174 4.76044081 2.31345343 11.00430721 9.56154383 2.32363369 4.07826148 2.36088349 2.32443408 8.23482094 9.56445012 2.31486654 12.39104026 2.36024172 2.32658163 8.23360014 4.75750379 2.31976913 6.84487776 7.16091652 2.31729300 5.45889793 4.75861133 2.30808600 15.15928769 7.16097825 2.31765615 9.61722627 2.35888291 2.32682509 13.77299151 9.56354057 2.32768446 6.84784904 2.35918401 2.32588554 16.54567109 9.55983341 2.33428111 5.45736577 3.14950750 4.56606821 4.06698712 5.55554202 4.54986277 2.67978368 3.15195647 4.57646519 12.38178797 5.55358225 4.57336211 6.84408459 0.75589824 4.58838540 11.00302040 7.95691048 4.58259990 4.07357821 0.75646271 4.58293313 13.77386726 7.96527256 4.57637019 9.62441613 5.55351360 4.56936740 8.24412460 3.14597990 4.57250971 6.84870856 5.55924313 4.54574140 11.00971904 3.14560899 4.58013858 8.23200752 7.97864778 4.55919324 1.30219585 0.75664159 4.58745136 5.45959830 7.96286603 4.58119725 9.61988668 0.75408739 4.59215408 6.83935709 3.93927699 6.80106938 5.45531391 1.54008270 6.89223962 4.04670879 3.94184425 6.83436722 8.23269151 1.54242941 6.88277406 5.46022454 6.36427512 6.81549361 15.15559016 8.75451127 6.89429769 13.75197651 6.36328933 6.84066433 12.38368051 8.75457723 6.88887913 2.68071813 1.54539801 6.88745905 12.38237735 3.95124588 6.88723476 11.00177544 1.54729480 6.89586013 9.63973639 3.94615169 6.84430895 9.62151625 8.76355073 6.88588876 8.25614913 6.39198995 6.81341113 6.84738734 8.76388227 6.89017690 11.00404289 6.35460109 6.89030822 8.25854913 4.01073412 9.65863817 8.28204045 5.47401058 8.77759763 5.54980790 4.79563649 9.52810394 4.73629011 6.14402768 9.48649129 7.70300887 4.80684186 9.23223069 4.70061189 5.19887327 9.22806661 8.39766579 3.28660852 10.89008187 6.40163870 4.39893432 11.65489620 7.84020454 4.59304148 11.38742604 -------------------------------------------------------------------------------------------------------- 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 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4228716E+04 (-0.2538702E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14426.326838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007279 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65957156 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404649.52407808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11490848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00504681 eigenvalues EBANDS = 2473.00044762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.71615503 eV energy without entropy = 4228.71110823 energy(sigma->0) = 4228.71447277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332116E+04 (-0.3929779E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14426.326838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007279 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65957156 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404649.52407808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11490848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00251239 eigenvalues EBANDS = -1859.10778886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.39964063 eV energy without entropy = -103.39712825 energy(sigma->0) = -103.39880317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3228716E+03 (-0.3019455E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14426.326838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007279 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65957156 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404649.52407808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11490848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01043382 eigenvalues EBANDS = -2181.99229150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.27119707 eV energy without entropy = -426.28163089 energy(sigma->0) = -426.27467501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8551701E+01 (-0.8450996E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14426.326838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007279 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65957156 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404649.52407808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11490848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01095557 eigenvalues EBANDS = -2190.54451442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82289824 eV energy without entropy = -434.83385381 energy(sigma->0) = -434.82655010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2921230E+00 (-0.2912842E+00) number of electron 674.0000009 magnetization 69.8714108 augmentation part 188.3177874 magnetization 53.6428221 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14426.326838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98868E+01 rms(broyden)= 0.98865E+01 rms(prec ) = 0.99633E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65957156 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404649.52407808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11490848 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01127365 eigenvalues EBANDS = -2190.83695555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11502129 eV energy without entropy = -435.12629494 energy(sigma->0) = -435.11877917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4732723E+02 (-0.1107572E+02) number of electron 674.0000010 magnetization 67.3595837 augmentation part 199.4993916 magnetization 49.9060159 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.837427 electrons x Angstroem Tr[quadrupol] -14413.007286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020516 eV added-field ion interaction 4.595507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73851E+01 rms(broyden)= 0.73844E+01 rms(prec ) = 0.79553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22728284 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -403811.89621373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.74931851 PAW double counting = 52008.30982418 -50300.34118521 entropy T*S EENTRO = -0.00016454 eigenvalues EBANDS = -2900.44498768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.78779068 eV energy without entropy = -387.78762614 energy(sigma->0) = -387.78773583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11298 total energy-change (2. order) :-0.4181115E+03 (-0.4387868E+02) number of electron 674.0000008 magnetization 65.9562639 augmentation part 181.7301563 magnetization 45.7480839 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.592843 electrons x Angstroem Tr[quadrupol] -14431.950317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.271610 eV added-field ion interaction -114.861802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15268E+02 rms(broyden)= 0.15267E+02 rms(prec ) = 0.20423E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5686 1.0009 0.1363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.51888079 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404619.96863984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.58446834 PAW double counting = 55646.22509255 -53968.86217526 entropy T*S EENTRO = 0.00147660 eigenvalues EBANDS = -2349.00668948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -805.89925135 eV energy without entropy = -805.90072795 energy(sigma->0) = -805.89974355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9917 total energy-change (2. order) : 0.3142927E+03 (-0.1009603E+02) number of electron 674.0000009 magnetization 62.9345253 augmentation part 195.1235185 magnetization 51.6107271 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.311912 electrons x Angstroem Tr[quadrupol] -14431.087200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050352 eV added-field ion interaction 34.599188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89669E+01 rms(broyden)= 0.89666E+01 rms(prec ) = 0.10070E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.3522 0.3258 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.20112822 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404447.59918350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.25296325 PAW double counting = 57524.41727331 -55870.34748073 entropy T*S EENTRO = 0.00484717 eigenvalues EBANDS = -2334.14442033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.60653766 eV energy without entropy = -491.61138483 energy(sigma->0) = -491.60815338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.6079209E+02 (-0.6975948E+01) number of electron 674.0000009 magnetization 60.1516269 augmentation part 199.6905495 magnetization 50.1666657 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.961491 electrons x Angstroem Tr[quadrupol] -14408.819209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027046 eV added-field ion interaction -31.094997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63314E+01 rms(broyden)= 0.63313E+01 rms(prec ) = 0.87231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.7050 0.6662 0.3446 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.53025021 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -403761.98572937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.96617193 PAW double counting = 60435.02933742 -58812.91786673 entropy T*S EENTRO = -0.00016053 eigenvalues EBANDS = -2867.04478395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.81444606 eV energy without entropy = -430.81428553 energy(sigma->0) = -430.81439255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.6323298E+02 (-0.3292440E+01) number of electron 674.0000010 magnetization 57.7958018 augmentation part 200.0532838 magnetization 42.9823591 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.359753 electrons x Angstroem Tr[quadrupol] -14435.581824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.054091 eV added-field ion interaction -43.974919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21877E+01 rms(broyden)= 0.21875E+01 rms(prec ) = 0.25580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7322 1.9018 0.6562 0.6562 0.3262 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.62328181 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404395.00155757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.01744413 PAW double counting = 60964.29075211 -59337.58169741 entropy T*S EENTRO = -0.04050098 eigenvalues EBANDS = -2167.49751970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.58146266 eV energy without entropy = -367.54096168 energy(sigma->0) = -367.56796234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.3774050E+01 (-0.1318194E+01) number of electron 674.0000010 magnetization 56.4729739 augmentation part 201.3947013 