vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 16:48:13 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 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 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 26 2.76 39 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.75 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 41 2.76 45 2.76 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.545 0.400 0.329- 69 1.27 71 1.41 66 1.80 73 1.99 66 0.464 0.567 0.301- 69 1.08 65 1.80 62 2.15 60 2.75 67 0.246 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.434 0.517 0.327- 66 1.08 65 1.27 70 0.151 0.551 0.317- 68 0.98 67 0.99 71 0.596 0.341 0.373- 65 1.41 72 0.347 0.459 0.397- 73 0.472 0.470 0.392- 65 1.99 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660855820 0.662975580 0.000643820 0.411066050 0.913023550 0.000561800 0.410986160 0.663081410 0.000599110 0.160823960 0.913056250 0.000878810 0.910852870 0.412892690 0.000686100 0.911145350 0.162713200 0.001050030 0.661058850 0.412871100 0.000713330 0.160988390 0.163029120 0.000692890 0.910923260 0.912998400 0.001072390 0.910648540 0.663146250 0.000558490 0.660833240 0.912962540 0.000808070 0.160884480 0.663049060 0.000521680 0.661040550 0.162745370 0.000895470 0.411138500 0.412817580 0.000649770 0.411081610 0.162777940 0.000830620 0.160971970 0.412865750 0.000487490 0.744449760 0.745796590 0.079730200 0.744715340 0.495487730 0.079691380 0.494473890 0.746119480 0.079584070 0.994519920 0.495762150 0.079400370 0.494576660 0.995784610 0.079942200 0.244706970 0.245933880 0.079729900 0.244543190 0.996250520 0.079628090 0.994967520 0.245581530 0.079897900 0.494525090 0.495794980 0.079518770 0.244371620 0.745792660 0.079616830 0.244481100 0.495687410 0.079344670 0.994624710 0.745598920 0.079735560 0.744882770 0.245387690 0.079887620 0.744480090 0.995716000 0.080057380 0.494596640 0.245677170 0.079829690 0.994931470 0.995119760 0.080338920 0.328345980 0.328236420 0.157226730 0.077822110 0.578337330 0.156741840 0.077843740 0.328302310 0.157350510 0.827918480 0.578117440 0.157169480 0.578142310 0.078752230 0.157802720 0.578021880 0.828698520 0.157581450 0.327858540 0.078940580 0.157628580 0.827732770 0.829175430 0.157510090 0.578581890 0.578348230 0.157044770 0.578992510 0.328208680 0.157239330 0.328027100 0.578554520 0.156784760 0.828657440 0.327773390 0.157536200 0.327353030 0.830090300 0.156949420 0.077915610 0.078567550 0.157783320 0.078419670 0.827915250 0.158012340 0.828337650 0.078351450 0.157948970 0.412502930 0.409915880 0.235246180 0.411748680 0.160750760 0.236867160 0.160613210 0.409940990 0.235305680 0.661761810 0.161236530 0.237042180 0.161347540 0.660950440 0.235822570 0.910911450 0.911697840 0.237154430 0.909312060 0.662192130 0.235458310 0.661012030 0.911875610 0.236935760 0.161273710 0.160828600 0.236852640 0.910794710 0.411314170 0.236609530 0.911350060 0.161299950 0.237089280 0.662296090 0.411076450 0.236504240 0.411334080 0.911946970 0.236699080 0.411779080 0.663660100 0.234615540 0.161544370 0.911868690 0.236874850 0.661338170 0.661671660 0.236603600 0.545004710 0.399514430 0.329119510 0.464477880 0.567336990 0.301436510 0.245673030 0.508963170 0.330552440 0.101036970 0.645081280 0.330138180 0.434104480 0.517311060 0.327370960 0.150941130 0.550969570 0.317361840 0.595629510 0.341283880 0.373002090 0.346950440 0.458515010 0.397290180 0.472308920 0.470250800 0.391934740 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085582 0.66297558 0.00064382 0.41106605 0.91302355 0.00056180 0.41098616 0.66308141 0.00059911 0.16082396 0.91305625 0.00087881 0.91085287 0.41289269 0.00068610 0.91114535 0.16271320 0.00105003 0.66105885 0.41287110 0.00071333 0.16098839 0.16302912 0.00069289 0.91092326 0.91299840 0.00107239 0.91064854 0.66314625 0.00055849 0.66083324 0.91296254 0.00080807 0.16088448 0.66304906 0.00052168 0.66104055 0.16274537 0.00089547 0.41113850 0.41281758 0.00064977 0.41108161 0.16277794 0.00083062 0.16097197 0.41286575 0.00048749 0.74444976 0.74579659 0.07973020 0.74471534 0.49548773 0.07969138 0.49447389 0.74611948 0.07958407 0.99451992 0.49576215 0.07940037 0.49457666 0.99578461 0.07994220 0.24470697 0.24593388 0.07972990 0.24454319 0.99625052 0.07962809 0.99496752 0.24558153 0.07989790 0.49452509 0.49579498 0.07951877 0.24437162 0.74579266 0.07961683 0.24448110 0.49568741 0.07934467 0.99462471 0.74559892 0.07973556 0.74488277 0.24538769 0.07988762 0.74448009 0.99571600 0.08005738 0.49459664 0.24567717 0.07982969 0.99493147 0.99511976 0.08033892 0.32834598 0.32823642 0.15722673 0.07782211 0.57833733 0.15674184 0.07784374 0.32830231 0.15735051 0.82791848 0.57811744 0.15716948 0.57814231 0.07875223 0.15780272 0.57802188 0.82869852 0.15758145 0.32785854 0.07894058 0.15762858 0.82773277 0.82917543 0.15751009 0.57858189 0.57834823 0.15704477 0.57899251 0.32820868 0.15723933 0.32802710 0.57855452 0.15678476 0.82865744 0.32777339 0.15753620 0.32735303 0.83009030 0.15694942 0.07791561 0.07856755 0.15778332 0.07841967 0.82791525 0.15801234 0.82833765 0.07835145 0.15794897 0.41250293 0.40991588 0.23524618 0.41174868 0.16075076 0.23686716 0.16061321 0.40994099 0.23530568 0.66176181 0.16123653 0.23704218 0.16134754 0.66095044 0.23582257 0.91091145 0.91169784 0.23715443 0.90931206 0.66219213 0.23545831 0.66101203 0.91187561 0.23693576 0.16127371 0.16082860 0.23685264 0.91079471 0.41131417 0.23660953 0.91135006 0.16129995 0.23708928 0.66229609 0.41107645 0.23650424 0.41133408 0.91194697 0.23669908 0.41177908 0.66366010 0.23461554 0.16154437 0.91186869 0.23687485 0.66133817 0.66167166 0.23660360 0.54500471 0.39951443 0.32911951 0.46447788 0.56733699 0.30143651 0.24567303 0.50896317 0.33055244 0.10103697 0.64508128 0.33013818 0.43410448 0.51731106 0.32737096 0.15094113 0.55096957 0.31736184 0.59562951 0.34128388 0.37300209 0.34695044 0.45851501 0.39729018 0.47230892 0.47025080 0.39193474 position of ions in cartesian coordinates (Angst): 11.00201308 6.36558412 0.01870452 9.61874734 8.76642879 0.01632165 8.23232007 6.36660025 0.01740559 6.84451985 8.76674276 0.02553155 12.38738333 3.96440417 0.01993286 11.00376876 1.56229670 0.03050590 9.61782260 3.96419687 0.02072396 2.68860564 1.56533002 0.02013013 15.16047429 8.76618732 0.03115552 13.77238582 6.36722282 0.01622548 12.38755273 8.76584300 0.02347638 5.45928869 6.36628964 0.01515606 8.23106045 1.56260558 0.02601556 6.84668425 3.96368300 0.01887739 5.45997149 1.56291831 0.02413151 4.07338024 3.96414550 0.01416276 12.38792470 7.16079306 2.31635463 11.00329473 4.75744345 2.31522681 9.61825741 7.16389330 2.31210920 13.77437410 4.76007830 2.30677227 11.00340276 9.56106212 2.32251374 4.07636339 2.36134309 2.31634591 8.23388969 9.56553557 2.31338809 12.39247306 2.35795998 2.32122672 8.23116394 4.76039352 2.31021208 6.84358711 7.16075533 2.31306096 5.45835518 4.75936068 2.30515405 15.16049331 7.15889513 2.31651035 9.61873416 2.35609882 2.32092806 13.77367649 9.56040336 2.32586000 6.84544185 2.35887828 2.31924505 16.54710041 9.55467854 2.33403941 5.45990059 3.15157391 4.56781576 4.06878943 5.55292689 4.55372853 2.68297283 3.15220656 4.57141186 12.38381313 5.55081561 4.56615251 6.84636434 0.75614240 4.58454966 11.00231824 7.95677895 4.57812123 4.07253759 0.75795085 4.57949047 13.77348137 7.96135802 4.57604805 9.62072292 5.55303155 4.56252938 8.23863956 3.15130757 4.56818182 6.84399085 5.55501225 4.55497546 11.00423640 3.14712812 4.57680661 8.23089330 7.97014218 4.55975923 1.29937771 0.75436919 4.58398604 5.45893701 7.94925836 4.59063962 9.61803309 0.75229429 4.58879857 6.84572612 3.93582222 6.83446897 5.45612966 1.54345426 6.88156235 4.05318944 3.93606331 6.83619759 8.23069281 1.54811840 6.88664710 5.45278900 6.34613967 6.85121449 15.15313377 8.75369994 6.88990824 13.75227929 6.35806180 6.84063186 12.38350961 8.75540681 6.88355535 2.67957048 1.54420165 6.88114051 12.37798807 3.94924795 6.87407758 10.99820408 1.54872733 6.88801547 9.62159120 3.94696547 6.87101865 9.61575099 8.75609197 6.87667922 8.24431904 6.37215657 6.81614736 6.84592378 8.75534036 6.88178576 11.00013263 6.35306449 6.87390530 8.25710005 3.83595232 9.56171564 8.29462305 5.44730673 8.75745772 5.54516349 4.88682837 9.60334571 4.69616192 6.19377135 9.59131046 7.68056003 4.96698094 9.51091605 4.72774083 5.29015435 9.22012697 8.49557400 3.27684958 10.83661044 6.38835909 4.40244853 11.54223804 7.84325264 4.51513015 11.38664959 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4225137E+04 (-0.2538212E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.678207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739260 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -404040.53731324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74582821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00326668 eigenvalues EBANDS = 2478.00415237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.13650750 eV energy without entropy = 4225.13324083 energy(sigma->0) = 4225.13541861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327743E+04 (-0.3925352E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.678207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739260 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -404040.53731324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74582821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00420783 eigenvalues EBANDS = -1849.74017086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.60687458 eV energy without entropy = -102.61108241 energy(sigma->0) = -102.60827719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3228925E+03 (-0.3022876E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.678207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739260 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -404040.53731324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74582821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00294697 eigenvalues EBANDS = -2172.63142110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.49938567 eV energy without entropy = -425.50233264 energy(sigma->0) = -425.50036799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8674460E+01 (-0.8543478E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.678207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739260 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -404040.53731324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74582821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00640502 eigenvalues EBANDS = -2181.30933901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.17384553 eV energy without entropy = -434.18025055 energy(sigma->0) = -434.17598054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2981840E+00 (-0.2973041E+00) number of electron 674.0000009 magnetization 69.8575558 augmentation part 188.3330715 magnetization 53.8137228 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.678207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99170E+01 rms(broyden)= 0.99167E+01 rms(prec ) = 0.99911E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739260 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -404040.53731324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74582821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00665898 eigenvalues EBANDS = -2181.60777694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47202951 eV energy without entropy = -434.47868849 energy(sigma->0) = -434.47424917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9684 total energy-change (2. order) : 0.4988129E+02 (-0.1109207E+02) number of electron 674.0000009 magnetization 67.0921184 augmentation part 199.1695098 magnetization 49.8879263 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.696623 electrons x Angstroem Tr[quadrupol] -14383.293789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014197 eV added-field ion interaction 5.941306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71907E+01 rms(broyden)= 0.71903E+01 rms(prec ) = 0.76741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57941950 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403221.75915000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.88697548 PAW double counting = 52026.20817840 -50317.98055016 entropy T*S EENTRO = 0.01865831 eigenvalues EBANDS = -2871.95553114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.59074243 eV energy without entropy = -384.60940073 energy(sigma->0) = -384.59696186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.3858217E+03 (-0.4052873E+02) number of electron 674.0000008 magnetization 65.5329060 augmentation part 182.2563630 magnetization 48.4621523 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.095382 electrons x Angstroem Tr[quadrupol] -14400.170159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.086939 eV added-field ion interaction -106.544861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15273E+02 rms(broyden)= 0.15272E+02 rms(prec ) = 0.20026E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6049 1.0728 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.02051142 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403984.03059827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.77653453 PAW double counting = 56005.86715153 -54331.88990594 entropy T*S EENTRO = 0.00271186 eigenvalues EBANDS = -2338.57010624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -770.41244393 eV energy without entropy = -770.41515579 energy(sigma->0) = -770.41334788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9979 total energy-change (2. order) : 0.2771887E+03 (-0.9999718E+01) number of electron 674.0000009 magnetization 62.7373988 augmentation part 195.8462841 magnetization 50.7399343 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.827907 electrons x Angstroem Tr[quadrupol] -14398.392070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097749 eV added-field ion interaction 48.312448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90465E+01 rms(broyden)= 0.90462E+01 rms(prec ) = 0.10146E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 1.4052 0.3207 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.86701028 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403764.66931889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91087303 PAW double counting = 58026.62838109 -56376.91224368 entropy T*S EENTRO = -0.01013747 eigenvalues EBANDS = -2412.44957993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.22375839 eV energy without entropy = -493.21362092 energy(sigma->0) = -493.22037923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.5961481E+02 (-0.6811562E+01) number of electron 674.0000009 magnetization 60.5396078 augmentation part 199.8421326 magnetization 50.3574261 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.838908 electrons x Angstroem Tr[quadrupol] -14378.836534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020589 eV added-field ion interaction -17.166773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63566E+01 rms(broyden)= 0.63564E+01 rms(prec ) = 0.86415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 1.6454 0.6377 0.3622 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46494929 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403147.31356530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57556823 PAW double counting = 60685.45765902 -59064.46948300 entropy T*S EENTRO = -0.00090504 eigenvalues EBANDS = -2880.73443031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.60894992 eV energy without entropy = -433.60804488 energy(sigma->0) = -433.60864824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) : 0.6149848E+02 (-0.3338588E+01) number of electron 674.0000009 magnetization 58.4206311 augmentation part 199.6187636 magnetization 42.7825824 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.460777 electrons x Angstroem Tr[quadrupol] -14406.106249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062427 eV added-field ion interaction -38.609025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22972E+01 rms(broyden)= 0.22967E+01 rms(prec ) = 0.28313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.8117 0.6511 0.6511 0.3260 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.98085892 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403811.67544411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50042241 PAW double counting = 60789.67490318 -59162.03886086 entropy T*S EENTRO = -0.02007436 eigenvalues EBANDS = -2141.94353166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.11046931 eV energy without entropy = -372.09039495 energy(sigma->0) = -372.10377786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.5526077E+00 (-0.1571944E+01) number of electron 674.0000009 magnetization 56.8479040 augmentation part 201.1711503 magnetization 40.3240224 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.313503 electrons x Angstroem Tr[quadrupol] -14401.425623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002875 eV added-field ion interaction -11.092174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29005E+01 rms(broyden)= 0.29001E+01 rms(prec ) = 0.33190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.0909 0.6803 0.5013 0.5013 0.2913 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.55726180 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403652.22940862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10920821 PAW double counting = 61341.36769318 -59718.10768184 entropy T*S EENTRO = -0.00425349 eigenvalues EBANDS = -2324.76715347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.66307704 eV energy without entropy = -372.65882355 energy(sigma->0) = -372.66165921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) : 0.8295231E-01 (-0.3786877E+00) number of electron 674.0000010 magnetization 55.3198485 augmentation part 201.1097756 magnetization 37.6029176 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.192470 electrons x Angstroem Tr[quadrupol] -14401.598286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001084 eV added-field ion interaction 9.106871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22041E+01 rms(broyden)= 0.22040E+01 rms(prec ) = 0.28247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 2.1710 0.7036 0.5425 0.5425 0.1233 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.75809847 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403660.32706552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.26829429 PAW double counting = 61875.28031069 -60256.49720567 entropy T*S EENTRO = 0.00602988 eigenvalues EBANDS = -2331.47984405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.58012473 eV energy without entropy = -372.58615461 energy(sigma->0) = -372.58213469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) :-0.1917087E+01 (-0.2622202E+00) number of electron 674.0000009 magnetization 53.7236469 augmentation part 200.8235982 magnetization 37.8414961 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.135971 electrons x Angstroem Tr[quadrupol] -14398.394650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 5.622196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14236E+01 rms(broyden)= 0.14235E+01 rms(prec ) = 0.15130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 2.1040 0.7237 0.7237 0.6038 0.6038 0.1233 0.2717 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27396572 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403618.68256082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99852136 PAW double counting = 62214.02076330 -60598.17225383 entropy T*S EENTRO = -0.00306255 eigenvalues EBANDS = -2365.34384257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49721219 eV energy without entropy = -374.49414965 energy(sigma->0) = -374.49619135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.6112373E+01 (-0.1673131E+00) number of electron 674.0000009 magnetization 52.5057578 augmentation part 200.6949149 magnetization 36.5862263 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.079975 electrons x Angstroem Tr[quadrupol] -14395.625295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 2.113774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16237E+01 rms(broyden)= 0.16237E+01 rms(prec ) = 0.19765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 2.0124 0.9309 0.9309 0.5217 0.5217 0.1233 0.2764 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76589802 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403580.43870268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.66379622 PAW double counting = 62105.74153592 -60487.76173715 entropy T*S EENTRO = -0.00537552 eigenvalues EBANDS = -2404.98625691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.60958490 eV energy without entropy = -380.60420938 energy(sigma->0) = -380.60779306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.1679161E+01 (-0.9325560E-01) number of electron 674.0000009 magnetization 49.8657586 augmentation part 200.5087163 magnetization 33.8814400 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.115089 electrons x Angstroem Tr[quadrupol] -14395.661683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 2.355098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12848E+01 rms(broyden)= 0.12848E+01 rms(prec ) = 0.15910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 1.8864 1.2578 1.2578 0.5025 0.5025 0.5467 0.1233 0.3266 0.3266 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.00702118 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403590.53112203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.75879493 PAW double counting = 61929.61613789 -60308.68597243 entropy T*S EENTRO = -0.00534999 eigenvalues EBANDS = -2398.85951215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28874541 eV energy without entropy = -382.28339542 energy(sigma->0) = -382.28696208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.6084790E+01 (-0.2045049E+00) number of electron 674.0000009 magnetization 47.3690129 augmentation part 200.2382113 magnetization 32.2377284 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.328974 electrons x Angstroem Tr[quadrupol] -14395.154083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003166 eV added-field ion interaction 5.750342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11628E+01 rms(broyden)= 0.11628E+01 rms(prec ) = 0.13274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.8646 1.8646 1.0758 0.7110 0.5271 0.5271 0.1233 0.3453 0.2964 0.2645 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39948668 