vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 05:17:47 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 25 2.80 26 2.80 4 0.161 0.913 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.81 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81 32 2.81 7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 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 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 14 2.77 3 2.77 9 2.77 16 2.77 4 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 29 2.77 24 2.77 44 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 2.77 33 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 19 2.77 45 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 22 2.77 35 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.78 32 2.78 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 22 2.76 33 2.76 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 27 2.77 37 2.77 42 2.77 34 2.77 39 2.78 49 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 51 2.76 24 2.77 34 2.77 22 2.77 33 2.77 39 2.77 36 2.77 46 2.78 20 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 48 2.76 30 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.79 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.79 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.77 34 2.77 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.77 42 2.77 44 2.77 25 2.77 36 2.77 18 2.77 38 2.78 19 2.78 45 2.78 62 2.79 64 2.79 60 2.82 42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 53 2.77 41 2.77 27 2.77 33 2.77 26 2.77 42 2.77 45 2.77 47 2.77 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 41 2.77 24 2.77 29 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 47 2.77 23 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.79 61 2.79 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.79 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77 43 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 43 2.80 51 2.80 53 2.80 50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 60 2.76 54 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.78 62 2.78 34 2.78 51 2.80 55 2.80 49 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.77 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.79 40 2.80 57 0.162 0.161 0.237- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 35 2.80 39 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 60 2.77 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79 44 2.80 60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.77 64 2.77 62 2.78 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.79 39 2.80 62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80 45 2.80 43 2.80 63 0.162 0.912 0.237- 57 2.76 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.561 0.373 0.324- 69 1.42 71 1.48 66 2.00 66 0.451 0.575 0.309- 69 1.02 65 2.00 62 2.26 67 0.255 0.494 0.326- 70 1.01 68 1.56 68 0.113 0.635 0.324- 70 0.99 67 1.56 53 2.68 69 0.433 0.500 0.322- 66 1.02 65 1.42 70 0.156 0.537 0.314- 68 0.99 67 1.01 71 0.590 0.358 0.374- 65 1.48 72 0.329 0.478 0.396- 73 0.458 0.495 0.389- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660979500 0.663082480 0.000910710 0.411092670 0.912956340 0.000749880 0.411143770 0.663028320 0.001017040 0.161087740 0.913065060 0.000904870 0.911178980 0.412860660 0.001002730 0.911148130 0.162956090 0.000980300 0.661120350 0.413009910 0.000891610 0.160973170 0.163080640 0.000898000 0.911098280 0.913040200 0.001082900 0.910969000 0.663016220 0.000959030 0.661003480 0.912969660 0.000927490 0.161126230 0.662974980 0.001007230 0.661159550 0.162884790 0.000947860 0.411135880 0.412963560 0.001037610 0.411086560 0.162961070 0.001004900 0.161102180 0.412916950 0.000972460 0.744469920 0.746021880 0.080013850 0.744560810 0.496076520 0.080021640 0.494457670 0.746255850 0.080128570 0.994866400 0.496037100 0.080140220 0.494419350 0.996059360 0.080033350 0.244587500 0.246431130 0.080205520 0.244623690 0.996283690 0.079839140 0.995016960 0.246463990 0.080282830 0.494162920 0.496336920 0.080143580 0.244591660 0.745870390 0.080179450 0.244448390 0.496080210 0.080209660 0.994869530 0.745610500 0.080141750 0.744617490 0.246131970 0.080047150 0.744454410 0.996129310 0.080129620 0.494035180 0.246287510 0.080151230 0.994958370 0.995493750 0.080276170 0.328387030 0.329115030 0.158001380 0.077953890 0.578958580 0.157457950 0.078622110 0.328968720 0.158115770 0.827825410 0.578556590 0.157546700 0.578408080 0.079269830 0.157865960 0.578116820 0.828819970 0.157669530 0.328259920 0.078711980 0.157627040 0.827873820 0.829434380 0.157547340 0.578353430 0.578216630 0.157949070 0.578708350 0.328589440 0.157798030 0.328805190 0.578455100 0.157826150 0.827957040 0.328868680 0.157849600 0.327994070 0.829121390 0.157591610 0.077807630 0.079049660 0.157616290 0.078396520 0.828570770 0.157976720 0.827733590 0.079251510 0.157899050 0.414234220 0.409342900 0.236411510 0.412203200 0.160494040 0.236556370 0.160581000 0.411260470 0.236116400 0.662019360 0.161698100 0.237896230 0.161943580 0.662826820 0.235408210 0.910859590 0.912320910 0.236731760 0.909164760 0.662800130 0.235558380 0.661352300 0.911868810 0.236557700 0.161937260 0.160578150 0.236591690 0.910886330 0.411379480 0.236637460 0.911810400 0.161371200 0.236610770 0.662317830 0.410640670 0.237851510 0.411985900 0.911074210 0.236623710 0.412669430 0.662480220 0.236764970 0.162193170 0.911945360 0.236642140 0.661500270 0.661201150 0.236684870 0.560713290 0.372823220 0.324373570 0.451495550 0.575357830 0.308919670 0.254911110 0.494430690 0.325793330 0.113112570 0.634706310 0.324062420 0.433130420 0.500433370 0.321692580 0.156063830 0.536572040 0.314418180 0.589944270 0.358408420 0.374463040 0.329163740 0.477815930 0.395881790 0.458222230 0.495193740 0.388956560 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66097950 0.66308248 0.00091071 0.41109267 0.91295634 0.00074988 0.41114377 0.66302832 0.00101704 0.16108774 0.91306506 0.00090487 0.91117898 0.41286066 0.00100273 0.91114813 0.16295609 0.00098030 0.66112035 0.41300991 0.00089161 0.16097317 0.16308064 0.00089800 0.91109828 0.91304020 0.00108290 0.91096900 0.66301622 0.00095903 0.66100348 0.91296966 0.00092749 0.16112623 0.66297498 0.00100723 0.66115955 0.16288479 0.00094786 0.41113588 0.41296356 0.00103761 0.41108656 0.16296107 0.00100490 0.16110218 0.41291695 0.00097246 0.74446992 0.74602188 0.08001385 0.74456081 0.49607652 0.08002164 0.49445767 0.74625585 0.08012857 0.99486640 0.49603710 0.08014022 0.49441935 0.99605936 0.08003335 0.24458750 0.24643113 0.08020552 0.24462369 0.99628369 0.07983914 0.99501696 0.24646399 0.08028283 0.49416292 0.49633692 0.08014358 0.24459166 0.74587039 0.08017945 0.24444839 0.49608021 0.08020966 0.99486953 0.74561050 0.08014175 0.74461749 0.24613197 0.08004715 0.74445441 0.99612931 0.08012962 0.49403518 0.24628751 0.08015123 0.99495837 0.99549375 0.08027617 0.32838703 0.32911503 0.15800138 0.07795389 0.57895858 0.15745795 0.07862211 0.32896872 0.15811577 0.82782541 0.57855659 0.15754670 0.57840808 0.07926983 0.15786596 0.57811682 0.82881997 0.15766953 0.32825992 0.07871198 0.15762704 0.82787382 0.82943438 0.15754734 0.57835343 0.57821663 0.15794907 0.57870835 0.32858944 0.15779803 0.32880519 0.57845510 0.15782615 0.82795704 0.32886868 0.15784960 0.32799407 0.82912139 0.15759161 0.07780763 0.07904966 0.15761629 0.07839652 0.82857077 0.15797672 0.82773359 0.07925151 0.15789905 0.41423422 0.40934290 0.23641151 0.41220320 0.16049404 0.23655637 0.16058100 0.41126047 0.23611640 0.66201936 0.16169810 0.23789623 0.16194358 0.66282682 0.23540821 0.91085959 0.91232091 0.23673176 0.90916476 0.66280013 0.23555838 0.66135230 0.91186881 0.23655770 0.16193726 0.16057815 0.23659169 0.91088633 0.41137948 0.23663746 0.91181040 0.16137120 0.23661077 0.66231783 0.41064067 0.23785151 0.41198590 0.91107421 0.23662371 0.41266943 0.66248022 0.23676497 0.16219317 0.91194536 0.23664214 0.66150027 0.66120115 0.23668487 0.56071329 0.37282322 0.32437357 0.45149555 0.57535783 0.30891967 0.25491111 0.49443069 0.32579333 0.11311257 0.63470631 0.32406242 0.43313042 0.50043337 0.32169258 0.15606383 0.53657204 0.31441818 0.58994427 0.35840842 0.37446304 0.32916374 0.47781593 0.39588179 0.45822223 0.49519374 0.38895656 position of ions in cartesian coordinates (Angst): 11.00397709 6.36661059 0.02645832 9.61867008 8.76578357 0.02178582 8.23377333 6.36609058 0.02954746 6.84749333 8.76682745 0.02628866 12.39082152 3.96409667 0.02913172 11.00514619 1.56462884 0.02848008 9.61927408 3.96552970 0.02590342 2.68872254 1.56582471 0.02608907 15.16264669 8.76658875 0.03146086 13.77521814 6.36597440 0.02786213 12.38947985 8.76591146 0.02694582 5.46155840 6.36557843 0.02926246 8.23315278 1.56394425 0.02753762 6.84746455 3.96508467 0.03014507 5.46104163 1.56467665 0.02919477 4.07510777 3.96463714 0.02825231 12.38939730 7.16295627 2.32459532 11.00484557 4.76309678 2.32482164 9.61883372 7.16520274 2.32792821 13.77973987 4.76271829 2.32826667 11.00318194 9.56370024 2.32516184 4.07779539 2.36611747 2.33016380 8.23496623 9.56585415 2.31951957 12.39791325 2.36643298 2.33240984 8.23015295 4.76559702 2.32836429 6.84645770 7.16150173 2.32940640 5.46017010 4.76313221 2.33028407 15.16327205 7.15900639 2.32831112 9.61991905 2.36324508 2.32556277 13.77568319 9.56437187 2.32795872 6.84260050 2.36473850 2.32858654 16.54947212 9.55826952 2.33221635 5.46522633 3.16000995 4.59032116 4.07369441 5.55889190 4.57453321 2.69529680 3.15860515 4.59364447 12.38521587 5.55503218 4.57711161 6.85218029 0.76111216 4.58638688 11.00404428 7.95794514 4.58068012 4.07572047 0.75575594 4.57944568 13.77648089 7.96384442 4.57713020 9.61746065 5.55176804 4.58880143 8.23759996 3.15496348 4.58441335 6.85206645 5.55405772 4.58523031 11.00254299 3.15764461 4.58591158 8.23262950 7.96083924 4.57841635 1.30085312 0.75899819 4.57913337 5.46231431 7.95555244 4.58960473 9.61632551 0.76093626 4.58734823 6.86174458 3.93032077 6.86832455 5.45974585 1.54098937 6.87253308 4.06014688 3.94873239 6.85975089 8.23610705 1.55255020 6.91145924 5.46979896 6.36415587 6.83917626 15.15601301 8.75968246 6.87762858 13.75401683 6.36389960 6.84353906 12.38724467 8.75534161 6.87257172 2.68553888 1.54179696 6.87355921 12.37936609 3.94987507 6.87488894 11.00370295 1.54941146 6.87411353 9.61941666 3.94278136 6.91016002 9.61813974 8.74771223 6.87448947 8.24764980 6.36082797 6.87859341 6.85354212 8.75607661 6.87502491 10.99932175 6.34854694 6.87626631 8.28329826 3.57967573 9.42383454 8.19515253 5.52431917 8.97486147 5.56702519 4.74729429 9.46508199 4.77252986 6.09415576 9.41479488 7.57620024 4.80492924 9.34594531 4.70472380 5.15191599 9.13460645 8.52747147 3.44127151 10.87905445 6.29815352 4.58776706 11.50132080 7.82534499 4.75462074 11.30012616 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4222092E+04 (-0.2537790E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.440783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009623 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191589 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404771.78769329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26626881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00067773 eigenvalues EBANDS = 2484.81344745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.09238375 eV