magnetization 40.7358406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069934 electrons x Angstroem Tr[quadrupol] -14431.641249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -2.470351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26824E+01 rms(broyden)= 0.26818E+01 rms(prec ) = 0.31250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 2.1134 0.6146 0.5349 0.5349 0.3041 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18179842 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404255.24560923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53162162 PAW double counting = 61633.59078077 -60012.97816264 entropy T*S EENTRO = 0.01054423 eigenvalues EBANDS = -2345.05482048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.35551237 eV energy without entropy = -371.36605659 energy(sigma->0) = -371.35902711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.7513659E+00 (-0.3492680E+00) number of electron 674.0000010 magnetization 55.0636127 augmentation part 201.2713311 magnetization 37.6878221 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.384862 electrons x Angstroem Tr[quadrupol] -14430.973594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004333 eV added-field ion interaction 18.188039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20007E+01 rms(broyden)= 0.20006E+01 rms(prec ) = 0.25355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 2.1584 0.5875 0.5875 0.6260 0.1206 0.3226 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.83599798 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404246.16847090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63867087 PAW double counting = 62013.22992211 -60395.65624752 entropy T*S EENTRO = 0.00422688 eigenvalues EBANDS = -2371.09658085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.60414647 eV energy without entropy = -370.60837335 energy(sigma->0) = -370.60555543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10118 total energy-change (2. order) :-0.2882639E+01 (-0.2393618E+00) number of electron 674.0000010 magnetization 53.6562739 augmentation part 200.9955499 magnetization 38.0129562 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.373883 electrons x Angstroem Tr[quadrupol] -14427.272852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004090 eV added-field ion interaction 15.438091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14096E+01 rms(broyden)= 0.14095E+01 rms(prec ) = 0.14971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 2.0543 0.7273 0.7273 0.5943 0.5943 0.1206 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.08629434 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404192.50689008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15146104 PAW double counting = 62218.19041640 -60602.21550212 entropy T*S EENTRO = -0.00527060 eigenvalues EBANDS = -2419.79562900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.48678506 eV energy without entropy = -373.48151446 energy(sigma->0) = -373.48502820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.4751840E+01 (-0.1679980E+00) number of electron 674.0000010 magnetization 52.6170204 augmentation part 200.8168715 magnetization 36.4232097 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.271227 electrons x Angstroem Tr[quadrupol] -14424.871416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002152 eV added-field ion interaction 8.771579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13196E+01 rms(broyden)= 0.13195E+01 rms(prec ) = 0.14990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6466 1.9768 0.8794 0.8794 0.5504 0.5504 0.1206 0.3027 0.3027 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.42171937 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404164.63001096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92784459 PAW double counting = 62042.56898677 -60423.86981580 entropy T*S EENTRO = -0.00213434 eigenvalues EBANDS = -2445.26354916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.23862459 eV energy without entropy = -378.23649024 energy(sigma->0) = -378.23791314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.2496873E+01 (-0.9851684E-01) number of electron 674.0000010 magnetization 49.6765504 augmentation part 200.6178708 magnetization 33.9211078 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.262370 electrons x Angstroem Tr[quadrupol] -14425.276573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002014 eV added-field ion interaction 6.136706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10377E+01 rms(broyden)= 0.10377E+01 rms(prec ) = 0.11555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.8780 1.2599 1.2599 0.5398 0.5398 0.5839 0.1206 0.3200 0.3200 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.78698461 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404180.08505496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.11446779 PAW double counting = 61884.99734788 -60263.86274120 entropy T*S EENTRO = -0.00008408 eigenvalues EBANDS = -2430.29475225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.73549726 eV energy without entropy = -380.73541318 energy(sigma->0) = -380.73546923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.7364175E+01 (-0.2157420E+00) number of electron 674.0000010 magnetization 47.4712409 augmentation part 200.3772160 magnetization 32.5388136 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.400289 electrons x Angstroem Tr[quadrupol] -14425.164007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004688 eV added-field ion interaction 21.305689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10754E+01 rms(broyden)= 0.10754E+01 rms(prec ) = 0.11800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 1.7514 1.7514 1.1017 0.7258 0.5659 0.5659 0.1206 0.3571 0.3004 0.3004 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.95329364 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404179.84811723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.05412666 PAW double counting = 61896.97237157 -60275.38417130 entropy T*S EENTRO = -0.00165014 eigenvalues EBANDS = -2448.45386045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.09967232 eV energy without entropy = -388.09802218 energy(sigma->0) = -388.09912227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.2552652E+01 (-0.8916229E-01) number of electron 674.0000010 magnetization 45.7012008 augmentation part 200.3190043 magnetization 31.0112418 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.470204 electrons x Angstroem Tr[quadrupol] -14424.782115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006468 eV added-field ion interaction 32.041600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82544E+00 rms(broyden)= 0.82542E+00 rms(prec ) = 0.92735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7169 1.9250 1.9250 0.9113 0.9113 0.5917 0.5917 0.5242 0.1206 0.2978 0.2993 0.2993 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.68742413 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404168.82484106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.19312946 PAW double counting = 61934.68006526 -60313.56120046 entropy T*S EENTRO = -0.00506432 eigenvalues EBANDS = -2470.43017205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.65232409 eV energy without entropy = -390.64725977 energy(sigma->0) = -390.65063598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.2581997E+01 (-0.4247238E-01) number of electron 674.0000010 magnetization 43.8382353 augmentation part 200.3201480 magnetization 29.7751546 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.462534 electrons x Angstroem Tr[quadrupol] -14424.460204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006259 eV added-field ion interaction 31.518895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79035E+00 rms(broyden)= 0.79034E+00 rms(prec ) = 0.89358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 2.0192 2.0192 0.9678 0.9678 0.5931 0.5931 0.5456 0.1206 0.4485 0.3378 0.3378 0.2436 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.16492905 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404162.92910504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.33871738 PAW double counting = 61885.52516485 -60264.21860429 entropy T*S EENTRO = -0.00739911 eigenvalues EBANDS = -2476.71635919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.23432139 eV energy without entropy = -393.22692228 energy(sigma->0) = -393.23185502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.2250814E+01 (-0.4750469E-01) number of electron 674.0000010 magnetization 39.9369839 augmentation part 200.3139317 magnetization 26.5888785 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.465863 electrons x Angstroem Tr[quadrupol] -14424.209185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006349 eV added-field ion interaction 28.965857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74342E+00 rms(broyden)= 0.74342E+00 rms(prec ) = 0.83700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7830 2.4721 2.0641 1.2630 1.2630 0.5672 0.5672 0.6369 0.6369 0.1206 0.3214 0.3214 0.2764 0.2457 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.61180003 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404162.82179959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.83097584 PAW double counting = 61830.70515406 -60209.14298598 entropy T*S EENTRO = -0.01193847 eigenvalues EBANDS = -2475.26467582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.48513499 eV energy without entropy = -395.47319651 energy(sigma->0) = -395.48115549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.3858910E+01 (-0.1270587E+00) number of electron 674.0000010 magnetization 35.8069824 augmentation part 200.2987436 magnetization 23.8730447 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.470459 electrons x Angstroem Tr[quadrupol] -14424.491637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006475 eV added-field ion interaction 27.847955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67774E+00 rms(broyden)= 0.67773E+00 rms(prec ) = 0.74434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 3.2575 2.1026 1.3797 1.3797 0.5691 0.5691 0.6580 0.6580 0.1206 0.3688 0.3100 0.3100 0.2718 0.2061 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.49377248 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404171.25068948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.17476365 PAW double counting = 61736.76087283 -60114.75208638 entropy T*S EENTRO = -0.01182850 eigenvalues EBANDS = -2467.36718489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.34404535 eV energy without