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403594.63363246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.62412622 PAW double counting = 61922.16447057 -60299.88250914 entropy T*S EENTRO = -0.00548663 eigenvalues EBANDS = -2401.45124748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37353508 eV energy without entropy = -388.36804845 energy(sigma->0) = -388.37170620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.3121841E+01 (-0.9757629E-01) number of electron 674.0000009 magnetization 45.7718694 augmentation part 200.1936026 magnetization 31.0877600 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.460695 electrons x Angstroem Tr[quadrupol] -14395.171161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006209 eV added-field ion interaction 21.798181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76371E+00 rms(broyden)= 0.76369E+00 rms(prec ) = 0.84003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 1.9528 1.9528 0.9535 0.8042 0.5471 0.5471 0.4765 0.1233 0.2966 0.2966 0.2945 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.44428291 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403581.89713509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.04289013 PAW double counting = 61985.68877459 -60363.69897028 entropy T*S EENTRO = -0.00501356 eigenvalues EBANDS = -2430.48146198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.49537608 eV energy without entropy = -391.49036252 energy(sigma->0) = -391.49370490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) :-0.2349923E+01 (-0.3043677E-01) number of electron 674.0000009 magnetization 43.8255360 augmentation part 200.2691464 magnetization 29.6826300 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.477989 electrons x Angstroem Tr[quadrupol] -14394.822002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006684 eV added-field ion interaction 31.173303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75530E+00 rms(broyden)= 0.75530E+00 rms(prec ) = 0.84650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 2.0143 2.0143 0.9085 0.9085 0.5564 0.5564 0.5170 0.5170 0.1233 0.3298 0.3298 0.2457 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.81893034 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403561.40080819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.16900379 PAW double counting = 61977.11744032 -60355.33222614 entropy T*S EENTRO = -0.00920667 eigenvalues EBANDS = -2460.61969021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.84529957 eV energy without entropy = -393.83609290 energy(sigma->0) = -393.84223068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.2032285E+01 (-0.3849334E-01) number of electron 674.0000009 magnetization 40.2661379 augmentation part 200.3298786 magnetization 26.9311662 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.510575 electrons x Angstroem Tr[quadrupol] -14394.246306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007626 eV added-field ion interaction 33.298484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73981E+00 rms(broyden)= 0.73981E+00 rms(prec ) = 0.83526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 2.5077 1.7503 1.2897 1.2897 0.5320 0.5320 0.6302 0.6302 0.1233 0.3149 0.3149 0.2726 0.2613 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.94316898 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403544.85677884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.78902142 PAW double counting = 61948.61061608 -60326.77665049 entropy T*S EENTRO = -0.01304272 eigenvalues EBANDS = -2479.98517631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.87758470 eV energy without entropy = -395.86454198 energy(sigma->0) = -395.87323712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12094 total energy-change (2. order) :-0.3176294E+01 (-0.9697013E-01) number of electron 674.0000009 magnetization 36.8207723 augmentation part 200.3524180 magnetization 24.8517854 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.581074 electrons x Angstroem Tr[quadrupol] -14393.896050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009878 eV added-field ion interaction 34.428810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66530E+00 rms(broyden)= 0.66529E+00 rms(prec ) = 0.71781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 2.7514 1.8613 1.4485 1.4485 0.6564 0.6564 0.5318 0.5318 0.1233 0.3704 0.2951 0.2951 0.2797 0.2047 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.07124329 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403535.45061664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.59750513 PAW double counting = 61890.57324306 -60268.30840578 entropy T*S EENTRO = -0.01242985 eigenvalues EBANDS = -2491.93567469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.05387830 eV energy without entropy = -399.04144845 energy(sigma->0) = -399.04973502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.3094898E+01 (-0.7813556E-01) number of electron 674.0000009 magnetization 30.5783127 augmentation part 200.2798855 magnetization 19.7428502 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.596995 electrons x Angstroem Tr[quadrupol] -14393.963077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010427 eV added-field ion interaction 35.372174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51286E+00 rms(broyden)= 0.51285E+00 rms(prec ) = 0.53311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 3.9426 2.3176 1.5553 1.5553 0.7361 0.7361 0.5370 0.5370 0.5615 0.1233 0.3161 0.3161 0.3169 0.2535 0.2055 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.01405850 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403535.57763033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.26765929 PAW double counting = 61819.04552692 -60196.09054444 entropy T*S EENTRO = -0.01352137 eigenvalues EBANDS = -2494.20558181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.14877606 eV energy without entropy = -402.13525469 energy(sigma->0) = -402.14426894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13278 total energy-change (2. order) :-0.5347185E+01 (-0.1943962E+00) number of electron 674.0000009 magnetization 25.4559567 augmentation part 200.0524955 magnetization 16.8934597 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.526558 electrons x Angstroem Tr[quadrupol] -14394.173983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008111 eV added-field ion interaction 20.201398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47022E+00 rms(broyden)= 0.47020E+00 rms(prec ) = 0.48173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 5.0870 2.4254 1.5829 1.5829 0.7660 0.7660 0.5373 0.5373 0.5285 0.1233 0.4047 0.3064 0.3064 0.2898 0.2576 0.2057 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.84559795 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403550.54080469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06654221 PAW double counting = 61639.89463088 -60015.39223849 entropy T*S EENTRO = -0.01905819 eigenvalues EBANDS = -2466.76188810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49596123 eV energy without entropy = -407.47690304 energy(sigma->0) = -407.48960850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12563 total energy-change (2. order) :-0.2988509E+01 (-0.1093133E+00) number of electron 674.0000009 magnetization 23.9849418 augmentation part 199.9236102 magnetization 17.6080355 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.396714 electrons x Angstroem Tr[quadrupol] -14395.268093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004604 eV added-field ion interaction 14.036272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47260E+00 rms(broyden)= 0.47259E+00 rms(prec ) = 0.47829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 5.1553 2.4543 1.5936 1.5936 0.7691 0.7691 0.5373 0.5373 0.5061 0.4171 0.1233 0.3056 0.3056 0.2789 0.2635 0.2058 0.2001 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.68397852 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403566.49000575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64423297 PAW double counting = 61505.90052381 -59880.55028157 entropy T*S EENTRO = -0.03034891 eigenvalues EBANDS = -2446.05382604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48446977 eV energy without entropy = -410.45412086 energy(sigma->0) = -410.47435346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.7201484E+00 (-0.1068108E-01) number of electron 674.0000009 magnetization 25.2285457 augmentation part 199.8913531 magnetization 19.6189207 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.325228 electrons x Angstroem Tr[quadrupol] -14395.749054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003094 eV added-field ion interaction 9.566301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47616E+00 rms(broyden)= 0.47615E+00 rms(prec ) = 0.47971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 5.0858 2.3778 1.5592 1.5592 0.6319 0.7750 0.7750 0.5370 0.5370 0.5135 0.5135 0.1233 0.3091 0.3091 0.3045 0.2638 0.2416 0.2056 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.21551763 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403574.48171809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01259342 PAW double counting = 61475.64532252 -59850.23437948 entropy T*S EENTRO = -0.03147315 eigenvalues EBANDS = -2433.74173818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20461814 eV energy without entropy = -411.17314499 energy(sigma->0) = -411.19412709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.4331706E+00 (-0.4323284E-02) number of electron 674.0000009 magnetization 27.7111951 augmentation part 199.9184820 magnetization 21.3592247 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.380169 electrons x Angstroem Tr[quadrupol] -14395.097037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004228 eV added-field ion interaction 10.048057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47694E+00 rms(broyden)= 0.47694E+00 rms(prec ) = 0.48415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 5.0629 2.3122 1.6308 1.5222 1.5222 0.7890 0.7890 0.5367 0.5367 0.5591 0.5591 0.1233 0.3153 0.3153 0.3020 0.3020 0.2526 0.2205 0.2059 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69613997 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403565.82292719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42572140 PAW double counting = 61496.80629547 -59871.40116773 entropy T*S EENTRO = -0.03059975 eigenvalues EBANDS = -2442.85616691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77144756 eV energy without entropy = -410.74084781 energy(sigma->0) = -410.76124764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) : 0.7268089E+00 (-0.1336523E-01) number of electron 674.0000009 magnetization 31.5770778 augmentation part 199.9652039 magnetization 23.7497142 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.477768 electrons x Angstroem Tr[quadrupol] -14394.086580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006678 eV added-field ion interaction 14.053116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45706E+00 rms(broyden)= 0.45705E+00 rms(prec ) = 0.46622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 5.2096 3.2433 2.2877 1.5106 