energy without entropy = 4222.09170602 energy(sigma->0) = 4222.09215784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324263E+04 (-0.3918452E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.440783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009623 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191589 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404771.78769329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26626881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00212812 eigenvalues EBANDS = -1839.45128081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.17089412 eV energy without entropy = -102.17302224 energy(sigma->0) = -102.17160350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3229136E+03 (-0.3019150E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.440783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009623 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191589 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404771.78769329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26626881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00886250 eigenvalues EBANDS = -2162.37156704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.08444598 eV energy without entropy = -425.09330847 energy(sigma->0) = -425.08740014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8697202E+01 (-0.8584224E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.440783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009623 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191589 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404771.78769329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26626881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01093860 eigenvalues EBANDS = -2171.07084548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.78164830 eV energy without entropy = -433.79258691 energy(sigma->0) = -433.78529450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2914490E+00 (-0.2905499E+00) number of electron 674.0000010 magnetization 69.8710448 augmentation part 188.2644612 magnetization 53.6217903 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.440783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97116E+01 rms(broyden)= 0.97112E+01 rms(prec ) = 0.97896E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191589 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404771.78769329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26626881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01103309 eigenvalues EBANDS = -2171.36238897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07309731 eV energy without entropy = -434.08413040 energy(sigma->0) = -434.07677501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.4597492E+02 (-0.1076987E+02) number of electron 674.0000010 magnetization 67.6032807 augmentation part 199.8018849 magnetization 49.8827472 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.828525 electrons x Angstroem Tr[quadrupol] -14435.817396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020083 eV added-field ion interaction 1.954565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74910E+01 rms(broyden)= 0.74902E+01 rms(prec ) = 0.81209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58677517 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -403926.04492948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17831864 PAW double counting = 51848.56677432 -50140.33164031 entropy T*S EENTRO = -0.00129622 eigenvalues EBANDS = -2887.33802613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.09818056 eV energy without entropy = -388.09688433 energy(sigma->0) = -388.09774848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.3974055E+03 (-0.3939373E+02) number of electron 674.0000009 magnetization 66.3317276 augmentation part 182.0691747 magnetization 46.9376650 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.666574 electrons x Angstroem Tr[quadrupol] -14458.494107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.300211 eV added-field ion interaction -115.180193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15258E+02 rms(broyden)= 0.15258E+02 rms(prec ) = 0.20297E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5235 0.9223 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.17188886 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404797.85411231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29745939 PAW double counting = 55054.43997228 -53372.88951657 entropy T*S EENTRO = -0.00367394 eigenvalues EBANDS = -2255.95155506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -785.50369391 eV energy without entropy = -785.50001997 energy(sigma->0) = -785.50246926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9946 total energy-change (2. order) : 0.3056129E+03 (-0.8626801E+01) number of electron 674.0000010 magnetization 62.9958828 augmentation part 195.0969092 magnetization 52.7129243 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.594413 electrons x Angstroem Tr[quadrupol] -14458.076342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010337 eV added-field ion interaction 15.590366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84098E+01 rms(broyden)= 0.84094E+01 rms(prec ) = 0.94784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5979 1.3112 0.3393 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.23232158 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404658.00161985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.63114842 PAW double counting = 56693.15946512 -55032.31335295 entropy T*S EENTRO = 0.00747574 eigenvalues EBANDS = -2200.89206702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.89078551 eV energy without entropy = -479.89826125 energy(sigma->0) = -479.89327742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) : 0.5161551E+02 (-0.7459583E+01) number of electron 674.0000010 magnetization 60.0595574 augmentation part 199.9607534 magnetization 50.6255684 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.427346 electrons x Angstroem Tr[quadrupol] -14436.074548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059603 eV added-field ion interaction -45.954053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63061E+01 rms(broyden)= 0.63059E+01 rms(prec ) = 0.87027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 1.7687 0.6271 0.3175 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.63863710 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -403965.93404717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.92092747 PAW double counting = 59750.32366701 -58123.99662520 entropy T*S EENTRO = -0.01401180 eigenvalues EBANDS = -2752.49966695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.27527609 eV energy without entropy = -428.26126429 energy(sigma->0) = -428.27060549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.5828024E+02 (-0.2954057E+01) number of electron 674.0000010 magnetization 58.1956416 augmentation part 200.2748446 magnetization 39.6275154 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.846386 electrons x Angstroem Tr[quadrupol] -14461.333626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020958 eV added-field ion interaction -27.249775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31564E+01 rms(broyden)= 0.31561E+01 rms(prec ) = 0.35795E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.0777 0.4596 0.4596 0.3606 0.1144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.38156011 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404549.54214873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12116785 PAW double counting = 60629.01989048 -59003.39204807 entropy T*S EENTRO = -0.00696870 eigenvalues EBANDS = -2134.86233459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.99503820 eV energy without entropy = -369.98806950 energy(sigma->0) = -369.99271530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.1433408E+01 (-0.1390360E+01) number of electron 674.0000010 magnetization 56.8819355 augmentation part 201.3408487 magnetization 40.9999981 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.276496 electrons x Angstroem Tr[quadrupol] -14452.360221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002237 eV added-field ion interaction -9.726861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18739E+01 rms(broyden)= 0.18732E+01 rms(prec ) = 0.19603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 2.0644 0.5967 0.5967 0.1143 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92319526 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404355.42916594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44656315 PAW double counting = 61512.38565755 -59896.35401256 entropy T*S EENTRO = -0.02484506 eigenvalues EBANDS = -2331.79486626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56163040 eV energy without entropy = -368.53678534 energy(sigma->0) = -368.55334871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) :-0.2298203E+01 (-0.3454484E+00) number of electron 674.0000010 magnetization 55.7295024 augmentation part 201.0244123 magnetization 39.2618737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.021153 electrons x Angstroem Tr[quadrupol] -14452.528526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.744154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12801E+01 rms(broyden)= 0.12800E+01 rms(prec ) = 0.13385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 2.0279 0.7190 0.7190 0.1143 0.4081 0.3325 0.3325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39643367 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404367.61024804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91723265 PAW double counting = 61455.05611977 -59836.32461268 entropy T*S EENTRO = -0.00667486 eigenvalues EBANDS = -2333.57392787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.85983389 eV energy without entropy = -370.85315903 energy(sigma->0) = -370.85760894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.2629719E+01 (-0.1907664E+00) number of electron 674.0000010 magnetization 53.6593670 augmentation part 200.8270650 magnetization 37.8642845 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.040331 electrons x Angstroem Tr[quadrupol] -14451.554819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 1.418819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13636E+01 rms(broyden)= 0.13636E+01 rms(prec ) = 0.14453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.0193 0.8977 0.8977 0.5466 0.1143 0.3507 0.3507 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07106373 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404355.19473929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45729382 PAW double counting = 61375.77067431 -59755.37423441 entropy T*S EENTRO = -0.00577645 eigenvalues EBANDS = -2349.49967800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.48955284 eV energy without entropy = -373.48377639 energy(sigma->0) = -373.48762735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.3591091E+01 (-0.1462945E+00) number of electron 674.0000010 magnetization 50.7896816 augmentation part 200.7104118 magnetization 34.8126210 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.163452 electrons x Angstroem