entropy = -399.33221685 energy(sigma->0) = -399.34010252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12335 total energy-change (2. order) :-0.3800076E+01 (-0.1140298E+00) number of electron 674.0000010 magnetization 29.9721718 augmentation part 200.2151686 magnetization 19.4199148 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.432976 electrons x Angstroem Tr[quadrupol] -14424.928885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005484 eV added-field ion interaction 21.753676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53708E+00 rms(broyden)= 0.53707E+00 rms(prec ) = 0.57523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 4.4892 2.2345 1.4935 1.4935 0.5754 0.5754 0.7120 0.7120 0.5282 0.1206 0.3224 0.3224 0.3181 0.2518 0.2078 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.40048424 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404186.49717764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.33289816 PAW double counting = 61636.89331818 -60014.19592944 entropy T*S EENTRO = -0.01327883 eigenvalues EBANDS = -2447.67277124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.14412163 eV energy without entropy = -403.13084280 energy(sigma->0) = -403.13969535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12943 total energy-change (2. order) :-0.5080310E+01 (-0.1827720E+00) number of electron 674.0000010 magnetization 25.9320143 augmentation part 199.9890074 magnetization 17.5535611 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.274429 electrons x Angstroem Tr[quadrupol] -14426.543459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002203 eV added-field ion interaction 12.969116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47184E+00 rms(broyden)= 0.47183E+00 rms(prec ) = 0.49301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 5.3591 2.2685 1.5582 1.5582 0.7369 0.7369 0.5767 0.5767 0.4631 0.4631 0.1206 0.3146 0.3146 0.3024 0.2591 0.2060 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.61920555 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404222.03171025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34736980 PAW double counting = 61500.27467239 -59876.45330481 entropy T*S EENTRO = -0.01986455 eigenvalues EBANDS = -2405.56913440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22443132 eV energy without entropy = -408.20456677 energy(sigma->0) = -408.21780981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.2509170E+01 (-0.7469690E-01) number of electron 674.0000010 magnetization 24.3807100 augmentation part 199.9036732 magnetization 17.7605199 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.133284 electrons x Angstroem Tr[quadrupol] -14427.858540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction 5.105790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47696E+00 rms(broyden)= 0.47695E+00 rms(prec ) = 0.49417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 5.4869 2.2777 1.5751 1.5751 0.7274 0.7274 0.5772 0.5772 0.4712 0.4712 0.1206 0.3192 0.3010 0.3010 0.2694 0.2047 0.2047 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75756327 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404245.22975572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28266481 PAW double counting = 61426.45031843 -59802.28042962 entropy T*S EENTRO = -0.02878420 eigenvalues EBANDS = -2375.29351308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73360117 eV energy without entropy = -410.70481697 energy(sigma->0) = -410.72400643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.6754526E+00 (-0.1230135E-01) number of electron 674.0000010 magnetization 24.8583246 augmentation part 199.8826536 magnetization 19.0407569 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.065086 electrons x Angstroem Tr[quadrupol] -14428.497154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 2.299105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48456E+00 rms(broyden)= 0.48456E+00 rms(prec ) = 0.50125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 5.4086 2.2621 1.5601 1.5601 0.7490 0.7490 0.5763 0.5763 0.3578 0.5046 0.5046 0.1206 0.3120 0.3120 0.3158 0.2620 0.2113 0.2113 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95127398 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404253.71292545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70403721 PAW double counting = 61404.66942813 -59780.49695932 entropy T*S EENTRO = -0.02992140 eigenvalues EBANDS = -2364.10232186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40905377 eV energy without entropy = -411.37913237 energy(sigma->0) = -411.39907997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10422 total energy-change (2. order) : 0.2053601E+00 (-0.1472669E-02) number of electron 674.0000010 magnetization 27.2098754 augmentation part 199.8913944 magnetization 21.1164205 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.084630 electrons x Angstroem Tr[quadrupol] -14428.293374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction 2.736962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48311E+00 rms(broyden)= 0.48311E+00 rms(prec ) = 0.50130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 5.3936 2.2199 1.4315 1.5362 1.5362 0.8039 0.8039 0.5750 0.5750 0.5687 0.5687 0.1206 0.3190 0.3190 0.3250 0.2908 0.2514 0.2079 0.2010 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38904460 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404250.89327130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88991542 PAW double counting = 61411.65535217 -59787.49807234 entropy T*S EENTRO = -0.03001188 eigenvalues EBANDS = -2367.32498532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20369369 eV energy without entropy = -411.17368181 energy(sigma->0) = -411.19368973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12042 total energy-change (2. order) : 0.7188120E+00 (-0.1250384E-01) number of electron 674.0000010 magnetization 30.0443828 augmentation part 199.9379035 magnetization 22.5041362 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.162305 electrons x Angstroem Tr[quadrupol] -14427.316473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000771 eV added-field ion interaction 4.764760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47220E+00 rms(broyden)= 0.47220E+00 rms(prec ) = 0.49337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 5.6502 2.9898 2.1869 1.5340 1.5340 0.8929 0.8929 0.5738 0.5738 0.6259 0.6259 0.4410 0.1206 0.3201 0.3201 0.3168 0.2703 0.2519 0.2073 0.2000 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41628143 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404236.68793149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59717262 PAW double counting = 61449.46281593 -59825.44511906 entropy T*S EENTRO = -0.02336924 eigenvalues EBANDS = -2383.41306686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48488171 eV energy without entropy = -410.46151247 energy(sigma->0) = -410.47709197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12450 total energy-change (2. order) : 0.1551597E+00 (-0.1312187E-01) number of electron 674.0000010 magnetization 34.7656355 augmentation part 199.9704361 magnetization 25.7845010 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.213109 electrons x Angstroem Tr[quadrupol] -14426.538244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction 6.256189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49278E+00 rms(broyden)= 0.49277E+00 rms(prec ) = 0.50433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 5.6554 4.8708 2.1962 1.5372 1.5372 0.9676 0.9676 0.5738 0.5738 0.6476 0.6476 0.4688 0.1206 0.3414 0.3170 0.3170 0.3041 0.2538 0.2356 0.2074 0.2001 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90715247 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404225.68209173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98479257 PAW double counting = 61488.19861962 -59864.34681426 entropy T*S EENTRO = -0.00959323 eigenvalues EBANDS = -2395.99012239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32972199 eV energy without entropy = -410.32012876 energy(sigma->0) = -410.32652425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12871 total energy-change (2. order) : 0.5374840E+00 (-0.1649388E-01) number of electron 674.0000010 magnetization 26.9736337 augmentation part 199.9628018 magnetization 16.7433644 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.301383 electrons x Angstroem Tr[quadrupol] -14425.305689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction 7.948408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67352E+00 rms(broyden)= 0.67351E+00 rms(prec ) = 0.67819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 6.8855 2.1729 1.5250 1.5250 1.5784 1.5784 0.9951 0.9951 0.5740 0.5740 0.6615 0.6615 0.5186 0.1206 0.3402 0.3189 0.3189 0.3070 0.2540 0.2450 0.2073 0.2001 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59804363 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404211.51073614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97861892 PAW double counting = 61525.14694402 -59901.26021995 entropy T*S EENTRO = -0.00286156 eigenvalues EBANDS = -2412.35036191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79223803 eV energy without entropy = -409.78937647 energy(sigma->0) = -409.79128418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14334 total energy-change (2. order) :-0.1889227E+01 (-0.4686032E-01) number of electron 674.0000010 magnetization 17.5710389 augmentation part 199.9524944 magnetization 9.5231740 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.063461 electrons x Angstroem Tr[quadrupol] -14428.134702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 1.862999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57034E+00 rms(broyden)= 0.57033E+00 rms(prec ) = 0.59222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 9.8095 1.8156 1.8156 2.1524 1.7198 1.7198 1.0118 1.0118 0.5742 0.5742 0.6730 0.6730 0.5468 0.1206 0.3600 0.3190 0.3190 0.3086 0.2564 0.2530 0.2321 0.2073 0.1999 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51517367 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404247.17289426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83236026 PAW double counting = 61458.36078622 -59834.48749688 entropy T*S EENTRO = -0.01672914 eigenvalues EBANDS = -2370.32100015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68146533 eV energy without entropy = -411.66473619 energy(sigma->0) = -411.67588895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15379 total energy-change (2. order) :-0.7284525E+00 (-0.9049574E-01) number of electron 674.0000010 