1.5106 0.8471 0.8471 0.5362 0.5362 0.6083 0.6083 0.4785 0.1233 0.3119 0.3119 0.3155 0.2652 0.2506 0.2058 0.1960 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.69874874 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403549.46328881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20151354 PAW double counting = 61536.17524487 -59910.81347412 entropy T*S EENTRO = -0.01984421 eigenvalues EBANDS = -2463.23479587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04463867 eV energy without entropy = -410.02479446 energy(sigma->0) = -410.03802393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12009 total energy-change (2. order) : 0.5064936E+00 (-0.1732156E-01) number of electron 674.0000009 magnetization 35.5779508 augmentation part 199.9964694 magnetization 26.1532400 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.584215 electrons x Angstroem Tr[quadrupol] -14392.827096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009985 eV added-field ion interaction 17.184170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50009E+00 rms(broyden)= 0.50008E+00 rms(prec ) = 0.50726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 5.1900 4.9667 2.3464 1.5162 1.5162 0.8867 0.8867 0.5361 0.5361 0.6229 0.6229 0.5208 0.1233 0.3349 0.3089 0.3089 0.2902 0.2539 0.2307 0.2055 0.1954 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82649588 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403529.26645732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96327714 PAW double counting = 61587.02676585 -59961.81869025 entropy T*S EENTRO = -0.00916485 eigenvalues EBANDS = -2486.67162875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53814512 eV energy without entropy = -409.52898027 energy(sigma->0) = -409.53509017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) : 0.5282193E+00 (-0.1060798E-01) number of electron 674.0000009 magnetization 23.2931269 augmentation part 200.0086199 magnetization 12.9075036 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.694903 electrons x Angstroem Tr[quadrupol] -14391.385415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014127 eV added-field ion interaction 18.366609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66049E+00 rms(broyden)= 0.66048E+00 rms(prec ) = 0.67098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 7.2596 2.2853 1.5977 1.5977 1.5969 1.5969 0.9128 0.9128 0.5363 0.5363 0.6417 0.6417 0.6212 0.1233 0.3417 0.3116 0.3116 0.3063 0.2552 0.2454 0.2057 0.1958 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.00479330 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403508.70830471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82072334 PAW double counting = 61612.05835705 -59986.73624415 entropy T*S EENTRO = -0.00521316 eigenvalues EBANDS = -2508.85529469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00992585 eV energy without entropy = -409.00471269 energy(sigma->0) = -409.00818813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14874 total energy-change (2. order) :-0.2037644E+01 (-0.1280055E+00) number of electron 674.0000009 magnetization 13.8661499 augmentation part 199.9549353 magnetization 7.6974554 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.261892 electrons x Angstroem Tr[quadrupol] -14396.262794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002007 eV added-field ion interaction 6.921943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54917E+00 rms(broyden)= 0.54913E+00 rms(prec ) = 0.56072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 11.3906 2.2787 1.8426 1.8426 1.7263 1.7263 0.9682 0.9682 0.5365 0.5365 0.6589 0.6589 0.5949 0.4057 0.1233 0.3153 0.3153 0.3007 0.3007 0.2569 0.2450 0.2057 0.1957 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57224699 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403576.74034982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42821148 PAW double counting = 61495.64942799 -59870.75030688 entropy T*S EENTRO = -0.02983055 eigenvalues EBANDS = -2428.58822588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04756950 eV energy without entropy = -411.01773894 energy(sigma->0) = -411.03762598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14673 total energy-change (2. order) :-0.7325417E+00 (-0.8210287E-01) number of electron 674.0000009 magnetization 7.7810248 augmentation part 199.8893565 magnetization 5.5770260 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050788 electrons x Angstroem Tr[quadrupol] -14400.218917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.160767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63669E+00 rms(broyden)= 0.63666E+00 rms(prec ) = 0.66785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 14.6572 2.2525 1.8510 1.8510 1.8153 1.8153 0.9642 0.9642 0.5365 0.5365 0.6575 0.6575 0.5328 0.5328 0.1233 0.3195 0.3195 0.3079 0.3079 0.2592 0.2486 0.2056 0.2178 0.1956 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49146838 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403629.67278564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72547818 PAW double counting = 61388.29331232 -59763.67400847 entropy T*S EENTRO = -0.00337667 eigenvalues EBANDS = -2365.35145651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78011122 eV energy without entropy = -411.77673455 energy(sigma->0) = -411.77898566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12796 total energy-change (2. order) :-0.1334082E+01 (-0.2471724E-01) number of electron 674.0000009 magnetization 3.5855801 augmentation part 199.8760440 magnetization 2.4589252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.290743 electrons x Angstroem Tr[quadrupol] -14402.469719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002473 eV added-field ion interaction -11.154354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44191E+00 rms(broyden)= 0.44189E+00 rms(prec ) = 0.46137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 16.0388 2.2251 1.9121 1.9121 1.7688 1.7688 0.9181 0.9181 0.5365 0.5365 0.6392 0.6392 0.6054 0.6054 0.1233 0.3310 0.3310 0.2998 0.2998 0.2956 0.2531 0.2404 0.2057 0.1959 0.1767 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49548414 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403658.71429286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37012295 PAW double counting = 61341.07026242 -59716.74796686 entropy T*S EENTRO = 0.01667224 eigenvalues EBANDS = -2328.01573269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11419346 eV energy without entropy = -413.13086570 energy(sigma->0) = -413.11975087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.3769687E+00 (-0.8071652E-02) number of electron 674.0000009 magnetization 3.7629934 augmentation part 199.8935046 magnetization 3.2155797 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.388076 electrons x Angstroem Tr[quadrupol] -14403.375053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004406 eV added-field ion interaction -24.151512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34351E+00 rms(broyden)= 0.34351E+00 rms(prec ) = 0.36215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 16.2147 2.1641 2.0170 2.0170 1.7405 1.7405 0.8286 0.8286 0.8201 0.6885 0.6885 0.5361 0.5361 0.5178 0.5178 0.4249 0.1233 0.3154 0.3154 0.3003 0.3003 0.2561 0.2449 0.2057 0.1957 0.1747 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.49639309 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403674.22812043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92862370 PAW double counting = 61327.60724118 -59703.66823941 entropy T*S EENTRO = 0.00375998 eigenvalues EBANDS = -2299.04207741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49116213 eV energy without entropy = -413.49492211 energy(sigma->0) = -413.49241546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.2496578E+00 (-0.1393421E-02) number of electron 674.0000009 magnetization 4.2669586 augmentation part 199.9181948 magnetization 3.7347021 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.376850 electrons x Angstroem Tr[quadrupol] -14402.938529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction -27.950380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30485E+00 rms(broyden)= 0.30485E+00 rms(prec ) = 0.32236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 18.8973 2.0471 2.0471 2.1293 2.1293 1.6680 1.0057 1.0057 1.0022 1.0022 0.5364 0.5364 0.6360 0.6360 0.5577 0.5577 0.1233 0.3407 0.3131 0.3131 0.3107 0.2925 0.2552 0.2442 0.2057 0.1957 0.1758 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.69777663 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403666.17924088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59936900 PAW double counting = 61361.61481173 -59738.12222862 entropy T*S EENTRO = 0.00296585 eigenvalues EBANDS = -2302.76553083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74081993 eV energy without entropy = -413.74378578 energy(sigma->0) = -413.74180855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.6754810E+00 (-0.4158654E-02) number of electron 674.0000009 magnetization 3.8335526 augmentation part 199.9936740 magnetization 3.2130212 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.400757 electrons x Angstroem Tr[quadrupol] -14402.888554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004699 eV added-field ion interaction -16.570734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27339E+00 rms(broyden)= 0.27338E+00 rms(prec ) = 0.29658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 20.3116 2.2751 2.2751 2.0372 2.0372 1.4631 1.1147 1.1147 0.9817 0.9817 0.5364 0.5364 0.6516 0.6516 0.5431 0.5431 0.1233 0.3334 0.3334 0.3108 0.3108 0.2965 0.2542 0.2447 0.2490 0.2057 0.1957 0.1758 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.07687802 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403638.60690825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69009186 PAW double counting = 61424.76213049 -59802.22312168 entropy T*S EENTRO = 0.00354260 eigenvalues EBANDS = -2340.53017111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41630089 eV energy without entropy = -414.41984349 energy(sigma->0) = -414.41748176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.1727321E+00 (-0.1638485E-02) number of electron 674.0000009 magnetization 3.3881678 augmentation part 200.0202424 magnetization 2.8319803 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.400395 electrons x Angstroem Tr[quadrupol] -14403.051946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004690 eV added-field ion interaction -10.582635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21894E+00 rms(broyden)= 0.21894E+00 rms(prec ) = 0.23383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 21.2612 2.3404 2.3404 1.9478 1.9478 1.4761 1.2051 1.2051 0.9843 0.9843 0.5364 0.5364 0.6730 0.6730 0.5708 0.4895 0.4895 0.1233 0.3620 0.3133 0.3133 0.2968 0.2968 0.2555 0.2444 0.2057 0.1957 0.1905 0.1758 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06498638 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403629.41274519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39194243 PAW double counting = 61435.10743808 -59812.84901944 entropy T*S EENTRO = 0.00321530 eigenvalues EBANDS = -2355.30610774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58903299 eV energy without entropy = -414.59224829 energy(sigma->0) = -414.59010475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.1568363E+00 (-0.9049298E-03) number of electron 674.0000009 magnetization 3.1233480 augmentation part 200.0328720 magnetization 2.6458125 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.377614 electrons x Angstroem Tr[quadrupol] -14403.130046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004172 eV added-field ion interaction -6.600542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19188E+00 rms(broyden)= 0.19188E+00 rms(prec ) = 0.20764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 21.9716 2.4651 2.4651 1.8021 1.8021 1.5532 1.1971 1.1971 1.1446 1.1446 0.7227 0.7227 0.5364 0.5364 0.6146 0.5368 0.5368 0.1233 0.3706 0.3149 0.3149 0.3020 0.3020 0.2842 0.2550 0.2440 0.2057 0.1957 0.1758 0.1706 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04759707 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403623.94366599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16977900 PAW double counting = 61438.19390105 -59816.05330463 entropy T*S EENTRO = 0.00258521 eigenvalues EBANDS = -2364.57401818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74586928 eV energy without entropy = -414.74845450 energy(sigma->0) = -414.74673102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.1989555E+00 (-0.1205569E-02) number of electron 674.0000009 magnetization 3.1277580 augmentation part 200.0545823 magnetization 2.6973495 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.302079 electrons x Angstroem Tr[quadrupol] -14402.249697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002670 eV added-field ion interaction -14.293141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17085E+00 rms(broyden)= 0.17085E+00 rms(prec ) = 0.19920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 22.2287 2.5220 2.5220 1.7170 1.7170 1.6880 1.3672 1.3672 1.0224 1.0224 0.7523 0.7523 0.5364 0.5364 0.6079 0.6079 0.5400 0.5095 0.1233 0.3452 0.3134 0.3134 0.3042 0.3042 0.2640 0.2557 0.2442 0.2057 0.1957 0.1758 0.1700 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.35650043 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403609.02762427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86630490 PAW double counting = 61451.40193943 -59829.47906407 entropy T*S EENTRO = 0.00148397 eigenvalues EBANDS = -2371.47562239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94482482 eV energy without entropy = -414.94630879 energy(sigma->0) = -414.94531948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.1064200E+00 (-0.7172901E-03) number of electron 674.0000009 magnetization 2.8491681 augmentation part 200.0760090 magnetization 2.4066428 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.286374 electrons x Angstroem Tr[quadrupol] -14401.827858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002399 eV added-field ion interaction -8.423441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12487E+00 rms(broyden)= 0.12487E+00 rms(prec ) = 0.13033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 22.6102 2.4984 2.4984 2.1459 1.6650 1.6650 1.5077 1.5077 0.9809 0.9809 0.8410 0.8410 0.5364 0.5364 0.6468 0.6468 0.5437 0.5437 0.1233 0.3543 0.3135 0.3135 0.3131 0.3131 0.2832 0.2567 0.2439 0.2507 0.2057 0.1957 0.1758 0.1699 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22647038 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403590.86836699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66442839 PAW double counting = 61460.14454664 -59838.34870926 entropy T*S EENTRO = 0.00155396 eigenvalues EBANDS = -2395.28242509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05124479 eV energy without entropy = -415.05279875 energy(sigma->0) = -415.05176278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.2660479E+00 (-0.7740573E-03) number of electron 674.0000009 magnetization 2.5119454 augmentation part 200.0997140 magnetization 2.1097491 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.222936 electrons x Angstroem Tr[quadrupol] -14400.679299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction -11.213547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11138E+00 rms(broyden)= 0.11138E+00 rms(prec ) = 0.11613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 22.8216 2.6998 2.6998 2.3332 1.6795 1.6795 1.5131 1.5131 0.9881 0.9881 0.8792 0.8792 0.5364 0.5364 0.6556 0.6556 0.5465 0.4569 0.4569 0.1233 0.3471 0.3110 0.3110 0.3246 0.3246 0.2885 0.2560 0.2449 0.2449 0.2057 0.1957 0.1758 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43731021 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403565.32180203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31697912 PAW double counting = 61454.82611938 -59832.96652910 entropy T*S EENTRO = 0.00153051 eigenvalues EBANDS = -2418.02215797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31729270 eV energy without entropy = -415.31882321 energy(sigma->0) = -415.31780287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.9970140E-01 (-0.5147809E-03) number of electron 674.0000009 magnetization 1.9948960 augmentation part 200.1130661 magnetization 1.6453691 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.173092 electrons x Angstroem Tr[quadrupol] -14399.951995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000877 eV added-field ion interaction -10.255763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99271E-01 rms(broyden)= 0.99270E-01 rms(prec ) = 0.10497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 22.9587 3.1728 3.1728 2.3450 1.7247 1.7247 1.4993 1.4993 0.9170 0.9170 1.0007 1.0007 0.5364 0.5364 0.6838 0.6838 0.6128 0.5467 0.5467 0.1233 0.3645 0.3124 0.3124 0.3241 0.3241 0.2906 0.2592 0.2536 0.2443 0.2057 0.1957 0.1758 0.1831 0.1696 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39567108 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403546.42677411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15965071 PAW double counting = 61456.88318852 -59835.00541142 entropy T*S EENTRO = 0.00095764 eigenvalues EBANDS = -2437.83553371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41699410 eV energy without entropy = -415.41795175 energy(sigma->0) = -415.41731332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.8757931E-01 (-0.1127650E-02) number of electron 674.0000009 magnetization 1.6786705 augmentation part 200.1342075 magnetization 1.4066467 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.095048 electrons x Angstroem Tr[quadrupol] -14398.867976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -5.348055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66327E-01 rms(broyden)= 0.66323E-01 rms(prec ) = 0.69735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 22.9730 3.5340 3.5340 2.2552 1.7451 1.7451 1.4850 1.4850 1.1111 0.9377 0.9377 0.8939 0.7643 0.7643 0.5364 0.5364 0.5954 0.5954 0.5645 0.4319 0.1233 0.3320 0.3320 0.3112 0.3112 0.3117 0.2877 0.2560 0.2443 0.2481 0.2057 0.1957 0.1758 0.1660 0.1710 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30399151 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403515.00210906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97592367 PAW double counting = 61472.99717229 -59851.19490053 entropy T*S EENTRO = -0.00011685 eigenvalues EBANDS = -2473.99579165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50457342 eV energy without entropy = -415.50445657 energy(sigma->0) = -415.50453447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11863 total energy-change (2. order) :-0.6501963E-01 (-0.8104391E-03) number of electron 674.0000009 magnetization 1.0529331 augmentation part 200.1510473 magnetization 0.8194574 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.026412 electrons x Angstroem Tr[quadrupol] -14397.860869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.328514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52076E-01 rms(broyden)= 0.52072E-01 rms(prec ) = 0.54101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 23.2357 3.7295 3.7295 2.2713 1.7646 1.7646 1.7997 1.3057 1.3057 0.9448 0.9448 0.8940 0.8940 0.8128 0.5364 0.5364 0.6580 0.6580 0.5235 0.5235 0.1233 0.3723 0.3599 0.3126 0.3126 0.3066 0.3016 0.2756 0.2559 0.2447 0.2458 0.2057 0.1957 0.1758 0.1657 0.1703 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32377670 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403487.56678134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83133790 PAW double counting = 61492.85970379 -59871.16826553 entropy T*S EENTRO = -0.00081187 eigenvalues EBANDS = -2505.25980988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56959304 eV energy without entropy = -415.56878117 energy(sigma->0) = -415.56932242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.7818840E-01 (-0.1221432E-02) number of electron 674.0000009 magnetization 0.3611456 augmentation part 200.1753147 magnetization 0.2215445 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.054767 electrons x Angstroem Tr[quadrupol] -14396.378170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 2.427964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43780E-01 rms(broyden)= 0.43775E-01 rms(prec ) = 0.50011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 23.9614 5.0447 2.7134 2.7134 2.4424 1.7741 1.7741 1.3563 1.3563 0.9171 0.9171 0.9260 0.9260 0.8971 0.5364 0.5364 0.6698 0.6698 0.5567 0.5567 0.5390 0.1233 0.3485 0.3485 0.3120 0.3120 0.3140 0.2922 0.2755 0.2556 0.2444 0.2444 0.2057 0.1957 0.1758 0.1702 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08018675 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403449.57329791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65375268 PAW double counting = 61510.69554807 -59889.08208867 entropy T*S EENTRO = -0.00109671 eigenvalues EBANDS = -2546.83204284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64778145 eV energy without entropy = -415.64668473 energy(sigma->0) = -415.64741588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11848 total energy-change (2. order) :-0.4745915E-01 (-0.8204453E-03) number of electron 674.0000009 magnetization 0.0648438 augmentation part 200.1925480 magnetization 0.0448960 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.099816 electrons x Angstroem Tr[quadrupol] -14395.281919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction 3.829441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31946E-01 rms(broyden)= 0.31943E-01 rms(prec ) = 0.35526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 24.4586 6.5577 2.7446 2.7446 2.5701 1.7702 1.7702 1.4056 1.4056 1.0680 1.0680 0.9179 0.9179 0.7783 0.7783 0.5364 0.5364 0.6291 0.6291 0.5368 0.5368 0.4437 0.1233 0.3468 0.3468 0.3121 0.3121 0.3122 0.2933 0.2726 0.2557 0.2442 0.2442 0.2057 0.1957 0.1758 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.48146069 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.69275775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54038080 PAW double counting = 61516.92891908 -59895.35340180 entropy T*S EENTRO = -0.00117967 eigenvalues EBANDS = -2574.00991913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69524059 eV energy without entropy = -415.69406092 