Tr[quadrupol] -14449.855855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000782 eV added-field ion interaction 9.651539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11147E+01 rms(broyden)= 0.11146E+01 rms(prec ) = 0.11589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 2.1016 1.1161 1.1161 0.6853 0.1143 0.4512 0.3317 0.3317 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30304988 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404321.63755533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.85983661 PAW double counting = 61357.45991958 -59736.20707400 entropy T*S EENTRO = -0.00474376 eigenvalues EBANDS = -2393.13992076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.08064433 eV energy without entropy = -377.07590057 energy(sigma->0) = -377.07906307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.4928640E+01 (-0.1358797E+00) number of electron 674.0000010 magnetization 48.1876170 augmentation part 200.6263553 magnetization 32.4205481 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.530911 electrons x Angstroem Tr[quadrupol] -14447.915759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008246 eV added-field ion interaction 18.676982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76043E+00 rms(broyden)= 0.76039E+00 rms(prec ) = 0.79606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 2.0753 1.2222 1.2222 0.7280 0.4603 0.4603 0.1143 0.3203 0.3203 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.32102839 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404290.70696231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35946610 PAW double counting = 61421.00123946 -59800.17268469 entropy T*S EENTRO = -0.00155199 eigenvalues EBANDS = -2434.09566280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00928438 eV energy without entropy = -382.00773239 energy(sigma->0) = -382.00876705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.6202204E+01 (-0.1324508E+00) number of electron 674.0000010 magnetization 46.1102187 augmentation part 200.4973487 magnetization 31.2751617 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.598261 electrons x Angstroem Tr[quadrupol] -14447.047810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010471 eV added-field ion interaction 35.326248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76157E+00 rms(broyden)= 0.76154E+00 rms(prec ) = 0.79044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 1.9290 1.9290 0.8342 0.8342 0.5803 0.5803 0.1143 0.3369 0.3369 0.2676 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.96806942 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404268.44320450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.04541478 PAW double counting = 61364.47504053 -59742.95696331 entropy T*S EENTRO = -0.00558504 eigenvalues EBANDS = -2475.58010342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.21148809 eV energy without entropy = -388.20590305 energy(sigma->0) = -388.20962641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.3167193E+01 (-0.1058835E+00) number of electron 674.0000010 magnetization 42.7990116 augmentation part 200.3684346 magnetization 28.6089799 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.554905 electrons x Angstroem Tr[quadrupol] -14446.364043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009008 eV added-field ion interaction 36.077367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72632E+00 rms(broyden)= 0.72630E+00 rms(prec ) = 0.78019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 2.2768 2.2768 1.0339 1.0339 0.6010 0.6010 0.1143 0.3487 0.3487 0.3427 0.2621 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.72065073 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404259.69114018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.33541624 PAW double counting = 61248.84612210 -59626.10421373 entropy T*S EENTRO = -0.00944156 eigenvalues EBANDS = -2487.76191793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.37868088 eV energy without entropy = -391.36923933 energy(sigma->0) = -391.37553370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.4570033E+01 (-0.1730334E+00) number of electron 674.0000010 magnetization 40.4661845 augmentation part 200.2242724 magnetization 27.4763644 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.598495 electrons x Angstroem Tr[quadrupol] -14446.551410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010479 eV added-field ion interaction 38.911401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66890E+00 rms(broyden)= 0.66889E+00 rms(prec ) = 0.70548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 2.4831 2.4831 1.1205 1.1205 0.5971 0.5971 0.1143 0.4044 0.4044 0.3156 0.3156 0.2035 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.55321462 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404266.80428214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53336971 PAW double counting = 61132.59372911 -59508.92048153 entropy T*S EENTRO = -0.01790446 eigenvalues EBANDS = -2486.17220297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.94871421 eV energy without entropy = -395.93080975 energy(sigma->0) = -395.94274606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.2475536E+01 (-0.6956846E-01) number of electron 674.0000010 magnetization 37.4932411 augmentation part 200.1850618 magnetization 25.3172292 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.631058 electrons x Angstroem Tr[quadrupol] -14446.797642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011651 eV added-field ion interaction 41.028508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55125E+00 rms(broyden)= 0.55124E+00 rms(prec ) = 0.57035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 2.5998 2.5998 1.1705 1.1705 0.5935 0.5935 0.5314 0.4596 0.1143 0.3274 0.3274 0.2589 0.2012 0.2179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.66914950 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404269.49012537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80027430 PAW double counting = 61094.49568178 -59470.74397630 entropy T*S EENTRO = -0.01869360 eigenvalues EBANDS = -2486.42240429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.42425053 eV energy without entropy = -398.40555693 energy(sigma->0) = -398.41801933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3013869E+01 (-0.7404226E-01) number of electron 674.0000010 magnetization 32.5771476 augmentation part 200.1915027 magnetization 21.4573256 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.628661 electrons x Angstroem Tr[quadrupol] -14446.771667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011562 eV added-field ion interaction 37.121263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47973E+00 rms(broyden)= 0.47972E+00 rms(prec ) = 0.49036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 3.5551 2.3322 1.2885 1.2885 0.7367 0.7367 0.6121 0.4548 0.4548 0.1143 0.3265 0.3265 0.2616 0.2041 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.76199366 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404268.04813359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.42130464 PAW double counting = 61075.89880862 -59452.39933533 entropy T*S EENTRO = -0.01542667 eigenvalues EBANDS = -2484.34317445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.43811967 eV energy without entropy = -401.42269300 energy(sigma->0) = -401.43297744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12557 total energy-change (2. order) :-0.4530832E+01 (-0.1559540E+00) number of electron 674.0000010 magnetization 26.3120763 augmentation part 200.0917500 magnetization 16.8392800 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.533972 electrons x Angstroem Tr[quadrupol] -14447.067623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008342 eV added-field ion interaction 26.750547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47001E+00 rms(broyden)= 0.47000E+00 rms(prec ) = 0.49453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 5.0863 2.2168 1.4219 1.4219 0.8265 0.8265 0.6270 0.4627 0.4627 0.1143 0.3268 0.3268 0.3379 0.2549 0.2033 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.39449760 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404272.68417816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78528607 PAW double counting = 61026.66544919 -59403.14786051 entropy T*S EENTRO = -0.01491730 eigenvalues EBANDS = -2470.25307187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.96895153 eV energy without entropy = -405.95403423 energy(sigma->0) = -405.96397910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12999 total energy-change (2. order) :-0.3867453E+01 (-0.1858067E+00) number of electron 674.0000010 magnetization 24.5276944 augmentation part 199.9599789 magnetization 17.5733319 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.357311 electrons x Angstroem Tr[quadrupol] -14448.117760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003735 eV added-field ion interaction 14.702065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49698E+00 rms(broyden)= 0.49695E+00 rms(prec ) = 0.54296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 5.4414 2.2494 1.4427 1.4427 0.8441 0.8441 0.6140 0.4557 0.4557 0.1143 0.3623 0.3322 0.3322 0.2504 0.2504 0.2033 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35062251 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404286.37371493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63251021 PAW double counting = 60941.00040467 -59317.25016847 entropy T*S EENTRO = -0.02815970 eigenvalues EBANDS = -2445.45374247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83640471 eV energy without entropy = -409.80824501 energy(sigma->0) = -409.82701815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) :-0.6422023E+00 (-0.1779944E-01) number of electron 674.0000010 magnetization 23.8823797 augmentation part 199.9222208 magnetization 17.7521735 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286437 electrons x Angstroem Tr[quadrupol] -14448.690952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002400 eV added-field ion interaction 10.931201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47046E+00 rms(broyden)= 0.47046E+00 rms(prec ) = 0.51223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 5.4642 2.2558 1.4441 1.4441 0.8451 0.8451 0.6118 0.4508 0.4508 0.1143 0.3327 0.3327 0.3571 0.2454 0.2454 0.2031 0.1987 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.58109305 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404293.87949649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10455663 PAW double counting = 60906.76125378 -59282.89778331 entropy T*S EENTRO = -0.03136140 eigenvalues EBANDS = -2434.40271272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47860701 eV energy without entropy = -410.44724560 energy(sigma->0) = -410.46815321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.2384461E+00 (-0.4018955E-02) number of electron 674.0000010 magnetization 24.6487179 augmentation part 199.9141028 magnetization 18.8731319 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.260265 electrons x Angstroem Tr[quadrupol] -14448.929930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001982 eV added-field ion interaction 