magnetization 11.3428715 augmentation part 199.8589634 magnetization 7.6140010 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.274020 electrons x Angstroem Tr[quadrupol] -14432.038966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002197 eV added-field ion interaction -7.226766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62317E+00 rms(broyden)= 0.62313E+00 rms(prec ) = 0.63386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 13.9094 1.9421 1.9421 2.1462 1.8069 1.8069 1.0220 1.0220 0.5743 0.5743 0.6744 0.6744 0.5074 0.5074 0.1206 0.3241 0.3241 0.3241 0.3038 0.2568 0.2481 0.2073 0.2003 0.1767 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42332954 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404296.77114733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03396322 PAW double counting = 61381.24518005 -59757.47364975 entropy T*S EENTRO = -0.02264797 eigenvalues EBANDS = -2311.45328050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40991779 eV energy without entropy = -412.38726982 energy(sigma->0) = -412.40236847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13741 total energy-change (2. order) :-0.1338809E+01 (-0.2799302E-01) number of electron 674.0000010 magnetization 6.4534511 augmentation part 199.8215069 magnetization 4.8847331 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.397959 electrons x Angstroem Tr[quadrupol] -14433.563687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004633 eV added-field ion interaction -24.743810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55078E+00 rms(broyden)= 0.55076E+00 rms(prec ) = 0.55962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 15.6871 1.9857 1.9857 2.1360 1.8229 1.8229 1.0010 1.0010 0.5744 0.5744 0.6538 0.6538 0.5419 0.5419 0.1206 0.3335 0.3335 0.3138 0.2979 0.2979 0.2546 0.2404 0.2074 0.2001 0.1793 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90384970 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404321.19865907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68197766 PAW double counting = 61335.34847246 -59711.67888079 entropy T*S EENTRO = 0.00557076 eigenvalues EBANDS = -2269.41939283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74872716 eV energy without entropy = -413.75429792 energy(sigma->0) = -413.75058408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11791 total energy-change (2. order) :-0.6159967E+00 (-0.9715606E-02) number of electron 674.0000010 magnetization 5.5130548 augmentation part 199.8566955 magnetization 4.5225630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.517581 electrons x Angstroem Tr[quadrupol] -14435.346789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007837 eV added-field ion interaction -18.283026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34257E+00 rms(broyden)= 0.34257E+00 rms(prec ) = 0.35399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 15.9620 1.9893 1.9893 2.1312 1.8394 1.8394 0.9767 0.9767 0.5746 0.5746 0.6314 0.6314 0.5376 0.5376 0.1206 0.3320 0.3320 0.3224 0.3224 0.3134 0.2857 0.2592 0.2481 0.2073 0.2000 0.1775 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.36142931 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404327.46906645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97371334 PAW double counting = 61312.32430945 -59688.90383799 entropy T*S EENTRO = 0.01336266 eigenvalues EBANDS = -2269.27296915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36472388 eV energy without entropy = -414.37808654 energy(sigma->0) = -414.36917810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.1381976E+00 (-0.1670242E-02) number of electron 674.0000010 magnetization 5.5356393 augmentation part 199.8879739 magnetization 4.6875307 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.485352 electrons x Angstroem Tr[quadrupol] -14434.787016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006892 eV added-field ion interaction -30.177610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29514E+00 rms(broyden)= 0.29514E+00 rms(prec ) = 0.30617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 16.9385 2.1830 2.1830 1.9494 1.9494 1.8495 0.9090 0.9090 0.9470 0.9470 0.5742 0.5742 0.6780 0.6780 0.5360 0.5360 0.1206 0.3210 0.3210 0.3249 0.3249 0.2863 0.2560 0.2440 0.2073 0.2000 0.1759 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.46779104 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404323.03398956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79851047 PAW double counting = 61318.67656162 -59695.44333659 entropy T*S EENTRO = 0.00790029 eigenvalues EBANDS = -2261.58469372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50292151 eV energy without entropy = -414.51082179 energy(sigma->0) = -414.50555493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.2581286E+00 (-0.2575340E-02) number of electron 674.0000010 magnetization 4.8563093 augmentation part 199.9532558 magnetization 4.0418751 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.451886 electrons x Angstroem Tr[quadrupol] -14433.977931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005974 eV added-field ion interaction -33.489831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28303E+00 rms(broyden)= 0.28302E+00 rms(prec ) = 0.29993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 19.1028 2.2047 2.2047 2.1412 2.1412 1.4155 1.1104 1.1104 1.0457 1.0457 0.5742 0.5742 0.6715 0.6715 0.5403 0.5403 0.1206 0.3317 0.3317 0.3198 0.3198 0.2989 0.2555 0.2447 0.2217 0.2073 0.2000 0.1759 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.15648728 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404302.24121447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40511801 PAW double counting = 61370.54289414 -59748.02010750 entropy T*S EENTRO = 0.00803591 eigenvalues EBANDS = -2278.22059841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76105009 eV energy without entropy = -414.76908600 energy(sigma->0) = -414.76372872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2378057E+00 (-0.2979861E-02) number of electron 674.0000010 magnetization 3.4305099 augmentation part 200.0314093 magnetization 2.7269623 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.428877 electrons x Angstroem Tr[quadrupol] -14433.432402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005381 eV added-field ion interaction -34.343864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23268E+00 rms(broyden)= 0.23267E+00 rms(prec ) = 0.25539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 21.3821 2.2971 2.2971 1.9832 1.9832 1.4361 1.2296 1.2296 1.0632 1.0632 0.5742 0.5742 0.6411 0.6411 0.5579 0.5579 0.4558 0.1206 0.3550 0.3182 0.3182 0.3106 0.2817 0.2560 0.2445 0.2073 0.2000 0.1778 0.1778 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.30304767 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404278.63706904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97253104 PAW double counting = 61415.82985577 -59794.05510739 entropy T*S EENTRO = 0.00575597 eigenvalues EBANDS = -2300.02620475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99885577 eV energy without entropy = -415.00461174 energy(sigma->0) = -415.00077442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.1150795E+00 (-0.1539916E-02) number of electron 674.0000010 magnetization 2.6018615 augmentation part 200.0587624 magnetization 2.1348746 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.427715 electrons x Angstroem Tr[quadrupol] -14433.579927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005352 eV added-field ion interaction -34.250782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16583E+00 rms(broyden)= 0.16582E+00 rms(prec ) = 0.17723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 22.3681 2.4322 2.4322 1.8516 1.8516 1.4748 1.3068 1.3068 1.1415 1.1415 0.5742 0.5742 0.6849 0.6849 0.6132 0.5577 0.5577 0.1206 0.3532 0.3307 0.3307 0.3107 0.3107 0.2791 0.2560 0.2440 0.2073 0.2000 0.1786 0.1759 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.39615857 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404270.57027742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75354012 PAW double counting = 61407.18643066 -59785.52257854 entropy T*S EENTRO = 0.00218524 eigenvalues EBANDS = -2307.96772880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11393524 eV energy without entropy = -415.11612047 energy(sigma->0) = -415.11466365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.1586894E+00 (-0.1006214E-02) number of electron 674.0000010 magnetization 2.2633673 augmentation part 200.0794304 magnetization 1.9605800 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.400099 electrons x Angstroem Tr[quadrupol] -14433.456544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004683 eV added-field ion interaction -30.845629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15034E+00 rms(broyden)= 0.15033E+00 rms(prec ) = 0.17154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 22.5620 2.5838 2.5838 1.7968 1.7968 1.4186 1.4186 1.4512 1.1287 1.1287 0.7348 0.7348 0.5741 0.5741 0.6351 0.5796 0.5796 0.1206 0.4087 0.3429 0.3290 0.3159 0.3159 0.2909 0.2634 0.2565 0.2446 0.2073 0.2000 0.1784 0.1761 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.80198007 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404256.76475374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48555691 PAW double counting = 61405.62734199 -59784.08197071 entropy T*S EENTRO = 0.00038423 eigenvalues EBANDS = -2324.94949832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27262462 eV energy without entropy = -415.27300885 energy(sigma->0) = -415.27275269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.1261811E+00 (-0.1241328E-02) number of electron 674.0000010 magnetization 2.1642557 augmentation part 200.1066096 magnetization 1.9231208 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.354773 electrons x Angstroem Tr[quadrupol] -14432.916702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003682 eV added-field ion interaction -25.234155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97745E-01 rms(broyden)= 0.97742E-01 rms(prec ) = 0.10839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 22.7201 2.7182 2.7182 1.7620 1.7620 1.6775 1.4928 1.4928 1.0215 1.0215 0.8265 0.8265 0.5741 0.5741 0.6610 0.6610 0.5506 0.5506 0.1206 0.3644 0.3644 0.3154 0.3154 0.3193 0.2848 0.2566 0.2537 0.2441 0.2073 0.2000 0.1785 0.1760 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.41445493 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404233.33315189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20307174 PAW double