energy(sigma->0) = -415.69484737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.5336209E-01 (-0.5887389E-03) number of electron 674.0000009 magnetization 0.0366278 augmentation part 200.1957989 magnetization 0.0615829 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.130591 electrons x Angstroem Tr[quadrupol] -14394.413850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 4.230863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32819E-01 rms(broyden)= 0.32817E-01 rms(prec ) = 0.35827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 24.6615 7.7877 2.8438 2.8438 2.3983 1.7671 1.7671 1.3848 1.3848 1.1957 1.1957 0.9194 0.9194 0.8027 0.8027 0.5364 0.5364 0.6394 0.6394 0.5580 0.5352 0.5352 0.1233 0.3517 0.3517 0.3122 0.3122 0.3157 0.3157 0.2933 0.2708 0.2557 0.2441 0.2441 0.2057 0.1957 0.1758 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88267516 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403406.70075969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46497352 PAW double counting = 61521.64244112 -59900.07002626 entropy T*S EENTRO = -0.00125630 eigenvalues EBANDS = -2591.37790742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74860269 eV energy without entropy = -415.74734639 energy(sigma->0) = -415.74818392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.4685144E-01 (-0.1880804E-03) number of electron 674.0000009 magnetization -0.0520315 augmentation part 200.1890222 magnetization -0.0304024 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.134633 electrons x Angstroem Tr[quadrupol] -14394.139030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 3.960118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29116E-01 rms(broyden)= 0.29115E-01 rms(prec ) = 0.32061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 24.8078 8.2862 2.9225 2.9225 2.3047 1.7660 1.7660 1.3570 1.3570 1.2926 1.2926 0.9199 0.9199 0.8348 0.8348 0.5364 0.5364 0.6647 0.6647 0.5781 0.5452 0.5452 0.4216 0.1233 0.3755 0.3584 0.3123 0.3123 0.3073 0.3047 0.2848 0.2715 0.2556 0.2442 0.2442 0.2057 0.1957 0.1758 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61189834 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403402.83819846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42801486 PAW double counting = 61521.68987764 -59900.08685905 entropy T*S EENTRO = -0.00133511 eigenvalues EBANDS = -2595.01010954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79545413 eV energy without entropy = -415.79411902 energy(sigma->0) = -415.79500909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.3783144E-01 (-0.1264085E-03) number of electron 674.0000009 magnetization -0.2618413 augmentation part 200.1825329 magnetization -0.2278411 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.124190 electrons x Angstroem Tr[quadrupol] -14394.118373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction 3.652941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23172E-01 rms(broyden)= 0.23172E-01 rms(prec ) = 0.25255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 25.0223 8.9612 3.1449 3.1449 2.0370 2.0370 1.7675 1.7675 1.4086 1.3197 1.3197 0.9174 0.9174 0.9180 0.9180 0.5364 0.5364 0.6725 0.6725 0.5931 0.5931 0.5618 0.5618 0.1233 0.3738 0.3549 0.3121 0.3121 0.3242 0.3144 0.2930 0.2732 0.2554 0.2442 0.2442 0.2512 0.2057 0.1957 0.1758 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.30480040 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403403.92376048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40236807 PAW double counting = 61518.11480988 -59896.48845157 entropy T*S EENTRO = -0.00125283 eigenvalues EBANDS = -2593.65305623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83328557 eV energy without entropy = -415.83203275 energy(sigma->0) = -415.83286797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.6521490E-01 (-0.2583670E-03) number of electron 674.0000009 magnetization -0.2382911 augmentation part 200.1745597 magnetization -0.1648220 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.094763 electrons x Angstroem Tr[quadrupol] -14394.247781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 3.070103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19160E-01 rms(broyden)= 0.19159E-01 rms(prec ) = 0.20297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 24.9458 9.5900 3.3045 3.3045 2.2331 2.2331 1.7692 1.7692 1.3401 1.3401 1.3104 0.9180 0.9180 0.9616 0.9616 0.5364 0.5364 0.7132 0.7132 0.6321 0.6321 0.5316 0.5316 0.4785 0.1233 0.3721 0.3599 0.3123 0.3123 0.3162 0.3162 0.2923 0.2720 0.2057 0.2557 0.2437 0.2442 0.2479 0.1957 0.1758 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72215087 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403408.98626811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35570388 PAW double counting = 61510.14945487 -59888.51188911 entropy T*S EENTRO = -0.00116576 eigenvalues EBANDS = -2588.03774431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89850047 eV energy without entropy = -415.89733472 energy(sigma->0) = -415.89811189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.4295211E-01 (-0.7990430E-04) number of electron 674.0000009 magnetization -0.0922779 augmentation part 200.1700238 magnetization -0.0235889 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.082675 electrons x Angstroem Tr[quadrupol] -14394.287980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 2.678493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14498E-01 rms(broyden)= 0.14497E-01 rms(prec ) = 0.15036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5699 24.7781 10.3675 3.5036 3.5036 2.3652 2.3652 1.7696 1.7696 1.3615 1.3615 1.2533 1.0718 1.0718 0.9182 0.9182 0.7893 0.7893 0.5364 0.5364 0.6479 0.6479 0.5426 0.5426 0.5433 0.1233 0.3965 0.3555 0.3555 0.3122 0.3122 0.3136 0.3136 0.2931 0.2720 0.2057 0.1957 0.2557 0.2438 0.2438 0.2470 0.1758 0.1703 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33060362 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403411.43326033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32577454 PAW double counting = 61507.98144223 -59886.33608422 entropy T*S EENTRO = -0.00117119 eigenvalues EBANDS = -2585.22001442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94145258 eV energy without entropy = -415.94028140 energy(sigma->0) = -415.94106219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.4770522E-01 (-0.9841249E-04) number of electron 674.0000009 magnetization -0.0934715 augmentation part 200.1649255 magnetization -0.0567156 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069905 electrons x Angstroem Tr[quadrupol] -14394.333190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 2.473337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84043E-02 rms(broyden)= 0.84032E-02 rms(prec ) = 0.89341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5954 24.7567 10.3971 3.2477 2.6632 1.7003 1.7003 2.1728 1.8809 1.6995 0.9448 0.9448 1.0181 1.0181 0.8228 0.8228 0.6027 0.6027 0.5816 0.5427 0.4840 0.4748 0.1011 0.3596 0.3596 0.3483 0.1658 0.1759 0.1682 0.1700 0.1959 0.2061 0.3139 0.3139 0.3078 0.2909 0.2720 0.2568 0.2460 0.2431 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12550493 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403414.03754577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29188582 PAW double counting = 61506.86208707 -59885.20845513 entropy T*S EENTRO = -0.00129335 eigenvalues EBANDS = -2582.43259856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98915781 eV energy without entropy = -415.98786445 energy(sigma->0) = -415.98872669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.1970676E-01 (-0.4440725E-04) number of electron 674.0000009 magnetization -0.0480558 augmentation part 200.1614352 magnetization -0.0155350 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.050325 electrons x Angstroem Tr[quadrupol] -14394.523423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 2.231035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70877E-02 rms(broyden)= 0.70859E-02 rms(prec ) = 0.83431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6013 24.6829 11.1668 3.4900 2.6938 1.6698 1.6698 2.1986 1.9849 1.7836 0.9892 0.9892 0.9942 0.9942 0.8726 0.8726 0.6168 0.6168 0.5928 0.5928 0.5414 0.4806 0.4466 0.1037 0.3595 0.3595 0.3304 0.3163 0.3163 0.1658 0.1688 0.1693 0.1760 0.1959 0.2057 0.2934 0.2906 0.2717 0.2567 0.2459 0.2431 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88327193 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403418.83427537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28305475 PAW double counting = 61503.15433472 -59881.49363392 entropy T*S EENTRO = -0.00134687 eigenvalues EBANDS = -2577.41152698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00886457 eV energy without entropy = -416.00751770 energy(sigma->0) = -416.00841561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9810 total energy-change (2. order) :-0.8274683E-02 (-0.1609486E-04) number of electron 674.0000009 magnetization -0.0154555 augmentation part 200.1605898 magnetization 0.0030750 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.045627 electrons x Angstroem Tr[quadrupol] -14394.568472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 2.567297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64984E-02 rms(broyden)= 0.64980E-02 rms(prec ) = 0.86042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6000 24.6288 11.7216 3.6205 2.7173 2.1809 2.1809 1.6622 1.6622 1.6812 1.0487 1.0487 1.0510 0.9216 0.9216 0.9378 0.7025 0.7025 0.5971 0.5971 0.5383 0.5383 0.4811 0.1024 0.3701 0.3602 0.3602 0.3238 0.3147 0.3147 0.1658 0.1690 0.1691 0.1760 0.1959 0.2057 0.2918 0.2715 0.2785 0.2567 0.2431 0.2441 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21954670 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403419.67165316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27766890 PAW double counting = 61502.52061731 -59880.85283712 entropy T*S EENTRO = -0.00139106 eigenvalues EBANDS = -2576.92034800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01713925 eV energy without entropy = -416.01574819 energy(sigma->0) = -416.01667556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8989 total energy-change (2. order) :-0.3240440E-02 (-0.8462259E-05) number of electron 674.0000009 magnetization 0.0000948 augmentation part 200.1604543 magnetization 0.0093840 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.042265 electrons x Angstroem Tr[quadrupol] -14394.538101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.621477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52473E-02 rms(broyden)= 0.52471E-02 rms(prec ) = 0.72727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5981 24.5939 12.0591 3.8232 2.7074 2.2654 2.2654 1.6665 1.6665 1.4967 1.4967 1.0812 1.0812 0.9232 0.9232 0.9073 0.7770 0.7770 0.6005 0.6005 0.5584 0.5584 0.1048 0.4883 0.3959 0.3612 0.3612 0.1658 0.1687 0.1691 0.1760 0.1959 0.2058 0.3167 0.3167 0.3286 0.3123 0.2918 0.2721 0.2566 0.2689 0.2427 0.2442 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27373588 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403420.13930229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27648216 PAW double counting = 61502.39424285 -59880.72173682 entropy T*S EENTRO = -0.00139590 eigenvalues EBANDS = -2575.51366276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02037969 eV energy without entropy = -416.01898379 energy(sigma->0) = -416.01991439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8268 total energy-change (2. order) :-0.1870965E-02 (-0.5114895E-05) number of electron 674.0000009 magnetization -0.0042633 augmentation part 200.1606600 magnetization -0.0011568 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.039814 electrons x Angstroem Tr[quadrupol] -14394.555795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.289872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32306E-02 rms(broyden)= 0.32303E-02 rms(prec ) = 0.43040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 24.5897 12.1796 4.1480 2.7366 2.3582 2.3582 1.6661 1.6661 1.6295 1.6295 1.0445 1.0445 0.8972 0.8972 0.9983 0.7902 0.7902 0.6000 0.6000 0.5895 0.5367 0.4885 0.1032 0.4322 0.3848 0.3601 0.3601 0.3288 0.3158 0.3158 0.1658 0.1685 0.1693 0.1761 0.1959 0.2061 0.2922 0.2922 0.2719 0.2427 0.2441 0.2459 0.2565 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94213638 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403420.93706818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27706686 PAW double counting = 61502.22685200 -59880.55097693 entropy T*S EENTRO = -0.00139254 eigenvalues EBANDS = -2574.39012543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02225066 eV energy without entropy = -416.02085811 energy(sigma->0) = -416.02178648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7476 total energy-change (2. order) :-0.6777232E-03 (-0.2495797E-05) number of electron 674.0000009 magnetization -0.0145087 augmentation part 200.1610279 magnetization -0.0126644 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.037478 electrons x Angstroem Tr[quadrupol] -14394.591247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.214217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19944E-02 rms(broyden)= 0.19940E-02 rms(prec ) = 0.25996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 17.1366 8.1849 3.6631 1.7563 1.7563 2.3731 2.1718 1.7411 1.2687 1.1925 1.1925 0.8615 0.8615 0.8456 0.8456 0.5898 0.5898 0.5763 0.5763 0.5256 0.0754 0.4292 0.3592 0.3592 0.1761 0.1657 0.1695 0.1684 0.1954 0.3352 0.3200 0.3101 0.2909 0.2829 0.2373 0.2435 0.2439 0.2483 0.2498 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86648729 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403421.72358241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27798032 PAW double counting = 61502.01587622 -59880.33925665 entropy T*S EENTRO = -0.00138574 eigenvalues EBANDS = -2573.53030460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02292838 eV energy without entropy = -416.02154264 energy(sigma->0) = -416.02246647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) : 0.5898925E-03 (-0.1318283E-05) number of electron 674.0000009 magnetization -0.0078949 augmentation part 200.1621719 magnetization -0.0037867 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036538 electrons x Angstroem Tr[quadrupol] -14394.628918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.292775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13786E-02 rms(broyden)= 0.13781E-02 rms(prec ) = 0.15302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 17.0611 8.9647 3.8694 2.4248 1.7516 1.7516 2.1388 1.7504 1.2280 1.2280 1.2738 0.8736 0.8736 1.0263 0.8611 0.6151 0.6151 0.5783 0.5783 0.5579 0.0744 0.4697 0.3900 0.3602 0.1761 0.1657 0.1693 0.1682 0.1954 0.3365 0.3184 0.3184 0.3053 0.2912 0.2800 0.2719 0.2367 0.2499 0.2431 0.2442 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94504706 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403422.25361078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27915465 PAW double counting = 61502.23587478 -59880.56201261 entropy T*S EENTRO = -0.00134847 eigenvalues EBANDS = -2573.07670030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02233849 eV energy without entropy = -416.02099002 energy(sigma->0) = -416.02188900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6451 total energy-change (2. order) :-0.3812974E-03 (-0.6332117E-06) number of electron 674.0000009 magnetization -0.0041427 augmentation part 200.1619478 magnetization -0.0015207 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.035187 electrons x Angstroem Tr[quadrupol] -14394.644886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.349935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12619E-02 rms(broyden)= 0.12615E-02 rms(prec ) = 0.17072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 17.1504 9.4924 4.0291 2.5189 1.7481 1.7481 2.1386 1.7093 1.2797 1.2797 1.2788 1.2788 0.8773 0.8773 0.8144 0.8144 0.5945 0.5945 0.5855 0.5855 0.0726 0.5302 0.4421 0.3611 0.3611 0.1761 0.1657 0.1682 0.1694 0.1952 0.3206 0.3206 0.3160 0.3056 0.2888 0.2794 0.2718 0.2354 0.2499 0.2431 0.2443 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00220946 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403422.56793655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27947894 PAW double counting = 61502.38606293 -59880.71314919 entropy T*S EENTRO = -0.00136223 eigenvalues EBANDS = -2572.81928032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02271979 eV energy without entropy = -416.02135755 energy(sigma->0) = -416.02226571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5439 total energy-change (2. order) :-0.1941466E-03 (-0.4449430E-06) number of electron 674.0000009 magnetization -0.0012477 augmentation part 200.1618067 magnetization 0.0004374 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.033607 electrons x Angstroem Tr[quadrupol] -14394.677041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.489864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99103E-03 rms(broyden)= 0.99049E-03 rms(prec ) = 0.13627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 17.4041 9.9926 4.1058 2.5422 1.6807 1.6807 2.1118 1.7061 1.7061 1.3295 1.3295 1.3042 0.8661 0.8661 0.9003 0.9003 0.6034 0.6034 0.5714 0.5714 0.5420 0.0743 0.4783 0.4371 0.3585 0.3593 0.1761 0.1657 0.1682 0.1694 0.1953 0.3227 0.3180 0.3063 0.3063 0.2866 0.2763 0.2720 0.2361 0.2497 0.2462 0.2431 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14214156 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.07253633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28025516 PAW double counting = 61502.49776673 -59880.82570813 entropy T*S EENTRO = -0.00136510 eigenvalues EBANDS = -2572.45472500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02291393 eV energy without entropy = -416.02154883 energy(sigma->0) = -416.02245890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5446 total energy-change (2. order) :-0.1416495E-03 (-0.3846451E-06) number of electron 674.0000009 magnetization 0.0003206 augmentation part 200.1617508 magnetization 0.0011895 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.032232 electrons x Angstroem Tr[quadrupol] -14394.708019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.621235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47211E-03 rms(broyden)= 0.47096E-03 rms(prec ) = 0.61537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 17.6814 10.4173 4.1243 2.5400 1.6917 1.6917 2.1626 2.1626 1.7479 1.2625 1.2625 1.2961 0.8720 0.8720 0.9632 0.9632 0.0732 0.5884 0.5884 0.6281 0.5949 0.5949 0.5470 0.4544 0.3750 0.3601 0.1761 0.1657 0.1681 0.1692 0.1952 0.3370 0.3224 0.3176 0.3045 0.3045 0.2865 0.2361 0.2493 0.2431 0.2443 0.2462 0.2756 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27351533 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.55067060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28101980 PAW double counting = 61502.53017227 -59880.85837793 entropy T*S EENTRO = -0.00136383 eigenvalues EBANDS = -2572.10860780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02305558 eV energy without entropy = -416.02169175 energy(sigma->0) = -416.02260097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) :-0.1244477E-03 (-0.2019328E-06) number of electron 674.0000009 magnetization 0.0007172 augmentation part 200.1617464 magnetization 0.0011552 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.031565 electrons x Angstroem Tr[quadrupol] -14394.722465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.681900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30336E-03 rms(broyden)= 0.30161E-03 rms(prec ) = 0.35165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 14.0863 9.4627 3.9072 1.8998 1.8998 2.4014 2.1919 2.1919 1.3541 1.2291 0.8476 0.8476 0.8956 0.8956 0.8374 0.7595 0.6383 0.0737 0.5788 0.5136 0.5136 0.4518 0.3696 0.1762 0.1655 0.1679 0.1691 0.3503 0.2170 0.3220 0.3179 0.3090 0.2873 0.2852 0.2701 0.2701 0.2748 0.2489 0.2437 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33418201 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.77910426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28129045 PAW double counting = 61502.47882963 -59880.80662884 entropy T*S EENTRO = -0.00136269 eigenvalues EBANDS = -2571.94164351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02318003 eV energy without entropy = -416.02181734 energy(sigma->0) = -416.02272580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3772 total energy-change (2. order) :-0.1311704E-03 (-0.1157059E-06) number of electron 674.0000009 magnetization -0.0020869 augmentation part 200.1617551 magnetization -0.0018293 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.031095 electrons x Angstroem Tr[quadrupol] -14394.732385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.749609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23345E-03 rms(broyden)= 0.23120E-03 rms(prec ) = 0.27421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 14.0099 9.6090 3.8965 2.4132 2.3552 2.3552 1.9447 1.9447 1.4885 1.2390 0.8594 0.8594 0.9973 0.8953 0.8953 0.7718 0.6432 0.0738 0.5893 0.5394 0.5394 0.4796 0.3860 0.1655 0.1692 0.1679 0.1762 0.3514 0.3514 0.2174 0.3228 0.3088 0.3088 0.2865 0.2710 0.2658 0.2658 0.2489 0.2454 0.2437 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40189126 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.90567005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28128548 PAW double counting = 61502.38943692 -59880.71672793 entropy T*S EENTRO = -0.00136398 eigenvalues EBANDS = -2571.88342008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02331120 eV energy without entropy = -416.02194722 energy(sigma->0) = -416.02285654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3636 total energy-change (2. order) :-0.1220939E-03 (-0.8990918E-07) number of electron 674.0000009 magnetization -0.0021541 augmentation part 200.1617932 magnetization -0.0013593 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.030567 electrons x Angstroem Tr[quadrupol] -14394.745689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 1.902331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29114E-03 rms(broyden)= 0.28934E-03 rms(prec ) = 0.38588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 14.0423 9.8200 3.8906 2.5666 2.5666 2.4261 1.9286 1.9286 1.5694 1.2421 0.8738 0.8738 1.0091 0.9399 0.9399 0.7236 0.7236 0.0736 0.6264 