9.155889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47201E+00 rms(broyden)= 0.47201E+00 rms(prec ) = 0.51065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 5.4275 2.2132 1.4418 1.4418 0.6706 0.8548 0.8548 0.6243 0.4983 0.4983 0.1143 0.3932 0.3315 0.3315 0.3104 0.2580 0.2033 0.1980 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80619987 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404296.87846463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89315903 PAW double counting = 60893.80537964 -59269.91104159 entropy T*S EENTRO = -0.03160733 eigenvalues EBANDS = -2429.68652155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71705310 eV energy without entropy = -410.68544577 energy(sigma->0) = -410.70651732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.1984364E+00 (-0.1741949E-02) number of electron 674.0000010 magnetization 27.8641222 augmentation part 199.9269154 magnetization 21.6223459 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281644 electrons x Angstroem Tr[quadrupol] -14448.647461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002321 eV added-field ion interaction 9.907984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46406E+00 rms(broyden)= 0.46406E+00 rms(prec ) = 0.50743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 5.8594 2.2251 2.0836 1.4535 1.4535 0.8879 0.8879 0.6589 0.6077 0.6077 0.1143 0.4105 0.4105 0.3265 0.3265 0.2828 0.2559 0.2035 0.2002 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55795547 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404293.94369783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08106586 PAW double counting = 60909.01269053 -59285.15989864 entropy T*S EENTRO = -0.03085461 eigenvalues EBANDS = -2433.32172088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51861665 eV energy without entropy = -410.48776204 energy(sigma->0) = -410.50833178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12948 total energy-change (2. order) : 0.5383689E+00 (-0.1613441E-01) number of electron 674.0000010 magnetization 31.3084845 augmentation part 199.9662780 magnetization 23.1660352 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.345943 electrons x Angstroem Tr[quadrupol] -14447.910375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003501 eV added-field ion interaction 12.169971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43346E+00 rms(broyden)= 0.43345E+00 rms(prec ) = 0.46508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 6.3170 4.3046 1.9433 1.4973 1.4973 0.9434 0.9434 0.6962 0.6962 0.5945 0.4716 0.4716 0.1143 0.3279 0.3279 0.3355 0.2596 0.2520 0.2036 0.2000 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.81876228 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404287.84273851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70655354 PAW double counting = 60969.38688058 -59345.77724077 entropy T*S EENTRO = -0.01568550 eigenvalues EBANDS = -2441.54262281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98024773 eV energy without entropy = -409.96456223 energy(sigma->0) = -409.97501923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13487 total energy-change (2. order) : 0.2812660E+00 (-0.1548328E-01) number of electron 674.0000010 magnetization 32.5671849 augmentation part 199.9828254 magnetization 23.0667387 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.396725 electrons x Angstroem Tr[quadrupol] -14447.398110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004605 eV added-field ion interaction 13.956435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50748E+00 rms(broyden)= 0.50747E+00 rms(prec ) = 0.52034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 6.1894 4.8973 1.9512 1.5020 1.5020 0.9534 0.9534 0.6954 0.6954 0.5810 0.4743 0.4743 0.1143 0.3280 0.3280 0.3370 0.2590 0.2514 0.2036 0.2000 0.1726 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60412310 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404284.59428404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20989345 PAW double counting = 61018.39346425 -59395.00287509 entropy T*S EENTRO = -0.00969793 eigenvalues EBANDS = -2446.58544889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69898170 eV energy without entropy = -409.68928377 energy(sigma->0) = -409.69574905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.2292128E+00 (-0.1520783E-02) number of electron 674.0000010 magnetization 24.4900131 augmentation part 199.9902020 magnetization 14.6582739 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.414823 electrons x Angstroem Tr[quadrupol] -14447.112254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005034 eV added-field ion interaction 14.593081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54203E+00 rms(broyden)= 0.54203E+00 rms(prec ) = 0.55313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 8.1735 1.6568 1.6568 1.8511 1.6115 1.6115 0.9209 0.9209 0.7675 0.7675 0.5501 0.5501 0.4729 0.1143 0.3611 0.3278 0.3278 0.2784 0.2563 0.2419 0.2035 0.2002 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24033918 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404281.89851552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49496270 PAW double counting = 61030.48551359 -59407.09260640 entropy T*S EENTRO = -0.00969173 eigenvalues EBANDS = -2449.97561422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46976894 eV energy without entropy = -409.46007721 energy(sigma->0) = -409.46653837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15578 total energy-change (2. order) :-0.1573033E+01 (-0.5894391E-01) number of electron 674.0000010 magnetization 17.7042471 augmentation part 199.9518800 magnetization 10.7400033 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.270317 electrons x Angstroem Tr[quadrupol] -14450.067921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002138 eV added-field ion interaction 19.994392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55959E+00 rms(broyden)= 0.55958E+00 rms(prec ) = 0.58019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 10.4490 1.9793 1.9793 1.9109 1.7189 1.7189 0.9257 0.9257 0.7791 0.7791 0.5579 0.5579 0.4398 0.1143 0.3843 0.3269 0.3269 0.2998 0.2601 0.2527 0.2038 0.2000 0.2124 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.64454638 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404306.65515428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74801607 PAW double counting = 60956.37390081 -59333.12047220 entropy T*S EENTRO = -0.02599571 eigenvalues EBANDS = -2430.29348599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04280147 eV energy without entropy = -411.01680576 energy(sigma->0) = -411.03413623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15459 total energy-change (2. order) :-0.7302298E+00 (-0.3812576E-01) number of electron 674.0000010 magnetization 9.3556534 augmentation part 199.8978869 magnetization 5.6051494 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030921 electrons x Angstroem Tr[quadrupol] -14451.854848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.087785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62102E+00 rms(broyden)= 0.62100E+00 rms(prec ) = 0.63554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 14.2990 2.1690 2.1690 1.9944 1.7685 1.7685 0.9516 0.9516 0.7661 0.7661 0.5533 0.5533 0.1143 0.4250 0.4250 0.3939 0.3261 0.3261 0.3038 0.2572 0.2481 0.2036 0.2001 0.1730 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74005006 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404329.57643731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86481588 PAW double counting = 60893.90691011 -59270.78096815 entropy T*S EENTRO = -0.02067306 eigenvalues EBANDS = -2388.19257225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77303126 eV energy without entropy = -411.75235821 energy(sigma->0) = -411.76614024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15087 total energy-change (2. order) :-0.1318627E+01 (-0.3225796E-01) number of electron 674.0000010 magnetization 6.1058799 augmentation part 199.8700572 magnetization 4.6858962 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.216971 electrons x Angstroem Tr[quadrupol] -14454.532538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -4.396032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45252E+00 rms(broyden)= 0.45251E+00 rms(prec ) = 0.47374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 15.3940 2.2342 2.2342 1.9905 1.7292 1.7292 0.9511 0.9511 0.7437 0.7437 0.5533 0.5533 0.1143 0.4044 0.4044 0.4141 0.3546 0.3309 0.3309 0.2606 0.2512 0.2512 0.2035 0.2002 0.1724 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25488302 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404355.31302093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47998691 PAW double counting = 60819.15406516 -59195.98345398 entropy T*S EENTRO = 0.01716349 eigenvalues EBANDS = -2356.98712534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09165822 eV energy without entropy = -413.10882171 energy(sigma->0) = -413.09737938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.4225540E+00 (-0.4408273E-02) number of electron 674.0000010 magnetization 6.2021691 augmentation part 199.8820848 magnetization 5.1713103 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.282878 electrons x Angstroem Tr[quadrupol] -14455.515565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002341 eV added-field ion interaction -4.043350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31460E+00 rms(broyden)= 0.31460E+00 rms(prec ) = 0.33009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 15.4884 2.3476 2.3476 1.9065 1.7276 1.7276 0.9325 0.9325 0.7246 0.7246 0.5670 0.5670 0.5716 0.5716 0.1143 0.4281 0.4281 0.3557 0.3264 0.3264 0.2928 0.2573 0.2472 0.2036 0.2001 0.1728 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60660201 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404361.85414998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01276109 PAW double counting = 60796.08513762 -59172.91579409 entropy T*S EENTRO = 0.01155320 eigenvalues EBANDS = -2350.74616557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51421226 eV energy without entropy = -413.52576546 energy(sigma->0) = -413.51806332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.3516825E-01 (-0.1211940E-02) number of electron 674.0000010 magnetization 5.3559847 augmentation part 199.8969931 magnetization 4.3707625 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.263375 electrons x Angstroem Tr[quadrupol] -14455.387059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002029 eV added-field ion interaction -2.978769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28106E+00 rms(broyden)= 0.28106E+00 rms(prec ) = 0.29205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 17.6221 2.5350 2.5350 1.9058 1.9058 1.5621 0.9797 0.9797 0.9097 0.9097 0.7540 0.7540 0.5737 0.5737 0.4522 0.4522 0.1143 0.3821 0.3272 0.3272 0.3137 0.2785 0.2570 0.2461 0.2036 0.2001 0.1728 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67149372 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404355.87630029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95073105 PAW double counting = 60813.90219656 -59190.91151457 entropy T*S EENTRO = 0.01106642 eigenvalues