counting = 61418.01896361 -59796.70668162 entropy T*S EENTRO = -0.00086695 eigenvalues EBANDS = -2353.60293051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39880573 eV energy without entropy = -415.39793878 energy(sigma->0) = -415.39851675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.2235253E+00 (-0.1043477E-02) number of electron 674.0000010 magnetization 1.8877219 augmentation part 200.1309422 magnetization 1.6520663 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.301621 electrons x Angstroem Tr[quadrupol] -14432.022718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002662 eV added-field ion interaction -20.553652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77807E-01 rms(broyden)= 0.77804E-01 rms(prec ) = 0.80992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 23.0014 2.8877 2.8877 2.0530 1.7871 1.7871 1.4570 1.4570 0.9308 0.9308 0.9709 0.9709 0.5741 0.5741 0.6946 0.6946 0.5549 0.5549 0.1206 0.3767 0.3522 0.3522 0.3150 0.3150 0.3092 0.2899 0.2556 0.2444 0.2473 0.2073 0.2000 0.1784 0.1760 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.09597854 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404204.80661766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85136451 PAW double counting = 61423.56400263 -59802.34640310 entropy T*S EENTRO = -0.00118119 eigenvalues EBANDS = -2386.58780969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62233102 eV energy without entropy = -415.62114983 energy(sigma->0) = -415.62193729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.1259593E+00 (-0.1215993E-02) number of electron 674.0000010 magnetization 1.6105529 augmentation part 200.1538045 magnetization 1.4068653 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.237214 electrons x Angstroem Tr[quadrupol] -14430.880595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001646 eV added-field ion interaction -14.749187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64227E-01 rms(broyden)= 0.64224E-01 rms(prec ) = 0.67724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 23.2385 3.1404 3.1404 2.3452 1.8298 1.8298 1.4362 1.4362 1.0116 1.0116 0.9377 0.9377 0.5741 0.5741 0.7225 0.7225 0.5462 0.5462 0.5404 0.1206 0.3946 0.3727 0.3170 0.3170 0.3165 0.2924 0.2622 0.2568 0.2438 0.2356 0.2073 0.2000 0.1785 0.1760 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.90145966 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404169.35850768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60137907 PAW double counting = 61420.64328684 -59799.39930018 entropy T*S EENTRO = -0.00127379 eigenvalues EBANDS = -2427.74366917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74829030 eV energy without entropy = -415.74701652 energy(sigma->0) = -415.74786571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.7342335E-01 (-0.9370863E-03) number of electron 674.0000010 magnetization 1.2895515 augmentation part 200.1699526 magnetization 1.1180828 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.177811 electrons x Angstroem Tr[quadrupol] -14429.915420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction -9.994689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67334E-01 rms(broyden)= 0.67331E-01 rms(prec ) = 0.72109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 23.3406 3.3012 3.3012 2.6632 1.8514 1.8514 1.4353 1.4353 1.1807 1.0509 1.0509 0.7607 0.7607 0.5741 0.5741 0.6451 0.6451 0.5932 0.5932 0.4178 0.1206 0.3608 0.3175 0.3175 0.3122 0.3122 0.2803 0.2548 0.2496 0.2440 0.2073 0.2000 0.1760 0.1784 0.1700 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.65667850 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404140.72586263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43764078 PAW double counting = 61422.76559084 -59801.52566362 entropy T*S EENTRO = -0.00111312 eigenvalues EBANDS = -2461.03731935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82171365 eV energy without entropy = -415.82060053 energy(sigma->0) = -415.82134261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12016 total energy-change (2. order) :-0.7241266E-01 (-0.1283641E-02) number of electron 674.0000010 magnetization 0.9557892 augmentation part 200.1899981 magnetization 0.8118899 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.099180 electrons x Angstroem Tr[quadrupol] -14428.620196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -5.278937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56340E-01 rms(broyden)= 0.56335E-01 rms(prec ) = 0.59436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 23.3222 5.4179 2.6350 2.6350 1.8561 1.8561 1.6056 1.3600 1.3600 1.0876 1.0876 0.8519 0.8519 0.5741 0.5741 0.6812 0.6812 0.6413 0.5590 0.5590 0.1206 0.3747 0.3747 0.3163 0.3163 0.3193 0.2941 0.2744 0.2559 0.2459 0.2434 0.2073 0.2000 0.1785 0.1760 0.1701 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37306813 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404105.61824234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25769924 PAW double counting = 61431.31419263 -59810.12732592 entropy T*S EENTRO = -0.00158417 eigenvalues EBANDS = -2500.70026883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89412632 eV energy without entropy = -415.89254214 energy(sigma->0) = -415.89359826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.8951491E-01 (-0.1007601E-02) number of electron 674.0000010 magnetization 0.5976882 augmentation part 200.2069146 magnetization 0.4813020 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.039601 electrons x Angstroem Tr[quadrupol] -14427.422545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.753310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60449E-01 rms(broyden)= 0.60447E-01 rms(prec ) = 0.65022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 23.4181 7.2891 2.6401 2.6401 1.8557 1.8557 2.0610 1.3510 1.3510 1.0325 1.0325 0.9170 0.9170 0.5741 0.5741 0.7148 0.7148 0.6706 0.5670 0.5670 0.1206 0.3875 0.3875 0.3609 0.3169 0.3169 0.3162 0.2926 0.2719 0.2563 0.2454 0.2436 0.2073 0.2000 0.1784 0.1760 0.1701 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89893711 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404075.97140939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09646955 PAW double counting = 61442.84419882 -59821.72210655 entropy T*S EENTRO = -0.00165765 eigenvalues EBANDS = -2533.73640807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98364122 eV energy without entropy = -415.98198357 energy(sigma->0) = -415.98308867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.9501691E-01 (-0.9246281E-03) number of electron 674.0000010 magnetization 0.2633557 augmentation part 200.2137882 magnetization 0.1777119 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.005391 electrons x Angstroem Tr[quadrupol] -14426.453645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.222614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42991E-01 rms(broyden)= 0.42989E-01 rms(prec ) = 0.45761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 23.7118 8.1944 2.7709 2.7709 2.2328 1.8547 1.8547 1.3613 1.3613 1.0454 1.0454 0.9268 0.9268 0.5741 0.5741 0.7369 0.7369 0.6772 0.6772 0.5734 0.5734 0.1206 0.3865 0.3772 0.3167 0.3167 0.3304 0.3158 0.2923 0.2714 0.2561 0.2453 0.2432 0.2073 0.2000 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42967776 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404055.64081018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98290770 PAW double counting = 61448.97564519 -59827.83783708 entropy T*S EENTRO = -0.00145573 eigenvalues EBANDS = -2555.59512074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07865813 eV energy without entropy = -416.07720240 energy(sigma->0) = -416.07817288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.7232581E-01 (-0.4102348E-03) number of electron 674.0000010 magnetization 0.0622733 augmentation part 200.2064924 magnetization 0.0328337 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.016657 electrons x Angstroem Tr[quadrupol] -14426.315295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.638086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28490E-01 rms(broyden)= 0.28490E-01 rms(prec ) = 0.31113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 23.8418 8.4169 2.8486 2.8486 2.2647 1.8551 1.8551 1.3560 1.3560 1.0342 1.0342 1.0435 1.0435 0.8080 0.8080 0.5741 0.5741 0.6779 0.6779 0.5512 0.5512 0.1206 0.4302 0.3803 0.3803 0.3171 0.3171 0.3164 0.3164 0.2890 0.2716 0.2561 0.2453 0.2432 0.2073 0.2000 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01419888 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404055.21196336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93583756 PAW double counting = 61447.71850032 -59826.54020458 entropy T*S EENTRO = -0.00131450 eigenvalues EBANDS = -2555.67437322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15098394 eV energy without entropy = -416.14966944 energy(sigma->0) = -416.15054577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.2460936E-01 (-0.1544720E-03) number of electron 674.0000010 magnetization -0.0189654 augmentation part 200.1975142 magnetization -0.0064293 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.033870 electrons x Angstroem Tr[quadrupol] -14426.391297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.297471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20814E-01 rms(broyden)= 0.20813E-01 rms(prec ) = 0.23237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 23.9118 8.5701 2.9218 2.9218 2.2061 1.8566 1.8566 1.4212 1.3632 1.3632 1.1343 1.0361 1.0361 0.8381 0.8381 0.5741 0.5741 0.6916 0.6916 0.5677 0.5463 0.5463 0.1206 0.3880 0.3848 0.3165 0.3165 0.3310 0.3275 0.2902 0.2809 0.2685 0.2561 0.2452 0.2433 0.2073 0.2000 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35478838 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404059.00786527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93527068 PAW double counting = 61445.33402153 -59824.12490704 entropy T*S EENTRO = -0.00129130 eigenvalues EBANDS = -2551.27394522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17559330 eV energy without entropy = -416.17430200 energy(sigma->0) = -416.17516286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.1747082E-01 (-0.9404519E-04) number of electron 674.0000010 magnetization -0.0897947 augmentation part 200.1894837 magnetization -0.0569293 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.049603 electrons x Angstroem Tr[quadrupol] -14426.480347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -1.900185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16579E-01 rms(broyden)= 0.16578E-01 rms(prec ) = 0.18802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 24.0433 8.9340 3.0687 3.0687 2.0736 2.0736 1.8570 1.8570 1.3525 1.3525 1.1690 1.0487 1.0487 0.8674 0.8674 0.5741 0.5741 0.7041 0.7041 0.5914 0.5597 0.5597 0.5026 0.1206 0.3778 0.3778 0.3166 0.3166 0.3340 0.3149 0.2933 0.2718 0.2563 0.2563 0.2450 0.2432 0.2073 0.2000 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75203550 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404062.89754344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93783874 PAW double counting = 61443.26674900 -59822.03469331 entropy T*S EENTRO = -0.00122067 eigenvalues EBANDS = -2546.82456488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19306411 eV energy without entropy = -416.19184344 energy(sigma->0) = -416.19265722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11478 total energy-change (2. order) :-0.3380041E-01 (-0.1269920E-03) number of electron 674.0000010 magnetization -0.1337105 augmentation part 200.1815750 magnetization -0.0852363 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.068341 electrons x Angstroem Tr[quadrupol] -14426.545043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -2.617980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13393E-01 rms(broyden)= 0.13392E-01 rms(prec ) = 0.14759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 24.2647 9.7719 3.3197 3.3197 2.1678 2.1678 1.8569 1.8569 1.3303 1.3303 1.3451 1.0265 1.0265 0.9665 0.9665 0.5741 0.5741 0.7042 0.7042 0.6333 0.6333 0.5680 0.5680 0.1206 0.3965 0.3680 0.3680 0.3168 0.3168 0.3167 0.3167 0.2914 0.2713 0.2073 0.2000 0.2561 0.2431 0.2450 0.2488 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03417640 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404066.59461075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92288993 PAW double counting = 61441.09839478 -59819.85078460 entropy T*S EENTRO = -0.00127469 eigenvalues EBANDS = -2542.44399055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22686452 eV energy without entropy = -416.22558983 energy(sigma->0) = -416.22643962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.5765867E-01 (-0.9264731E-04) number of electron 674.0000010 magnetization -0.0950705 augmentation part 200.1785216 magnetization -0.0452837 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.081804 electrons x Angstroem Tr[quadrupol] -14426.522461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -2.889629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10433E-01 rms(broyden)= 0.10432E-01 rms(prec ) = 0.11479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 24.2680 10.3628 3.4354 3.4354 2.1648 2.1648 1.8572 1.8572 1.4473 1.3382 1.3382 1.0204 1.0204 1.0114 1.0114 0.5741 0.5741 0.7103 0.7103 0.6745 0.6745 0.5537 0.5537 0.5239 0.1206 0.3802 0.3802 0.3482 0.3168 0.3168 0.3201 0.3094 0.2911 0.2713 0.2073 0.2000 0.2561 0.2469 0.2431 0.2442 0.1785 0.1760 0.1701 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76246747 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404067.62308435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87323171 PAW double counting = 61440.10371636 -59818.86136530 entropy T*S EENTRO = -0.00135023 eigenvalues EBANDS = -2541.14647381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28452319 eV energy without entropy = -416.28317296 energy(sigma->0) = -416.28407311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.2758094E-01 (-0.2560809E-04) number of electron 674.0000010 magnetization -0.0351852 augmentation part 200.1776489 magnetization 0.0005575 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.086431 electrons x Angstroem Tr[quadrupol] -14426.496156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.053095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91948E-02 rms(broyden)= 0.91944E-02 rms(prec ) = 0.11292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 24.1704 10.7071 2.5726 2.3840 1.7650 1.7650 2.0392 2.0392 1.3731 1.1906 1.1906 0.9970 0.9970 0.6805 0.6805 0.7045 0.7045 0.5829 0.5829 0.4552 0.4552 0.4012 0.1347 0.3644 0.3339 0.3169 0.3169 0.1691 0.1705 0.1778 0.1778 0.2002 0.2080 0.2974 0.2898 0.2717 0.2566 0.2462 0.2454 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59897908 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404067.87710708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84997486 PAW double counting = 61439.49758724 -59818.25426042 entropy T*S EENTRO = -0.00142573 eigenvalues EBANDS = -2540.73418702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31210413 eV energy without entropy = -416.31067839 energy(sigma->0) = -416.31162888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.1385476E-01 (-0.2798433E-04) number of electron 674.0000010 magnetization -0.0368194 augmentation part 200.1732067 magnetization -0.0193115 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.100306 electrons x Angstroem Tr[quadrupol] -14426.617652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -3.243924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58073E-02 rms(broyden)= 0.58060E-02 rms(prec ) = 0.78452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 24.1180 11.1338 2.8699 2.5021 1.7647 1.7647 2.0336 2.0336 1.2248 1.2248 1.3502 1.1380 1.1380 0.7762 0.7762 0.6982 0.6982 0.5808 0.5808 0.5725 0.4567 0.4567 0.1348 0.3762 0.3658 0.3277 0.3173 0.3173 0.1691 0.1705 0.1778 0.1778 0.2080 0.2001 0.2929 0.2866 0.2724 0.2567 0.2462 0.2448 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40807380 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404071.91967911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85663457 PAW double counting = 61436.65283527 -59815.38197351 entropy T*S EENTRO = -0.00146704 eigenvalues EBANDS = -2536.54871781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32595888 eV energy without entropy = -416.32449185 energy(sigma->0) = -416.32546987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9521 total energy-change (2. order) :-0.7124088E-02 (-0.9740738E-05) number of electron 674.0000010 magnetization -0.0478931 augmentation part 200.1722374 magnetization -0.0335109 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.108668 electrons x Angstroem Tr[quadrupol] -14426.708611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -3.190133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47327E-02 rms(broyden)= 0.47321E-02 rms(prec ) = 0.60335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5832 24.0723 11.5875 3.4653 2.5142 1.7599 1.7599 1.9982 1.9982 1.6708 1.4253 1.1812 1.1812 0.9241 0.8152 0.8152 0.6939 0.6939 0.6963 0.5918 0.5918 0.4684 0.4459 0.1340 0.3982 0.3761 0.1691 0.1705 0.1777 0.1777 0.2001 0.2080 0.3402 0.3169 0.3169 0.3195 0.2919 0.2841 0.2730 0.2567 0.2461 0.2450 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46181430 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404073.92517149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85415945 PAW double counting = 61435.35148898 -59814.07935064 entropy T*S EENTRO = -0.00147461 eigenvalues EBANDS = -2534.60288392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33308297 eV energy without entropy = -416.33160836 energy(sigma->0) = -416.33259143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8844 total energy-change (2. order) :-0.2588452E-02 (-0.6419708E-05) number of electron 674.0000010 magnetization -0.0359647 augmentation part 200.1720809 magnetization -0.0215863 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.116678 electrons x Angstroem Tr[quadrupol] -14426.567830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -7.602761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42967E-02 rms(broyden)= 0.42963E-02 rms(prec ) = 0.52483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 24.0264 11.7993 3.6322 2.5263 1.7630 1.7630 2.0983 2.0983 1.6862 1.3618 1.1812 1.1812 0.8741 0.8741 0.8294 0.8294 0.7023 0.7023 0.5938 0.5938 0.5570 0.4463 0.4463 0.1353 0.3869 0.3592 0.3338 0.3171 0.3171 0.1706 0.1691 0.1778 0.1778 0.2001 0.2079 0.3079 0.2889 0.2797 0.2722 0.2568 0.2461 0.2451 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04913291 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404075.60655655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85488428 PAW double counting = 61434.36238291 -59813.08989350 entropy T*S EENTRO = -0.00145344 eigenvalues EBANDS = -2528.51250299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33567142 eV energy without entropy = -416.33421798 energy(sigma->0) = -416.33518694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.6096912E-03 (-0.2193674E-05) number of electron 674.0000010 magnetization -0.0165635 augmentation part 200.1724567 magnetization -0.0051836 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.119780 electrons x Angstroem Tr[quadrupol] -14426.480554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -9.949156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35132E-02 rms(broyden)= 0.35130E-02 rms(prec ) = 0.44630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 23.9997 11.9477 3.9481 2.5530 2.2380 2.2380 1.7761 1.7761 1.5130 1.1773 1.1773 1.2447 1.2447 1.0226 0.8117 0.8117 0.6741 0.6741 0.6223 0.6154 0.6154 0.5174 0.4867 0.1356 0.3806 0.3868 0.1691 0.1706 0.1778 0.1778 0.2001 0.2080 0.3230 0.3230 0.3339 0.3238 0.2982 0.2901 0.2692 0.2773 0.2564 0.2461 0.2451 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70271647 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404076.14085403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85515404 PAW double counting = 61434.17810143 -59812.90554534 entropy T*S EENTRO = -0.00145140 eigenvalues EBANDS = -2525.63273724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33628111 eV energy without entropy = -416.33482972 energy(sigma->0) = -416.33579731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7117 total energy-change (2. order) :-0.4708478E-03 (-0.1938690E-05) number of electron 674.0000010 magnetization 0.0060632 augmentation part 200.1726861 magnetization 0.0126030 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.122836 electrons x Angstroem Tr[quadrupol] -14426.473661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -10.936006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20761E-02 rms(broyden)= 0.20759E-02 rms(prec ) = 0.25177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 15.0807 10.0515 3.8953 2.5006 2.3018 1.4428 1.4428 1.5152 1.3477 1.3477 1.3249 0.8741 0.8741 0.7671 0.7671 0.6401 0.6401 0.5480 0.5480 0.5483 0.1409 0.3981 0.3799 0.1689 0.1706 0.1765 0.1793 0.1995 0.3511 0.3445 0.3258 0.3078 0.2988 0.2916 0.2743 0.2684 0.2379 0.2467 0.2467 