0.5767 0.5246 0.5246 0.4410 0.1762 0.1655 0.1692 0.1678 0.3678 0.3517 0.2173 0.3334 0.3174 0.3134 0.3063 0.2869 0.2700 0.2700 0.2771 0.2553 0.2489 0.2453 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55461512 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403423.99482764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28111858 PAW double counting = 61502.28493444 -59880.61202105 entropy T*S EENTRO = -0.00136283 eigenvalues EBANDS = -2571.94714711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02343329 eV energy without entropy = -416.02207047 energy(sigma->0) = -416.02297902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3992 total energy-change (2. order) :-0.8344818E-04 (-0.1013769E-06) number of electron 674.0000009 magnetization -0.0010511 augmentation part 200.1618304 magnetization -0.0003260 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.031525 electrons x Angstroem Tr[quadrupol] -14394.693566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.833216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10651E-02 rms(broyden)= 0.10646E-02 rms(prec ) = 0.15471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 13.9320 9.9342 3.8906 2.5404 2.5404 2.4311 1.9221 1.9221 1.8483 1.2978 0.8397 0.8397 1.0240 0.9383 0.9383 0.8011 0.0174 0.6883 0.6883 0.5940 0.5609 0.5258 0.5258 0.3976 0.1759 0.1656 0.1690 0.1686 0.3634 0.2165 0.3441 0.3261 0.3173 0.3144 0.3041 0.2870 0.2766 0.2708 0.2676 0.2543 0.2466 0.2453 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48549821 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403424.10201325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28110079 PAW double counting = 61502.24099413 -59880.56809714 entropy T*S EENTRO = -0.00136061 eigenvalues EBANDS = -2570.77089606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02351674 eV energy without entropy = -416.02215614 energy(sigma->0) = -416.02306321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2566 total energy-change (2. order) :-0.6287759E-05 (-0.1488391E-07) number of electron 674.0000009 magnetization -0.0010511 augmentation part 200.1618304 magnetization -0.0003260 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.031910 electrons x Angstroem Tr[quadrupol] -14394.664610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.272154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92443526 Ewald energy TEWEN = 353546.46062387 -Hartree energ DENC = -403424.09584980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28110214 PAW double counting = 61502.22990011 -59880.55678687 entropy T*S EENTRO = -0.00136110 eigenvalues EBANDS = -2570.21621996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02352303 eV energy without entropy = -416.02216193 energy(sigma->0) = -416.02306933 -------------------------------------------------------------------------------------------------------- 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 -73.9293 2 -73.9212 3 -73.9222 4 -73.9318 5 -73.9298 6 -73.9319 7 -73.9261 8 -73.9338 9 -73.9392 10 -73.9195 11 -73.9310 12 -73.9183 13 -73.9352 14 -73.9285 15 -73.9335 16 -73.9234 17 -74.4426 18 -74.4562 19 -74.4401 20 -74.4433 21 -74.4412 22 -74.4545 23 -74.4376 24 -74.4594 25 -74.4458 26 -74.4434 27 -74.4463 28 -74.4425 29 -74.4545 30 -74.4502 31 -74.4506 32 -74.4539 33 -74.4691 34 -74.4432 35 -74.4689 36 -74.4489 37 -74.4416 38 -74.4329 39 -74.4451 40 -74.4450 41 -74.4475 42 -74.4435 43 -74.4489 44 -74.4421 45 -74.4298 46 -74.4451 47 -74.4703 48 -74.4354 49 -73.9391 50 -73.9149 51 -73.9597 52 -73.9276 53 -73.9925 54 -73.8989 55 -73.9382 56 -73.9298 57 -73.9286 58 -73.9260 59 -73.9283 60 -73.9288 61 -73.9400 62 -73.9927 63 -73.9139 64 -73.9348 65 -38.6205 66 -39.1733 67 -39.5660 68 -40.0940 69 -76.8713 70 -76.3617 71 -76.0143 72 -75.8855 73 -94.7305 E-fermi : -0.2777 XC(G=0): -5.1419 alpha+bet : -5.3834 Fermi energy: -0.2776500875 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1772 1.00000 2 -20.8251 1.00000 3 -20.5338 1.00000 4 -19.9124 1.00000 5 -10.9229 1.00000 6 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211 -2.9501 1.00000 212 -2.9457 1.00000 213 -2.9351 1.00000 214 -2.9268 1.00000 215 -2.7587 1.00000 216 -2.7384 1.00000 217 -2.5947 1.00000 218 -2.5763 1.00000 219 -2.5743 1.00000 220 -2.5674 1.00000 221 -2.5648 1.00000 222 -2.5613 1.00000 223 -2.5598 1.00000 224 -2.5101 1.00000 225 -2.5071 1.00000 226 -2.5016 1.00000 227 -2.5010 1.00000 228 -2.4991 1.00000 229 -2.4846 1.00000 230 -2.4508 1.00000 231 -2.4435 1.00000 232 -2.4385 1.00000 233 -2.3903 1.00000 234 -2.3744 1.00000 235 -2.3674 1.00000 236 -2.3040 1.00000 237 -2.2997 1.00000 238 -2.2967 1.00000 239 -2.2930 1.00000 240 -2.2915 1.00000 241 -2.2863 1.00000 242 -2.2729 1.00000 243 -2.2138 1.00000 244 -2.2069 1.00000 245 -2.2042 1.00000 246 -2.1958 1.00000 247 -2.1263 1.00000 248 -2.0648 1.00000 249 -1.9294 1.00000 250 -1.9189 1.00000 251 -1.9100 1.00000 252 -1.9065 1.00000 253 -1.9050 1.00000 254 -1.9002 1.00000 255 -1.8668 1.00000 256 -1.8481 1.00000 257 -1.8321 1.00000 258 -1.8288 1.00000 259 -1.8233 1.00000 260 -1.8201 1.00000 261 -1.8189 1.00000 262 -1.8150 1.00000 263 -1.7935 1.00000 264 -1.7914 1.00000 265 -1.7879 1.00000 266 -1.7848 1.00000 267 -1.7828 1.00000 268 -1.7775 1.00000 269 -1.6238 1.00000 270 -1.6173 1.00000 271 -1.6121 1.00000 272 -1.6061 1.00000 273 -1.6034 1.00000 274 -1.6026 1.00000 275 -1.5635 1.00000 276 -1.5467 1.00000 277 -1.5437 1.00000 278 -1.5381 1.00000 279 -1.5285 1.00000 280 -1.5034 1.00000 281 -1.5004 1.00000 282 -1.4907 1.00000 283 -1.4880 1.00000 284 -1.4832 1.00000 285 -1.4706 1.00000 286 -1.4585 1.00000 287 -1.4571 1.00000 288 -1.3602 1.00000 289 -1.3425 1.00000 290 -1.3371 1.00000 291 -1.3334 1.00000 292 -1.3286 1.00000 293 -1.3213 1.00000 294 -1.3174 1.00000 295 -1.2234 1.00000 296 -1.2208 1.00000 297 -1.2168 1.00000 298 -1.0452 1.00000 299 -1.0335 1.00000 300 -1.0133 1.00000 301 -0.8195 1.00000 302 -0.8148 1.00000 303 -0.8108 1.00000 304 -0.8104 1.00000 305 -0.8070 1.00000 306 -0.8060 1.00000 307 -0.7474 1.00000 308 -0.7428 1.00000 309 -0.6663 1.00000 310 -0.6234 1.00000 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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) -37.72673 E6 (eV) : -19.9492 E8 (eV) : -17.7775 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389046.58785388457.43875************ -394.80332 -180.42314 -1.67810 Hartree399267.45459398794.18213************ -272.14600 -172.08730 34.79566 E(xc) -2990.45972 -2990.73191 -3009.14019 -0.50170 -0.23152 -0.17027 Local ************************806426.51223 647.94836 352.45655 -39.78674 n-local 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-.992E+01 -.216E-03 -.122E-04 -.129E-01 ----------------------------------------------------------------------------------------------- -.684E+02 -.495E+02 -.893E+01 -.227E-12 0.000E+00 -.227E-12 0.684E+02 0.495E+02 0.578E+01 -.139E-02 0.575E-03 0.316E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00201 6.36558 0.01870 0.001746 -0.001919 -0.009678 9.61875 8.76643 0.01632 0.001581 -0.001506 -0.004691 8.23232 6.36660 0.01741 0.001766 -0.000663 -0.009153 6.84452 8.76674 0.02553 0.001417 -0.001504 -0.005294 12.38738 3.96440 0.01993 0.001865 -0.000460 -0.007051 11.00377 1.56230 0.03051 0.000920 0.000185 -0.003539 9.61782 3.96420 0.02072 0.001325 -0.000676 -0.009326 2.68861 1.56533 0.02013 0.002414 0.002072 -0.008137 15.16047 8.76619 0.03116 0.002327 -0.001336 -0.003974 13.77239 6.36722 0.01623 0.002807 -0.001064 -0.003904 12.38755 8.76584 0.02348 0.001990 -0.001136 -0.003583 5.45929 6.36629 0.01516 0.002150 0.000285 -0.008451 8.23106 1.56261 0.02602 0.002095 -0.000539 -0.006756 6.84668 3.96368 0.01888 0.002517 -0.000509 -0.011827 5.45997 1.56292 0.02413 0.000167 -0.001013 -0.009193 4.07338 3.96415 0.01416 0.000454 -0.001729 -0.012104 12.38792 7.16079 2.31635 0.001875 -0.000264 -0.006502 11.00329 4.75744 2.31523 0.003812 -0.000677 -0.014073 9.61826 7.16389 2.31211 0.003313 0.002251 -0.009436 13.77437 4.76008 2.30677 0.001096 -0.000055 -0.008240 11.00340 9.56106 2.32251 0.000997 0.001200 -0.006586 4.07636 2.36134 2.31635 -0.001835 -0.001110 -0.010675 8.23389 9.56554 2.31339 -0.001259 0.008256 -0.017740 12.39247 2.35796 2.32123 -0.002334 -0.000167 -0.009406 8.23116 4.76039 2.31021 -0.002654 -0.003437 -0.010926 6.84359 7.16076 2.31306 -0.002058 0.000236 -0.004961 5.45836 4.75936 2.30515 -0.006610 -0.001094 -0.018850 15.16049 7.15890 2.31651 0.001415 -0.000423 -0.003559 9.61873 2.35610 2.32093 -0.001957 0.002271 -0.006596 13.77368 9.56040 2.32586 0.001435 -0.000112 -0.005108 6.84544 2.35888 2.31925 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5.45613 1.54345 6.88156 -0.000547 -0.003764 -0.013243 4.05319 3.93606 6.83620 -0.002521 -0.004988 -0.011732 8.23069 1.54812 6.88665 0.000069 -0.002411 -0.019219 5.45279 6.34614 6.85121 -0.012486 -0.009042 0.014371 15.15313 8.75370 6.88991 -0.003757 0.000587 -0.010231 13.75228 6.35806 6.84063 -0.004789 -0.002322 -0.005810 12.38351 8.75541 6.88356 -0.000488 -0.001982 -0.009651 2.67957 1.54420 6.88114 -0.001765 -0.001690 -0.013323 12.37799 3.94925 6.87408 -0.001977 -0.000891 -0.012092 10.99820 1.54873 6.88802 -0.002813 0.005271 -0.014449 9.62159 3.94697 6.87102 0.003809 0.009314 -0.027540 9.61575 8.75609 6.87668 -0.001954 0.005506 -0.017295 8.24432 6.37216 6.81615 0.006351 -0.104980 0.222072 6.84592 8.75534 6.88179 -0.001182 0.001726 -0.015863 11.00013 6.35306 6.87391 0.005457 -0.001223 -0.008602 8.25710 3.83595 9.56172 -1.165255 1.437965 0.437185 8.29462 5.44731 8.75746 -0.911664 -0.234832 1.258383 5.54516 4.88683 9.60335 -0.175849 0.137725 -0.019435 4.69616 6.19377 9.59131 -0.102882 -0.082903 0.079841 7.68056 4.96698 9.51092 2.058800 -0.853178 -2.289847 4.72774 5.29015 9.22013 0.264141 0.135795 0.172785 8.49557 3.27685 10.83661 0.393147 -0.560298 -0.143340 6.38836 4.40245 11.54224 0.560837 -0.065720 0.422542 7.84325 4.51513 11.38665 -0.871797 0.206846 0.523289 ----------------------------------------------------------------------------------- total drift: -0.000469 0.000097 0.013093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7502507621 eV energy without entropy= -453.7488896582 energy(sigma->0) = -453.74979706 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.836 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.842 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.215 7.218 7.804 50 0.375 0.213 7.205 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.214 7.202 7.792 53 0.362 0.216 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.209 7.802 61 0.376 0.216 7.201 7.793 62 0.384 0.229 7.213 7.827 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.793 65 0.879 0.546 0.254 1.678 66 1.045 0.562 0.266 1.874 67 1.146 0.632 0.343 2.120 68 1.174 0.624 0.349 2.147 69 0.154 0.622 0.000 0.776 70 0.148 0.638 0.000 0.786 71 0.153 0.628 0.000 0.781 72 0.154 0.624 0.000 0.779 73 0.525 0.678 0.102 1.305 -------------------------------------------------- tot 29.07 21.17 462.17 512.41 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): 5587.092 User time (sec): 4334.437 System time (sec): 1252.655 Elapsed time (sec): 5592.954 Maximum memory used (kb): 223272. Average memory used (kb): N/A Minor page faults: 210378 Major page faults: 0 Voluntary context switches: 3369