EBANDS = -2357.58289684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54938050 eV energy without entropy = -413.56044693 energy(sigma->0) = -413.55306931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11711 total energy-change (2. order) :-0.2593635E+00 (-0.3280620E-02) number of electron 674.0000010 magnetization 3.4602063 augmentation part 199.9464430 magnetization 2.6485840 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.221247 electrons x Angstroem Tr[quadrupol] -14454.960741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -11.083872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22426E+00 rms(broyden)= 0.22426E+00 rms(prec ) = 0.23527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 19.9736 2.4198 2.4198 2.0502 2.0502 1.4433 1.1355 1.1355 0.9669 0.9669 0.7378 0.7378 0.5729 0.5729 0.4668 0.4668 0.1143 0.4286 0.3608 0.3274 0.3274 0.2917 0.2632 0.2581 0.2448 0.2036 0.2001 0.1728 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56698839 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404342.66511092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54767841 PAW double counting = 60853.71998006 -59231.31327029 entropy T*S EENTRO = 0.00803747 eigenvalues EBANDS = -2361.95889058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80874401 eV energy without entropy = -413.81678148 energy(sigma->0) = -413.81142316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.2024718E+00 (-0.2490776E-02) number of electron 674.0000010 magnetization 2.1736790 augmentation part 199.9942471 magnetization 1.6842241 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.279568 electrons x Angstroem Tr[quadrupol] -14455.400935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002287 eV added-field ion interaction -8.166683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19742E+00 rms(broyden)= 0.19742E+00 rms(prec ) = 0.22637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 21.6320 2.2549 2.2549 2.1383 2.1383 1.4885 1.2472 1.2472 1.0186 1.0186 0.7286 0.7286 0.5958 0.5958 0.4864 0.4864 0.4737 0.1143 0.3764 0.3272 0.3272 0.3046 0.2774 0.2573 0.2457 0.2036 0.2001 0.1727 0.1767 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48332278 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404333.13510530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21414154 PAW double counting = 60859.13755761 -59237.05577897 entropy T*S EENTRO = 0.00094928 eigenvalues EBANDS = -2373.94214621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01121582 eV energy without entropy = -414.01216510 energy(sigma->0) = -414.01153225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.2758678E-01 (-0.1416256E-02) number of electron 674.0000010 magnetization 1.9246074 augmentation part 200.0255917 magnetization 1.7003383 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.297784 electrons x Angstroem Tr[quadrupol] -14455.574110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002594 eV added-field ion interaction -6.033380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13318E+00 rms(broyden)= 0.13318E+00 rms(prec ) = 0.15170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 22.3493 2.2595 2.2595 2.1388 2.1388 1.5385 1.3390 1.3390 1.0571 1.0571 0.7480 0.7480 0.5826 0.5826 0.5472 0.5472 0.1143 0.4281 0.4281 0.3273 0.3273 0.3491 0.2979 0.2720 0.2561 0.2460 0.2036 0.2001 0.1766 0.1727 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61631791 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404324.92101489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08301937 PAW double counting = 60850.52952697 -59228.52999316 entropy T*S EENTRO = -0.00002398 eigenvalues EBANDS = -2384.10247827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03880260 eV energy without entropy = -414.03877862 energy(sigma->0) = -414.03879461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.1828659E+00 (-0.8819297E-03) number of electron 674.0000010 magnetization 1.8746409 augmentation part 200.0520862 magnetization 1.7183293 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.241579 electrons x Angstroem Tr[quadrupol] -14454.898508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001707 eV added-field ion interaction -11.381669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11257E+00 rms(broyden)= 0.11257E+00 rms(prec ) = 0.12209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 22.5353 2.4899 2.4899 2.0525 2.0525 1.4853 1.3690 1.3690 1.0688 1.0688 0.7781 0.7781 0.6124 0.6124 0.5460 0.5460 0.4537 0.4537 0.1143 0.3274 0.3274 0.3417 0.3417 0.2957 0.2650 0.2578 0.2460 0.2036 0.2001 0.1765 0.1728 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.26891658 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404310.41096674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82300911 PAW double counting = 60852.63277391 -59230.69329984 entropy T*S EENTRO = -0.00020666 eigenvalues EBANDS = -2393.12773834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22166853 eV energy without entropy = -414.22146186 energy(sigma->0) = -414.22159964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.7774172E-01 (-0.6763470E-03) number of electron 674.0000010 magnetization 1.5587941 augmentation part 200.0706106 magnetization 1.4044290 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.215144 electrons x Angstroem Tr[quadrupol] -14454.525236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001354 eV added-field ion interaction -6.284737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78146E-01 rms(broyden)= 0.78144E-01 rms(prec ) = 0.82325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 22.8352 2.7723 2.7723 2.0222 2.0222 1.5574 1.4032 1.4032 1.0479 1.0479 0.8312 0.8312 0.7215 0.7215 0.5831 0.5831 0.4562 0.4562 0.4428 0.1143 0.3276 0.3276 0.3519 0.3083 0.2849 0.2627 0.2562 0.2460 0.2036 0.2001 0.1728 0.1765 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36620174 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404295.05779581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67496229 PAW double counting = 60865.06894105 -59243.26347889 entropy T*S EENTRO = -0.00095200 eigenvalues EBANDS = -2413.37313208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29941024 eV energy without entropy = -414.29845824 energy(sigma->0) = -414.29909291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11831 total energy-change (2. order) :-0.1656953E+00 (-0.1337122E-02) number of electron 674.0000010 magnetization 1.4666974 augmentation part 200.0956377 magnetization 1.3561958 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.140579 electrons x Angstroem Tr[quadrupol] -14453.441356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction -6.623171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66774E-01 rms(broyden)= 0.66769E-01 rms(prec ) = 0.71915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 22.9843 2.7755 2.7755 2.0158 2.0158 1.8235 1.4109 1.4109 1.0887 1.0887 0.8664 0.8664 0.7697 0.7697 0.5738 0.5738 0.4771 0.4771 0.4746 0.1143 0.3919 0.3579 0.3272 0.3272 0.2962 0.2770 0.2557 0.2521 0.2462 0.2036 0.2001 0.1728 0.1765 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02854335 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404267.83588692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39872255 PAW double counting = 60875.89129149 -59254.18000163 entropy T*S EENTRO = -0.00181044 eigenvalues EBANDS = -2440.05180743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46510559 eV energy without entropy = -414.46329515 energy(sigma->0) = -414.46450211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11569 total energy-change (2. order) :-0.6633060E-01 (-0.1085555E-02) number of electron 674.0000010 magnetization 1.2701293 augmentation part 200.1112668 magnetization 1.1615464 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.085810 electrons x Angstroem Tr[quadrupol] -14452.458724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -4.554868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60998E-01 rms(broyden)= 0.60996E-01 rms(prec ) = 0.70546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 23.1392 2.7346 2.7346 2.5651 2.0077 2.0077 1.3690 1.3690 1.1329 1.1329 0.9320 0.9320 0.8038 0.8038 0.5774 0.5774 0.5628 0.5628 0.4462 0.4462 0.1143 0.3273 0.3273 0.3451 0.3451 0.2980 0.2719 0.2566 0.2464 0.2442 0.2036 0.2001 0.1728 0.1765 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09720921 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404241.80745628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25167281 PAW double counting = 60875.71512112 -59253.94515759 entropy T*S EENTRO = -0.00154780 eigenvalues EBANDS = -2468.12712112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53143619 eV energy without entropy = -414.52988839 energy(sigma->0) = -414.53092026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.1040220E+00 (-0.1234112E-02) number of electron 674.0000010 magnetization 0.9839372 augmentation part 200.1257145 magnetization 0.8856560 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.040848 electrons x Angstroem Tr[quadrupol] -14451.451250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.436984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60998E-01 rms(broyden)= 0.60996E-01 rms(prec ) = 0.67290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 23.2366 3.5066 2.6985 2.6985 2.0269 2.0269 1.3470 1.3470 1.2759 0.9535 0.9535 0.8586 0.8586 0.8693 0.6315 0.6315 0.5811 0.5811 0.4545 0.4545 0.1143 0.3627 0.3627 0.3273 0.3273 0.2975 0.2745 0.2568 0.2539 0.2460 0.2036 0.2001 0.2150 0.1765 0.1728 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21525933 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404215.41277559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07436725 PAW double counting = 60876.20543425 -59254.38317072 entropy T*S EENTRO = -0.00140739 eigenvalues EBANDS = -2497.61900876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63545818 eV energy without entropy = -414.63405080 energy(sigma->0) = -414.63498905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.9823277E-01 (-0.8848937E-03) number of electron 674.0000010 magnetization 0.5598675 augmentation part 200.1370697 magnetization 0.4884426 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.003381 electrons x Angstroem Tr[quadrupol] -14450.546884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.139108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49001E-01 rms(broyden)= 0.48999E-01 rms(prec ) = 0.53682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 23.3690 4.6728 2.6124 2.6124 2.0564 2.0564 1.3491 1.3491 1.3843 1.0621 1.0621 0.8558 0.8558 0.7341 0.7341 0.6297 0.5812 0.5812 0.4583 0.4583 0.4505 0.1143 0.3272 0.3272 0.3423 0.3423 0.2979 0.2729 0.2565 0.2473 0.2455 0.2036 0.2001 0.1765 0.1676 0.1728 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79140050 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404193.50211698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91968887 PAW double counting = 60878.97600634 -59257.13138538 entropy T*S EENTRO = -0.00154601 eigenvalues EBANDS = -2521.07158175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73369095 eV energy without entropy = -414.73214494 energy(sigma->0) = -414.73317561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.8614189E-01 (-0.6388574E-03) number of electron 674.0000010 magnetization 0.2726543 augmentation part 200.1450264 magnetization 0.2551063 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.036969 electrons x Angstroem Tr[quadrupol] -14449.771696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.410819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31421E-01 rms(broyden)= 0.31419E-01 rms(prec ) = 0.34739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 23.4250 6.2638 2.5282 2.5282 2.0606 2.0606 1.6711 1.3491 1.3491 1.1144 1.1144 0.8697 0.8697 0.7887 0.7887 0.6510 0.5764 0.5764 0.5660 0.4640 0.4640 0.1143 0.3835 0.3273 0.3273 0.3548 0.3061 0.2975 0.2716 0.2036 0.2001 0.2566 0.2461 0.2444 0.1765 0.1728 0.1677 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06307189 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404175.34367372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79054185 PAW double counting = 60882.65783760 -59260.81139310 entropy T*S EENTRO = -0.00153882 eigenvalues EBANDS = -2540.46052200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81983284 eV energy without entropy = -414.81829403 energy(sigma->0) = -414.81931990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11900 total energy-change (2. order) :-0.8290901E-01 (-0.7705323E-03) number of electron 674.0000010 magnetization 0.2008027 augmentation part 200.1514927 magnetization 0.2111461 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.072772 electrons x Angstroem Tr[quadrupol] -14448.880631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.342915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29777E-01 rms(broyden)= 0.29775E-01 rms(prec ) = 0.32812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 23.4339 7.3422 2.5596 2.5596 2.0548 2.0548 1.9078 1.3492 1.3492 1.0876 1.0876 0.8803 0.8803 0.8404 0.8404 0.6638 0.6638 0.5786 0.5786 0.4875 0.4564 0.4564 0.1143 0.3630 0.3630 0.3273 0.3273 0.2946 0.2946 0.2036 0.2001 0.2708 0.2567 0.2463 0.2437 0.1765 0.1728 0.1677 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99505301 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404156.57394011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67299498 PAW double counting = 60891.51881065 -59269.71337397 entropy T*S EENTRO = -0.00144331 eigenvalues EBANDS = -2560.08668655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90274185 eV energy without entropy = -414.90129854 energy(sigma->0) = -414.90226075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.5286414E-01 (-0.4300985E-03) number of electron 674.0000010 magnetization 0.1706617 augmentation part 200.1534821 magnetization 0.1759303 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.090818 electrons x Angstroem Tr[quadrupol] -14448.276064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 2.652952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25803E-01 rms(broyden)= 0.25802E-01 rms(prec ) = 0.27772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 23.4558 8.9268 2.6848 2.6848 2.0551 2.0551 2.1529 1.3528 1.3528 1.0906 1.0906 1.0636 0.8671 0.8671 0.7795 0.7795 0.7894 0.5777 0.5777 0.5358 0.4644 0.4644 0.1143 0.3905 0.3542 0.3273 0.3273 0.3052 0.3052 0.2036 0.2001 0.2817 0.2695 0.2567 0.2462 0.2430 0.1765 0.1728 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30500276 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404145.32665133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60353417 PAW double counting = 60896.71957325 -59274.94067886 entropy T*S EENTRO = -0.00153141 eigenvalues EBANDS = -2571.60069803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95560599 eV energy without entropy = -414.95407458 energy(sigma->0) = -414.95509552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.7175093E-01 (-0.3458125E-03) number of electron 674.0000010 magnetization 0.1282182 augmentation part 200.1530082 magnetization 0.1197513 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.097346 electrons x Angstroem Tr[quadrupol] -14447.927539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 6.909899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24391E-01 rms(broyden)= 0.24391E-01 rms(prec ) = 0.26846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 23.5122 9.8824 2.7566 2.7566 2.2173 2.0513 2.0513 1.3450 1.3450 1.3369 1.0613 1.0613 0.8530 0.8530 0.9047 0.7596 0.7596 0.5778 0.5778 0.5112 0.5112 0.4566 0.4566 0.1143 0.3610 0.3610 0.3273 0.3273 0.3162 0.2964 0.2036 0.2001 0.2730 0.2575 0.2575 0.2434 0.2462 0.1765 0.1728 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.56191391 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404136.53921151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52454280 PAW double counting = 60899.37557369 -59277.61361198 entropy T*S EENTRO = -0.00154463 eigenvalues EBANDS = -2584.62086265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02735692 eV energy without entropy = -415.02581229 energy(sigma->0) = -415.02684204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.4634079E-01 (-0.8291256E-04) number of electron 674.0000010 magnetization 0.1086767 augmentation part 200.1502014 magnetization 0.0971379 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.100978 electrons x Angstroem Tr[quadrupol] -14447.641792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 4.757425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18866E-01 rms(broyden)= 0.18866E-01 rms(prec ) = 0.20575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 23.4848 10.6328 2.8312 2.8312 2.0509 2.0509 2.1154 1.8383 1.3421 1.3421 1.0658 1.0658 1.0456 0.8580 0.8580 0.7621 0.7621 0.5796 0.5796 0.5830 0.5830 0.4588 0.4588 0.1143 0.3953 0.3273 0.3273 0.3488 0.3488 0.2958 0.2958 0.2036 0.2001 0.2717 0.2569 0.2512 0.2426 0.2460 0.1765 0.1728 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40941956 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404134.50024007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48327768 PAW double counting = 60898.57745195 -59276.80979378 entropy T*S EENTRO = -0.00159281 eigenvalues EBANDS = -2584.51806369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07369771 eV energy without entropy = -415.07210490 energy(sigma->0) = -415.07316677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) :-0.2715074E-01 (-0.3041004E-04) number of electron 674.0000010 magnetization 0.0903409 augmentation part 200.1454357 magnetization 0.0755526 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.090772 electrons x Angstroem Tr[quadrupol] -14447.754388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 7.255701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15550E-01 rms(broyden)= 0.15549E-01 rms(prec ) = 0.17339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 23.4552 10.9657 2.9509 2.9509 2.0546 2.0546 2.0984 2.0984 1.3461 1.3461 1.1001 1.1001 1.0992 0.8664 0.8664 0.7717 0.7717 0.5787 0.5787 0.6038 0.6038 0.4632 0.4632 0.4538 0.1143 0.3926 0.3273 0.3273 0.3522 0.3087 0.3087 0.2919 0.2036 0.2001 0.2716 0.2565 0.2459 0.2459 0.2425 0.1765 0.1728 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90775217 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404135.85747064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.46964348 PAW double counting = 60895.74895170 -59273.96235968 entropy T*S EENTRO = -0.00161581 eigenvalues EBANDS = -2585.69159312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10084845 eV energy without entropy = -415.09923264 energy(sigma->0) = -415.10030985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.1696952E-01 (-0.2258006E-04) number of electron 674.0000010 magnetization 0.0577382 augmentation part 200.1411613 magnetization 0.0445253 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.078727 electrons x Angstroem Tr[quadrupol] -14447.834905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 7.467372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10628E-01 rms(broyden)= 0.10627E-01 rms(prec ) = 0.11781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 23.4459 11.2662 3.1241 3.1241 2.0583 2.0583 2.1849 2.1849 1.3490 1.3490 1.2290 1.1314 1.1314 0.8672 0.8672 0.7947 0.7947 0.6664 0.6664 0.5774 0.5774 0.5180 0.4666 0.4666 0.1143 0.4181 0.3273 0.3273 0.3550 0.3550 0.3079 0.3021 0.2852 0.2036 0.2001 0.2703 0.2566 0.2460 0.2460 0.2411 0.1765 0.1728 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11948343 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404138.44982201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.46768582 PAW double counting = 60892.72378678 -59270.92056709 entropy T*S EENTRO = -0.00154179 eigenvalues EBANDS = -2583.34268655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11781796 eV energy without entropy = -415.11627618 energy(sigma->0) = -415.11730403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.1260699E-01 (-0.2017226E-04) number of electron 674.0000010 magnetization -0.0118764 augmentation part 200.1379810 magnetization -0.0183043 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.067408 electrons x Angstroem Tr[quadrupol] -14447.890193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 6.997149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68326E-02 rms(broyden)= 0.68315E-02 rms(prec ) = 0.75705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 23.7664 10.6920 2.9127 2.7450 2.1441 2.1441 2.1256 1.3181 1.3181 1.3809 1.1559 0.9246 0.7896 0.7896 0.7560 0.7560 0.5614 0.5614 0.5413 0.5413 0.4500 0.4182 0.3897 0.3536 0.3274 0.1658 0.1658 0.1670 0.1761 0.1778 0.2001 0.2030 0.2953 0.2953 0.2829 0.2776 0.2683 0.2552 0.2459 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.64930891 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404141.04919043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.46723852 PAW double counting = 60890.54419666 -59268.73367432 entropy T*S EENTRO = -0.00149145 eigenvalues EBANDS = -2580.29265630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13042495 eV energy without entropy = -415.12893350 energy(sigma->0) = -415.12992780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.3817920E-02 (-0.2599104E-04) number of electron 674.0000010 magnetization 0.0049121 augmentation part 200.1328450 magnetization 0.0130138 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.053586 electrons x Angstroem Tr[quadrupol] -14447.892542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 3.643794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53148E-02 rms(broyden)= 0.53124E-02 rms(prec ) = 0.64160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 23.6946 11.3276 3.0748 2.7693 2.1549 2.1549 2.1002 1.3182 1.3182 1.3670 1.3670 1.0120 0.7902 0.7902 0.7706 0.7706 0.5860 0.5860 0.5418 0.5418 0.5232 0.4324 0.3892 0.3655 0.3472 0.3248 0.1566 0.1672 0.1665 0.1754 0.1763 0.2001 0.2031 0.2984 0.2408 0.2458 0.2556 0.2834 0.2772 0.2754 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.29600264 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404145.93572426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48264417 PAW double counting = 60886.66968982 -59264.83831927 entropy T*S EENTRO = -0.00137522 eigenvalues EBANDS = -2572.09300420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13424287 eV energy without entropy = -415.13286765 