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71584503 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404076.95413379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85624459 PAW double counting = 61434.21156591 -59812.93987380 entropy T*S EENTRO = -0.00144761 eigenvalues EBANDS = -2523.83328724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33675196 eV energy without entropy = -416.33530435 energy(sigma->0) = -416.33626942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6567 total energy-change (2. order) : 0.3445201E-03 (-0.1261297E-05) number of electron 674.0000010 magnetization 0.0025645 augmentation part 200.1730268 magnetization 0.0037263 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.123749 electrons x Angstroem Tr[quadrupol] -14426.496153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -11.017270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14034E-02 rms(broyden)= 0.14030E-02 rms(prec ) = 0.15452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 15.3624 10.2182 4.0280 2.5228 2.3038 1.5536 1.5536 1.5674 1.3052 1.3052 1.3476 0.8926 0.8926 0.7580 0.7580 0.6338 0.6338 0.5370 0.5370 0.5380 0.5380 0.1146 0.3816 0.3816 0.3592 0.1995 0.1689 0.1703 0.1762 0.1785 0.3324 0.3108 0.3108 0.2988 0.2884 0.2743 0.2374 0.2533 0.2477 0.2461 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63457468 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404077.48356078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85840477 PAW double counting = 61434.56540000 -59813.29432390 entropy T*S EENTRO = -0.00145251 eigenvalues EBANDS = -2523.22378466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33640744 eV energy without entropy = -416.33495493 energy(sigma->0) = -416.33592327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6240 total energy-change (2. order) :-0.1509533E-03 (-0.3908858E-06) number of electron 674.0000010 magnetization -0.0039948 augmentation part 200.1727835 magnetization -0.0027521 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.125313 electrons x Angstroem Tr[quadrupol] -14426.514774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -11.156568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73755E-03 rms(broyden)= 0.73703E-03 rms(prec ) = 0.84144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 15.4125 10.4578 4.2055 2.5590 2.2948 1.6232 1.6232 1.5651 1.5651 1.2984 1.2984 0.9695 0.9695 0.8129 0.8129 0.6310 0.6310 0.6195 0.6195 0.5591 0.5591 0.1207 0.4286 0.3849 0.3693 0.3544 0.1689 0.1704 0.1763 0.1785 0.1997 0.3289 0.3106 0.3040 0.2990 0.2776 0.2749 0.2357 0.2504 0.2442 0.2460 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49526540 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404077.99392396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85946300 PAW double counting = 61434.53773316 -59813.26634438 entropy T*S EENTRO = -0.00145353 eigenvalues EBANDS = -2522.57563304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33655839 eV energy without entropy = -416.33510486 energy(sigma->0) = -416.33607388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6433 total energy-change (2. order) :-0.3035892E-03 (-0.4117725E-06) number of electron 674.0000010 magnetization -0.0018036 augmentation part 200.1726273 magnetization 0.0003689 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.127336 electrons x Angstroem Tr[quadrupol] -14426.534726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -11.336651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88897E-03 rms(broyden)= 0.88853E-03 rms(prec ) = 0.11028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 15.3956 10.6542 4.4322 2.3624 2.3624 2.0848 1.5776 1.5776 1.6186 1.4029 1.4029 1.0196 1.0196 0.7918 0.7918 0.6497 0.6497 0.6414 0.6127 0.6127 0.5428 0.5428 0.1162 0.3949 0.3717 0.1689 0.1703 0.1763 0.1783 0.1997 0.3555 0.3469 0.3238 0.3104 0.3024 0.2946 0.2766 0.2745 0.2341 0.2473 0.2473 0.2443 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.31516747 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404078.56553160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86044689 PAW double counting = 61434.36649512 -59813.09388683 entropy T*S EENTRO = -0.00145514 eigenvalues EBANDS = -2521.82643283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33686198 eV energy without entropy = -416.33540684 energy(sigma->0) = -416.33637694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5138 total energy-change (2. order) :-0.2593053E-03 (-0.3709746E-06) number of electron 674.0000010 magnetization -0.0010570 augmentation part 200.1726017 magnetization 0.0002261 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.128565 electrons x Angstroem Tr[quadrupol] -14426.567035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -11.062512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60296E-03 rms(broyden)= 0.60234E-03 rms(prec ) = 0.77051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 15.5041 10.8901 4.5550 2.4771 2.4771 2.2562 1.5706 1.5706 1.6319 1.4170 1.4170 1.0467 1.0467 0.7800 0.7800 0.7013 0.7013 0.6764 0.6083 0.6083 0.5682 0.5589 0.4444 0.1175 0.3852 0.3737 0.1688 0.1703 0.1761 0.1784 0.1997 0.3469 0.3315 0.3230 0.3095 0.3028 0.2951 0.2768 0.2730 0.2342 0.2467 0.2467 0.2440 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58929677 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404078.95812090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86086702 PAW double counting = 61434.22976724 -59812.95622993 entropy T*S EENTRO = -0.00145575 eigenvalues EBANDS = -2521.70958069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33712129 eV energy without entropy = -416.33566554 energy(sigma->0) = -416.33663604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4301 total energy-change (2. order) :-0.1908633E-03 (-0.2001890E-06) number of electron 674.0000010 magnetization -0.0037250 augmentation part 200.1725948 magnetization -0.0027957 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.129270 electrons x Angstroem Tr[quadrupol] -14426.595378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -10.737410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28913E-03 rms(broyden)= 0.28785E-03 rms(prec ) = 0.34982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 12.6702 9.3705 4.5339 2.5003 2.5003 2.2319 1.5563 1.5563 1.2484 1.0196 1.0196 1.0429 1.0429 0.8031 0.8031 0.6430 0.6430 0.6097 0.6097 0.5405 0.1174 0.4001 0.1685 0.1702 0.1789 0.1763 0.3728 0.3675 0.3473 0.3361 0.3183 0.2276 0.3029 0.2962 0.2741 0.2771 0.2614 0.2415 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.91439368 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404079.21515425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86101579 PAW double counting = 61434.22031595 -59812.94691974 entropy T*S EENTRO = -0.00145769 eigenvalues EBANDS = -2521.77784083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33731215 eV energy without entropy = -416.33585446 energy(sigma->0) = -416.33682626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4710 total energy-change (2. order) :-0.2096780E-03 (-0.2109692E-06) number of electron 674.0000010 magnetization -0.0030832 augmentation part 200.1726356 magnetization -0.0017026 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.129985 electrons x Angstroem Tr[quadrupol] -14426.622692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -10.409011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34074E-03 rms(broyden)= 0.33967E-03 rms(prec ) = 0.37437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 12.6705 9.5692 4.5783 2.5243 2.5243 2.2279 1.5352 1.5352 1.3854 0.9920 0.9920 1.1046 1.1046 0.8258 0.8258 0.6519 0.6519 0.6135 0.6135 0.5344 0.4738 0.1176 0.3928 0.1685 0.1702 0.1789 0.1763 0.3706 0.3530 0.3530 0.2272 0.3207 0.2415 0.2459 0.2459 0.2614 0.3056 0.2976 0.2928 0.2740 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.24278678 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404079.45179999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86109749 PAW double counting = 61434.27679839 -59813.00444352 entropy T*S EENTRO = -0.00145734 eigenvalues EBANDS = -2521.86883859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33752183 eV energy without entropy = -416.33606449 energy(sigma->0) = -416.33703605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5040 total energy-change (2. order) :-0.8559501E-04 (-0.1824914E-06) number of electron 674.0000010 magnetization -0.0034665 augmentation part 200.1727045 magnetization -0.0023021 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.128210 electrons x Angstroem Tr[quadrupol] -14426.938821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -4.146374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17658E-02 rms(broyden)= 0.17655E-02 rms(prec ) = 0.25830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 12.6941 9.8924 4.6756 2.5156 2.5156 2.2233 1.5740 1.5740 1.4770 1.2181 0.9952 0.9952 1.0110 0.8340 0.8340 0.0134 0.6526 0.6526 0.6261 0.6261 0.5303 0.5132 0.4627 0.3932 0.1686 0.1699 0.1782 0.1761 0.3750 0.3527 0.3527 0.2262 0.3216 0.3062 0.2945 0.2869 0.2762 0.2741 0.2618 0.2405 0.2453 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50543741 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404079.56604014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86120216 PAW double counting = 61434.32107722 -59813.04917917 entropy T*S EENTRO = -0.00145295 eigenvalues EBANDS = -2528.01698691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33760742 eV energy without entropy = -416.33615447 energy(sigma->0) = -416.33712311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3175 total energy-change (2. order) :-0.8392541E-05 (-0.4054624E-07) number of electron 674.0000010 magnetization -0.0034665 augmentation part 200.1727045 magnetization -0.0023021 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.127298 electrons x Angstroem Tr[quadrupol] -14427.092893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -1.078376 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57344211 Ewald energy TEWEN = 354163.65770164 -Hartree energ DENC = -404079.54433702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86112298 PAW double counting = 61434.31685383 -59813.04496733 entropy T*S EENTRO = -0.00145184 eigenvalues EBANDS = -2531.10661350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33761582 eV energy without entropy = -416.33616398 energy(sigma->0) = -416.33713187 -------------------------------------------------------------------------------------------------------- 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 -73.8481 2 -73.8370 3 -73.8439 4 -73.8468 5 -73.8514 6 -73.8514 7 -73.8482 8 -73.8549 9 -73.8529 10 -73.8372 11 -73.8442 12 -73.8380 13 -73.8508 14 -73.8449 15 -73.8461 16 -73.8417 17 -74.3557 18 -74.3742 19 -74.3609 20 -74.3608 21 -74.3530 22 -74.3746 23 -74.3599 24 -74.3849 25 -74.3690 26 -74.3655 27 -74.3637 28 -74.3585 29 -74.3742 30 -74.3654 31 -74.3692 32 -74.3802 33 -74.4008 34 -74.3615 35 -74.3925 36 -74.3618 37 -74.3548 38 -74.3437 39 -74.3578 40 -74.3562 41 -74.3709 42 -74.3740 43 -74.3713 44 -74.3722 45 -74.3516 46 -74.3647 47 -74.3908 48 -74.3562 49 -73.9006 50 -73.8114 51 -73.8833 52 -73.8371 53 -73.9017 54 -73.8205 55 -73.8585 56 -73.8521 57 -73.8453 58 -73.8382 59 -73.8404 60 -73.8584 61 -73.8620 62 -73.8734 63 -73.8334 64 -73.8426 65 -39.8695 66 -40.3698 67 -39.7509 68 -40.0763 69 -77.2129 70 -76.3589 71 -76.2620 72 -76.3518 73 -95.0662 E-fermi : -0.1924 XC(G=0): -5.1400 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-1.8606 1.00000 250 -1.8445 1.00000 251 -1.8287 1.00000 252 -1.8219 1.00000 253 -1.8202 1.00000 254 -1.8154 1.00000 255 -1.7844 1.00000 256 -1.7705 1.00000 257 -1.7529 1.00000 258 -1.7445 1.00000 259 -1.7417 1.00000 260 -1.7358 1.00000 261 -1.7351 1.00000 262 -1.7306 1.00000 263 -1.7136 1.00000 264 -1.7109 1.00000 265 -1.7067 1.00000 266 -1.7037 1.00000 267 -1.6959 1.00000 268 -1.6883 1.00000 269 -1.5505 1.00000 270 -1.5373 1.00000 271 -1.5261 1.00000 272 -1.5221 1.00000 273 -1.5191 1.00000 274 -1.5178 1.00000 275 -1.4882 1.00000 276 -1.4650 1.00000 277 -1.4630 1.00000 278 -1.4600 1.00000 279 -1.4436 1.00000 280 -1.4244 1.00000 281 -1.4169 1.00000 282 -1.4096 1.00000 283 -1.4066 1.00000 284 -1.4033 1.00000 285 -1.3847 1.00000 286 -1.3752 1.00000 287 -1.3322 1.00000 288 -1.2756 1.00000 289 -1.2649 1.00000 290 -1.2542 1.00000 291 -1.2528 1.00000 292 -1.2399 1.00000 293 -1.2374 1.00000 294 -1.2288 1.00000 295 -1.1417 1.00000 296 -1.1389 1.00000 297 -1.1353 1.00000 298 -0.9585 1.00000 299 -0.9518 1.00000 300 -0.9236 1.00000 301 -0.7357 1.00000 302 -0.7336 1.00000 303 -0.7298 1.00000 304 -0.7272 1.00000 305 -0.7248 1.00000 306 -0.7232 1.00000 307 -0.6649 1.00000 308 -0.6609 1.00000 309 -0.5804 1.00000 310 -0.5381 1.00000 311 -0.5279 1.00000 312 -0.5249 1.00000 313 -0.5186 1.00000 314 -0.4983 1.00000 315 -0.4815 1.00000 316 -0.4147 1.00000 317 -0.3944 1.00000 318 -0.3846 1.00000 319 -0.3241 1.00062 320 -0.3232 1.00068 321 -0.3221 1.00075 322 -0.2165 0.86021 323 -0.2072 0.73924 324 -0.1660 0.11523 325 -0.1649 0.10440 326 -0.1586 0.04914 327 -0.1541 0.01913 328 -0.1508 0.00233 329 -0.1470 -0.01270 330 -0.1454 -0.01754 331 -0.1431 -0.02357 332 -0.1422 -0.02552 333 -0.1352 -0.03430 334 -0.1331 -0.03520 335 -0.1285 -0.03506 336 -0.0982 -0.01143 337 -0.0979 -0.01126 338 -0.0952 -0.00953 339 0.0486 -0.00000 340 0.0677 -0.00000 341 0.0730 -0.00000 342 0.0797 -0.00000 343 0.0832 -0.00000 344 0.0856 -0.00000 345 0.0857 -0.00000 346 0.1056 -0.00000 347 0.1078 -0.00000 348 0.1104 -0.00000 349 0.1125 -0.00000 350 0.1141 -0.00000 351 0.1172 -0.00000 352 0.1342 -0.00000 353 0.1961 -0.00000 354 0.3902 -0.00000 355 0.3906 -0.00000 356 0.3926 -0.00000 357 0.4176 -0.00000 358 0.4179 -0.00000 359 0.4201 -0.00000 360 0.4824 -0.00000 361 0.7441 -0.00000 362 0.7545 -0.00000 363 0.7743 -0.00000 364 0.9573 -0.00000 365 1.8683 0.00000 366 1.8703 0.00000 367 1.8708 0.00000 368 1.8729 0.00000 369 1.8741 0.00000 370 1.8771 0.00000 371 2.1225 0.00000 372 2.1687 0.00000 373 2.1753 0.00000 374 2.1880 0.00000 375 2.2063 0.00000 376 2.2107 0.00000 377 2.2294 0.00000 378 2.2689 0.00000 379 2.3293 0.00000 380 2.3969 0.00000 381 2.4117 0.00000 382 2.4124 0.00000 383 2.4163 0.00000 384 2.4481 0.00000 385 2.4675 0.00000 386 2.5418 0.00000 387 2.5488 0.00000 388 2.5549 0.00000 389 2.8830 0.00000 390 2.8937 0.00000 391 2.9017 0.00000 392 3.4851 0.00000 393 3.5112 0.00000 394 3.5320 0.00000 395 3.5360 0.00000 396 3.5655 0.00000 397 3.6054 0.00000 398 4.3018 0.00000 399 4.3892 0.00000 400 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loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75956 E6 (eV) : -19.9657 E8 (eV) : -17.7938 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389680.64554389146.17056************ -325.94666 -158.35466 -10.92284 Hartree399943.99821399482.92427************ -237.44822 -144.64525 23.22295 E(xc) -2991.19249 -2991.30433 -3010.11043 -0.34256 -0.20681 -0.10288 Local ************************807834.80869 548.83909 296.80362 -14.08817 n-local 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-.452E+01 -.452E-03 0.497E-04 -.257E-01 ----------------------------------------------------------------------------------------------- -.818E+02 -.619E+02 -.168E+02 0.455E-12 -.256E-12 -.161E-10 0.818E+02 0.619E+02 0.104E+02 -.193E-02 0.194E-02 0.643E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00060 6.36577 0.02503 0.006529 0.004462 -0.024291 9.61783 8.76578 0.01939 0.008782 -0.006588 -0.005835 8.23282 6.36699 0.02717 -0.000206 -0.004980 -0.028122 6.84424 8.76588 0.02898 -0.005894 0.001754 -0.011936 12.38684 3.96540 0.02796 0.003568 -0.001245 -0.024708 11.00396 1.56290 0.03630 -0.004127 -0.002434 -0.015689 9.61701 3.96531 0.02881 0.004960 -0.004163 -0.022929 2.68928 1.56577 0.02644 -0.006430 0.000723 -0.000028 15.15966 8.76649 0.03354 -0.001634 -0.004381 -0.015127 13.77118 6.36684 0.02197 0.008119 0.002655 -0.017659 12.38679 8.76604 0.02498 0.005531 -0.002087 -0.012041 5.46026 6.36608 0.02327 -0.011773 0.002101 -0.033654 8.23039 1.56370 0.03123 -0.000302 -0.010963 -0.015584 6.84729 3.96325 0.02801 -0.005515 -0.001956 -0.038787 5.45838 1.56285 0.02799 0.013547 0.002569 -0.008066 4.07270 3.96315 0.02325 0.000240 0.004629 -0.032420 12.38654 7.16230 2.31905 0.018380 -0.000084 0.009073 11.00203 4.75940 2.32179 0.028646 -0.000418 -0.021953 9.61967 7.16259 2.32035 0.002625 0.008533 -0.029214 13.77247 4.76044 2.31345 0.005338 0.006351 -0.018735 11.00431 9.56154 2.32363 0.002487 -0.005404 0.001550 4.07826 2.36088 2.32443 -0.016130 0.004332 -0.027413 8.23482 9.56445 2.31487 -0.008847 0.021373 -0.012589 12.39104 2.36024 2.32658 0.017442 -0.002185 -0.004868 8.23360 4.75750 2.31977 -0.008785 0.017949 -0.068118 6.84488 7.16092 2.31729 -0.008815 0.015395 -0.048750 5.45890 4.75861 2.30809 -0.016158 0.005295 -0.040348 15.15929 7.16098 2.31766 -0.008377 0.001585 -0.021435 9.61723 2.35888 2.32683 0.016463 -0.016644 -0.031747 13.77299 9.56354 2.32768 0.000288 -0.024924 -0.002733 6.84785 2.35918 2.32589 -0.021484 -0.008236 -0.039520 16.54567 9.55983 2.33428 0.009583 -0.012225 -0.007565 5.45737 3.14951 4.56607 -0.000224 0.012376 0.025440 4.06699 5.55554 4.54986 -0.002508 -0.002182 0.003407 2.67978 3.15196 4.57647 0.034276 0.009734 0.010896 12.38179 5.55358 4.57336 0.015100 -0.005922 -0.006502 6.84408 0.75590 4.58839 -0.001237 -0.012416 -0.005299 11.00302 7.95691 4.58260 0.002015 0.005725 0.009964 4.07358 0.75646 4.58293 -0.001808 0.020061 0.010093 13.77387 7.96527 4.57637 0.000410 -0.007294 -0.001225 9.62442 5.55351 4.56937 -0.008475 0.039901 -0.050977 8.24412 3.14598 4.57251 -0.030788 0.015894 -0.104943 6.84871 5.55924 4.54574 0.009703 0.007817 -0.003257 11.00972 3.14561 4.58014 0.025186 -0.012461 -0.037712 8.23201 7.97865 4.55919 -0.001322 -0.005800 0.013638 1.30220 0.75664 4.58745 0.000154 0.009793 -0.000048 5.45960 7.96287 4.58120 0.004881 -0.012577 -0.011658 9.61989 0.75409 4.59215 -0.001210 -0.005204 -0.007373 6.83936 3.93928 6.80107 0.042254 0.027163 0.121295 5.45531 1.54008 6.89224 0.002270 0.028921 -0.053857 4.04671 3.94184 6.83437 0.043619 0.037145 0.024125 8.23269 1.54243 6.88277 0.000056 0.030312 -0.002875 5.46022 6.36428 6.81549 -0.007593 -0.008687 0.017599 15.15559 8.75451 6.89430 -0.004481 0.002248 -0.018126 13.75198 6.36329 6.84066 0.029090 -0.008030 0.012808 12.38368 8.75458 6.88888 0.014711 0.006234 -0.004410 2.68072 1.54540 6.88746 0.007167 0.009354 -0.006324 12.38238 3.95125 6.88723 0.011434 0.000681 -0.038191 11.00178 1.54729 6.89586 0.000143 0.009011 -0.019691 9.63974 3.94615 6.84431 -0.038713 0.009712 0.001298 9.62152 8.76355 6.88589 -0.020503 -0.011988 -0.019437 8.25615 6.39199 6.81341 -0.016796 0.032934 -0.168667 6.84739 8.76388 6.89018 0.016355 -0.019947 -0.039392 11.00404 6.35460 6.89031 0.000776 0.021256 -0.041726 8.25855 4.01073 9.65864 -0.098164 0.192111 -1.749673 8.28204 5.47401 8.77760 0.256787 0.099457 -0.218891 5.54981 4.79564 9.52810 -0.272572 0.268744 -0.019328 4.73629 6.14403 9.48649 -0.016556 -0.223265 0.049963 7.70301 4.80684 9.23223 -0.105320 -0.295159 0.573723 4.70061 5.19887 9.22807 0.210757 0.016945 0.269613 8.39767 3.28661 10.89008 0.835539 0.460714 0.909087 6.40164 4.39893 11.65490 0.942891 0.965301 0.329511 7.84020 4.59304 11.38743 -1.905352 -1.699402 0.918365 ----------------------------------------------------------------------------------- total drift: -0.000228 -0.000081 0.011646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0971797251 eV energy without entropy= -454.0957278879 energy(sigma->0) = -454.09669578 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.215 7.202 7.792 2 0.375 0.214 7.203 7.792 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.376 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.199 7.836 22 0.366 0.274 7.197 7.838 23 0.365 0.273 7.198 7.837 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.840 26 0.366 0.274 7.198 7.839 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.199 7.838 29 0.366 0.275 7.197 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.366 0.276 7.194 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.198 7.840 42 0.367 0.276 7.198 7.842 43 0.368 0.276 7.199 7.843 44 0.367 0.276 7.198 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.198 7.838 49 0.368 0.216 7.216 7.800 50 0.374 0.212 7.207 7.793 51 0.366 0.213 7.209 7.788 52 0.375 0.214 7.205 7.793 53 0.368 0.217 7.212 7.797 54 0.375 0.213 7.205 7.793 55 0.377 0.215 7.208 7.800 56 0.376 0.216 7.201 7.792 57 0.376 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.213 7.808 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.224 7.834 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.101 0.834 0.376 2.311 66 1.157 0.673 0.344 2.174 67 1.153 0.624 0.343 2.120 68 1.169 0.621 0.346 2.136 69 0.151 0.635 0.000 0.786 70 0.148 0.638 0.000 0.785 71 0.154 0.626 0.000 0.780 72 0.155 0.621 0.000 0.776 73 0.527 0.686 0.095 1.307 -------------------------------------------------- tot 29.42 21.61 462.39 513.42 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): 5654.788 User time (sec): 4420.178 System time (sec): 1234.611 Elapsed time (sec): 5659.306 Maximum memory used (kb): 214588. Average memory used (kb): N/A Minor page faults: 294874 Major page faults: 9 Voluntary context switches: 3486