energy(sigma->0) = -415.13378446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) :-0.2314025E-02 (-0.6138910E-05) number of electron 674.0000010 magnetization 0.0055830 augmentation part 200.1316227 magnetization 0.0095457 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.046879 electrons x Angstroem Tr[quadrupol] -14447.940933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 4.166800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48650E-02 rms(broyden)= 0.48640E-02 rms(prec ) = 0.69590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 23.7121 11.5120 3.2462 2.7956 2.1512 2.1512 2.1112 1.3127 1.3127 1.3420 1.2178 1.2178 0.8484 0.8484 0.7829 0.7829 0.5928 0.5928 0.6017 0.6017 0.4785 0.4785 0.1016 0.4346 0.3861 0.3626 0.1665 0.1675 0.1761 0.1727 0.2001 0.2034 0.3250 0.3250 0.2980 0.3025 0.2770 0.2698 0.2582 0.2501 0.2461 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81902850 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404146.70492530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48351067 PAW double counting = 60887.19912278 -59265.36821248 entropy T*S EENTRO = -0.00143514 eigenvalues EBANDS = -2571.84948938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13655690 eV energy without entropy = -415.13512176 energy(sigma->0) = -415.13607852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7460 total energy-change (2. order) :-0.1122734E-02 (-0.2416430E-05) number of electron 674.0000010 magnetization -0.0121357 augmentation part 200.1308431 magnetization -0.0086509 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.043761 electrons x Angstroem Tr[quadrupol] -14447.978470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 4.281385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34861E-02 rms(broyden)= 0.34858E-02 rms(prec ) = 0.50566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 23.7723 11.6285 3.3055 2.7540 2.1580 2.1580 2.1505 1.3013 1.3013 1.3865 1.2795 1.2795 0.8316 0.8316 0.7740 0.7740 0.6610 0.6610 0.6124 0.6124 0.5542 0.5542 0.1103 0.4391 0.3996 0.3856 0.3626 0.1675 0.1663 0.1730 0.1768 0.2001 0.2034 0.3181 0.3244 0.2980 0.2882 0.2776 0.2695 0.2578 0.2406 0.2475 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93362157 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404147.38492347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48446744 PAW double counting = 60887.05178460 -59265.21778339 entropy T*S EENTRO = -0.00143330 eigenvalues EBANDS = -2571.28925653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13767963 eV energy without entropy = -415.13624633 energy(sigma->0) = -415.13720186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6866 total energy-change (2. order) :-0.7973179E-03 (-0.1374608E-05) number of electron 674.0000010 magnetization -0.0256248 augmentation part 200.1306245 magnetization -0.0195096 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.041059 electrons x Angstroem Tr[quadrupol] -14448.011241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 4.139567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22350E-02 rms(broyden)= 0.22346E-02 rms(prec ) = 0.30087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 23.8070 11.7890 3.4061 2.6838 2.1613 2.1613 2.1411 1.5792 1.4496 1.4496 1.3030 1.3030 0.8182 0.8182 0.8858 0.7938 0.7938 0.6036 0.6036 0.6430 0.5906 0.5906 0.0977 0.4393 0.4083 0.3851 0.3632 0.1662 0.1675 0.1730 0.1768 0.2002 0.2034 0.3314 0.3184 0.2984 0.2874 0.2874 0.2776 0.2697 0.2406 0.2446 0.2475 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79181027 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404148.13607387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48512667 PAW double counting = 60886.76908203 -59264.93338064 entropy T*S EENTRO = -0.00142645 eigenvalues EBANDS = -2570.39945840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13847695 eV energy without entropy = -415.13705050 energy(sigma->0) = -415.13800146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7075 total energy-change (2. order) :-0.7235945E-03 (-0.1686645E-05) number of electron 674.0000010 magnetization -0.0144583 augmentation part 200.1305923 magnetization -0.0069383 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.036804 electrons x Angstroem Tr[quadrupol] -14448.049365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 3.710545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18404E-02 rms(broyden)= 0.18400E-02 rms(prec ) = 0.22796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 19.5309 11.6128 3.2296 2.2101 2.2101 2.4334 2.2084 1.5986 1.1902 0.9255 0.9255 0.8801 0.8801 0.8024 0.6127 0.6127 0.6417 0.5700 0.5406 0.5406 0.0948 0.4284 0.3812 0.1662 0.1674 0.1731 0.1768 0.2005 0.3644 0.3273 0.3273 0.3200 0.2991 0.2770 0.2702 0.2604 0.2604 0.2398 0.2449 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36279765 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404149.31032224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48675580 PAW double counting = 60886.56823021 -59264.73255495 entropy T*S EENTRO = -0.00142484 eigenvalues EBANDS = -2568.79852562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13920054 eV energy without entropy = -415.13777570 energy(sigma->0) = -415.13872559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6439 total energy-change (2. order) :-0.1951777E-03 (-0.6525857E-06) number of electron 674.0000010 magnetization -0.0171837 augmentation part 200.1307099 magnetization -0.0122632 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.034902 electrons x Angstroem Tr[quadrupol] -14448.061579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 3.414685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15049E-02 rms(broyden)= 0.15045E-02 rms(prec ) = 0.19855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 19.4850 11.7449 3.3947 2.2664 2.2664 2.4165 2.2376 1.7257 1.1303 0.9582 0.9582 0.9328 0.9328 0.9646 0.6792 0.6792 0.6076 0.6076 0.5582 0.5582 0.0942 0.4282 0.3818 0.3625 0.3625 0.1662 0.1674 0.1731 0.1767 0.2005 0.3275 0.3174 0.3174 0.2959 0.2771 0.2701 0.2570 0.2385 0.2483 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.06694235 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404149.85021499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48784412 PAW double counting = 60886.60877010 -59264.77343713 entropy T*S EENTRO = -0.00141943 eigenvalues EBANDS = -2567.96372419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13939572 eV energy without entropy = -415.13797629 energy(sigma->0) = -415.13892258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6573 total energy-change (2. order) :-0.3330822E-03 (-0.7289297E-06) number of electron 674.0000010 magnetization -0.0091301 augmentation part 200.1306857 magnetization -0.0041731 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.031587 electrons x Angstroem Tr[quadrupol] -14448.086194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 2.901797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13729E-02 rms(broyden)= 0.13725E-02 rms(prec ) = 0.17867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 19.4412 11.7730 3.4847 2.1948 2.1948 2.4223 2.4223 1.8017 1.0954 1.0954 1.1712 0.8732 0.8732 0.9457 0.7175 0.7175 0.6116 0.6116 0.6316 0.6316 0.0943 0.4514 0.4281 0.3818 0.3628 0.1660 0.1674 0.1731 0.1767 0.2010 0.2146 0.3212 0.3212 0.3214 0.3016 0.2875 0.2757 0.2681 0.2528 0.2481 0.2416 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55406017 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404150.83718768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48942332 PAW double counting = 60886.43229206 -59264.59769176 entropy T*S EENTRO = -0.00142553 eigenvalues EBANDS = -2566.46504283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13972880 eV energy without entropy = -415.13830327 energy(sigma->0) = -415.13925363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.7155795E-04 (-0.3006143E-06) number of electron 674.0000010 magnetization -0.0031422 augmentation part 200.1306406 magnetization -0.0001407 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.030275 electrons x Angstroem Tr[quadrupol] -14448.100307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.690959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73870E-03 rms(broyden)= 0.73790E-03 rms(prec ) = 0.91838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 19.4446 11.7663 3.7780 2.2192 2.2192 2.5340 2.5340 1.9045 1.1832 1.1832 1.1738 0.8585 0.8585 0.9649 0.8253 0.8253 0.6189 0.6189 0.6724 0.6258 0.4823 0.0942 0.4419 0.4000 0.3819 0.3628 0.1661 0.1674 0.1731 0.1767 0.2008 0.2070 0.3223 0.3223 0.3200 0.2993 0.2747 0.2747 0.2684 0.2528 0.2481 0.2416 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.34322466 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404151.33389850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49055787 PAW double counting = 60886.39589059 -59264.56121106 entropy T*S EENTRO = -0.00142039 eigenvalues EBANDS = -2565.75878699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13980036 eV energy without entropy = -415.13837997 energy(sigma->0) = -415.13932690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5566 total energy-change (2. order) :-0.1060940E-03 (-0.3031380E-06) number of electron 674.0000010 magnetization -0.0008351 augmentation part 200.1306722 magnetization 0.0005972 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.029014 electrons x Angstroem Tr[quadrupol] -14448.110303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.405777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43050E-03 rms(broyden)= 0.42914E-03 rms(prec ) = 0.49005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 19.4774 11.7877 4.1289 2.2503 2.2503 2.5992 2.5992 1.9754 1.2163 1.1168 1.1168 1.1257 0.8835 0.8835 0.9842 0.8029 0.6251 0.6251 0.6805 0.6324 0.5205 0.5205 0.0943 0.4195 0.3817 0.3645 0.3645 0.1661 0.1674 0.1730 0.1767 0.2006 0.2069 0.3226 0.3226 0.3195 0.2995 0.2774 0.2744 0.2678 0.2527 0.2481 0.2415 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05804469 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404151.83253910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49146435 PAW double counting = 60886.37958148 -59264.54534654 entropy T*S EENTRO = -0.00141612 eigenvalues EBANDS = -2564.97553865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13990645 eV energy without entropy = -415.13849033 energy(sigma->0) = -415.13943441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4684 total energy-change (2. order) :-0.1232679E-03 (-0.2286476E-06) number of electron 674.0000010 magnetization 0.0027043 augmentation part 200.1306583 magnetization 0.0034076 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.028042 electrons x Angstroem Tr[quadrupol] -14448.118395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.241459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33366E-03 rms(broyden)= 0.33194E-03 rms(prec ) = 0.38554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 12.9025 8.3849 3.2076 2.7479 2.7479 1.7790 1.7790 1.7249 1.7249 1.0919 1.0919 0.8841 0.8841 0.9756 0.8590 0.7066 0.6299 0.5538 0.5538 0.0938 0.4222 0.4096 0.3744 0.3744 0.1768 0.1729 0.1661 0.1673 0.2014 0.3346 0.3346 0.3179 0.2985 0.2932 0.2751 0.2688 0.2563 0.2395 0.2447 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89372864 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404152.16842087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49192889 PAW double counting = 60886.37994318 -59264.54622358 entropy T*S EENTRO = -0.00141721 eigenvalues EBANDS = -2564.47541222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14002972 eV energy without entropy = -415.13861251 energy(sigma->0) = -415.13955732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4610 total energy-change (2. order) :-0.1112126E-03 (-0.2043225E-06) number of electron 674.0000010 magnetization 0.0007286 augmentation part 200.1306633 magnetization 0.0004508 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.027456 electrons x Angstroem Tr[quadrupol] -14448.122893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 2.112719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22279E-03 rms(broyden)= 0.22022E-03 rms(prec ) = 0.26015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 12.9144 8.2847 3.1758 3.0191 2.7383 1.7772 1.7772 1.9078 1.9078 1.0970 1.0970 1.0700 0.8802 0.8802 0.8506 0.7179 0.6689 0.5995 0.5178 0.5178 0.0915 0.4232 0.4232 0.3993 0.1767 0.1729 0.1661 0.1673 0.2005 0.3562 0.3314 0.3314 0.3165 0.2946 0.2389 0.2448 0.2471 0.2556 0.2689 0.2742 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76498964 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404152.40761870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49229230 PAW double counting = 60886.37420514 -59264.54056918 entropy T*S EENTRO = -0.00141466 eigenvalues EBANDS = -2564.10786893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14014093 eV energy without entropy = -415.13872627 energy(sigma->0) = -415.13966938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4098 total energy-change (2. order) :-0.7254526E-04 (-0.1265899E-06) number of electron 674.0000010 magnetization 0.0006014 augmentation part 200.1307031 magnetization 0.0006133 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028926 electrons x Angstroem Tr[quadrupol] -14448.061478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.931280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14208E-02 rms(broyden)= 0.14204E-02 rms(prec ) = 0.20879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 12.9086 8.4420 3.3683 2.8509 2.8509 1.8083 1.8083 2.1042 1.8540 1.1614 1.1614 0.8923 0.8923 1.0273 0.7971 0.7971 0.6167 0.6167 0.6663 0.6347 0.0245 0.4589 0.4388 0.4010 0.3768 0.1763 0.1727 0.1663 0.1675 0.2018 0.3559 0.3339 0.3210 0.3152 0.2389 0.2470 0.2453 0.2566 0.2871 0.2798 0.2690 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58354823 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404152.48281330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49223995 PAW double counting = 60886.37740075 -59264.54404234 entropy T*S EENTRO = -0.00140746 eigenvalues EBANDS = -2562.85098276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14021348 eV energy without entropy = -415.13880602 energy(sigma->0) = -415.13974433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2567 total energy-change (2. order) :-0.2209899E-04 (-0.1498734E-07) number of electron 674.0000010 magnetization 0.0000914 augmentation part 200.1306930 magnetization 0.0001085 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.029370 electrons x Angstroem Tr[quadrupol] -14448.030011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.332170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12596E-02 rms(broyden)= 0.12591E-02 rms(prec ) = 0.18580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 12.9076 8.3620 3.5479 2.8685 2.8685 1.7850 1.7850 1.9954 1.8710 1.2478 1.2478 0.8724 0.8724 1.0585 0.9916 0.7866 0.6445 0.6445 0.6673 0.6392 0.0225 0.4980 0.4394 0.4142 0.3959 0.3687 0.1728 0.1765 0.1662 0.1675 0.2029 0.3326 0.3185 0.3185 0.3122 0.2300 0.2868 0.2783 0.2690 0.2606 0.2595 0.2453 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98443688 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404152.46617281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49216329 PAW double counting = 60886.38279019 -59264.54938967 entropy T*S EENTRO = -0.00140879 eigenvalues EBANDS = -2562.26849812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14023558 eV energy without entropy = -415.13882679 energy(sigma->0) = -415.13976598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2292 total energy-change (2. order) :-0.3724701E-05 (-0.3478987E-08) number of electron 674.0000010 magnetization 0.0000914 augmentation part 200.1306930 magnetization 0.0001085 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.029314 electrons x Angstroem Tr[quadrupol] -14448.016521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.069154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72142158 Ewald energy TEWEN = 354268.33521014 -Hartree energ DENC = -404152.45659387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49209403 PAW double counting = 60886.38400105 -59264.55063324 entropy T*S EENTRO = -0.00141171 eigenvalues EBANDS = -2562.01496060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14023930 eV energy without entropy = -415.13882759 energy(sigma->0) = -415.13976873 -------------------------------------------------------------------------------------------------------- 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 -73.9161 2 -73.9049 3 -73.9166 4 -73.9074 5 -73.9133 6 -73.9032 7 -73.9102 8 -73.9091 9 -73.9160 10 -73.9087 11 -73.9160 12 -73.9105 13 -73.9120 14 -73.9153 15 -73.9135 16 -73.9091 17 -74.4394 18 -74.4363 19 -74.4292 20 -74.4325 21 -74.4261 22 -74.4324 23 -74.4247 24 -74.4366 25 -74.4323 26 -74.4298 27 -74.4314 28 -74.4350 29 -74.4368 30 -74.4421 31 -74.4293 32 -74.4406 33 -74.4534 34 -74.4376 35 -74.4677 36 -74.4474 37 -74.4302 38 -74.4352 39 -74.4355 40 -74.4489 41 -74.4244 42 -74.4255 43 -74.4257 44 -74.4225 45 -74.4230 46 -74.4366 47 -74.4756 48 -74.4250 49 -73.9429 50 -73.9149 51 -73.9543 52 -73.9038 53 -73.9857 54 -73.9122 55 -73.9294 56 -73.9408 57 -73.9225 58 -73.9198 59 -73.9404 60 -73.9018 61 -73.9432 62 -73.9157 63 -73.9274 64 -73.9449 65 -38.5549 66 -40.1489 67 -39.4760 68 -40.1208 69 -77.2274 70 -76.4895 71 -76.1008 72 -75.7014 73 -94.9146 E-fermi : -0.2669 XC(G=0): -5.1432 alpha+bet : -5.3837 Fermi energy: -0.2668670628 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.5385 1.00000 2 -20.8551 1.00000 3 -20.3385 1.00000 4 -19.6745 1.00000 5 -11.2903 1.00000 6 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161 -3.4642 1.00000 162 -3.4631 1.00000 163 -3.4570 1.00000 164 -3.4536 1.00000 165 -3.4497 1.00000 166 -3.3719 1.00000 167 -3.3641 1.00000 168 -3.3612 1.00000 169 -3.3543 1.00000 170 -3.3506 1.00000 171 -3.3431 1.00000 172 -3.3232 1.00000 173 -3.3078 1.00000 174 -3.2958 1.00000 175 -3.2889 1.00000 176 -3.2819 1.00000 177 -3.2756 1.00000 178 -3.2705 1.00000 179 -3.2668 1.00000 180 -3.2648 1.00000 181 -3.2622 1.00000 182 -3.2603 1.00000 183 -3.2571 1.00000 184 -3.2559 1.00000 185 -3.2552 1.00000 186 -3.2512 1.00000 187 -3.2505 1.00000 188 -3.2482 1.00000 189 -3.2462 1.00000 190 -3.2420 1.00000 191 -3.2365 1.00000 192 -3.2328 1.00000 193 -3.1770 1.00000 194 -3.1424 1.00000 195 -3.1331 1.00000 196 -3.1255 1.00000 197 -3.1239 1.00000 198 -3.1164 1.00000 199 -3.1079 1.00000 200 -3.0815 1.00000 201 -3.0719 1.00000 202 -3.0636 1.00000 203 -3.0574 1.00000 204 -3.0420 1.00000 205 -3.0040 1.00000 206 -2.9895 1.00000 207 -2.9772 1.00000 208 -2.9654 1.00000 209 -2.9647 1.00000 210 -2.9492 1.00000 211 -2.9425 1.00000 212 -2.9384 1.00000 213 -2.9235 1.00000 214 -2.8588 1.00000 215 -2.6936 1.00000 216 -2.5828 1.00000 217 -2.5668 1.00000 218 -2.5611 1.00000 219 -2.5586 1.00000 220 -2.5561 1.00000 221 -2.5474 1.00000 222 -2.5440 1.00000 223 -2.5123 1.00000 224 -2.4975 1.00000 225 -2.4938 1.00000 226 -2.4922 1.00000 227 -2.4905 1.00000 228 -2.4880 1.00000 229 -2.4484 1.00000 230 -2.4362 1.00000 231 -2.4315 1.00000 232 -2.4176 1.00000 233 -2.3770 1.00000 234 -2.3608 1.00000 235 -2.3424 1.00000 236 -2.3032 1.00000 237 -2.2951 1.00000 238 -2.2885 1.00000 239 -2.2846 1.00000 240 -2.2785 1.00000 241 -2.2749 1.00000 242 -2.2715 1.00000 243 -2.2057 1.00000 244 -2.1983 1.00000 245 -2.1944 1.00000 246 -2.1887 1.00000 247 -2.1228 1.00000 248 -2.0491 1.00000 249 -1.9247 1.00000 250 -1.9041 1.00000 251 -1.9034 1.00000 252 -1.8965 1.00000 253 -1.8924 1.00000 254 -1.8835 1.00000 255 -1.8544 1.00000 256 -1.8364 1.00000 257 -1.8231 1.00000 258 -1.8172 1.00000 259 -1.8133 1.00000 260 -1.8112 1.00000 261 -1.8071 1.00000 262 -1.8000 1.00000 263 -1.7822 1.00000 264 -1.7812 1.00000 265 -1.7756 1.00000 266 -1.7753 1.00000 267 -1.7743 1.00000 268 -1.7558 1.00000 269 -1.6160 1.00000 270 -1.6046 1.00000 271 -1.6031 1.00000 272 -1.5956 1.00000 273 -1.5916 1.00000 274 -1.5879 1.00000 275 -1.5525 1.00000 276 -1.5401 1.00000 277 -1.5351 1.00000 278 -1.5318 1.00000 279 -1.5177 1.00000 280 -1.4928 1.00000 281 -1.4903 1.00000 282 -1.4818 1.00000 283 -1.4772 1.00000 284 -1.4712 1.00000 285 -1.4569 1.00000 286 -1.4479 1.00000 287 -1.4194 1.00000 288 -1.3316 1.00000 289 -1.3292 1.00000 290 -1.3230 1.00000 291 -1.3223 1.00000 292 -1.3189 1.00000 293 -1.3141 1.00000 294 -1.2911 1.00000 295 -1.2120 1.00000 296 -1.2099 1.00000 297 -1.2048 1.00000 298 -1.0350 1.00000 299 -1.0251 1.00000 300 -0.9924 1.00000 301 -0.8067 1.00000 302 -0.8048 1.00000 303 -0.8016 1.00000 304 -0.7999 1.00000 305 -0.7964 1.00000 306 -0.7941 1.00000 307 -0.7364 1.00000 308 -0.7339 1.00000 309 -0.6490 1.00000 310 -0.6162 1.00000 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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) -37.79878 E6 (eV) : -19.9975 E8 (eV) : -17.8013 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389800.66614389126.39953************ -342.66122 -88.89394 63.62573 Hartree400024.83282399455.49454************ -253.37462 -106.88684 70.66870 E(xc) -2989.53406 -2989.86319 -3008.33895 -0.34030 -0.01339 -0.00340 Local ************************807811.87260 586.05578 198.88371 -136.39544 n-local 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-.994E+01 -.786E+01 -.474E-04 0.716E-04 -.897E-02 ----------------------------------------------------------------------------------------------- -.637E+02 -.565E+02 -.175E+01 -.227E-12 0.227E-12 0.728E-11 0.637E+02 0.564E+02 -.593E+00 -.386E-05 0.198E-02 0.235E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00398 6.36661 0.02646 -0.006853 -0.001617 0.017802 9.61867 8.76578 0.02179 0.000708 0.003752 0.007613 8.23377 6.36609 0.02955 0.004231 0.008254 0.016698 6.84749 8.76683 0.02629 -0.004476 -0.001340 0.029045 12.39082 3.96410 0.02913 -0.000481 0.005933 0.023133 11.00515 1.56463 0.02848 0.007849 -0.004857 0.044298 9.61927 3.96553 0.02590 -0.002171 0.006154 0.027629 2.68872 1.56582 0.02609 0.008514 0.002620 0.014693 15.16265 8.76659 0.03146 0.001002 -0.001471 0.033045 13.77522 6.36597 0.02786 -0.003616 0.004295 0.011661 12.38948 8.76591 0.02695 0.000771 0.004379 0.016449 5.46156 6.36558 0.02926 0.004602 0.005060 0.016845 8.23315 1.56394 0.02754 -0.002189 0.003844 0.030219 6.84746 3.96508 0.03015 0.004068 0.000360 0.020878 5.46104 1.56468 0.02919 -0.008015 -0.005240 0.014503 4.07511 3.96464 0.02825 0.000494 -0.000176 0.017930 12.38940 7.16296 2.32460 0.003673 0.002230 -0.034727 11.00485 4.76310 2.32482 -0.018792 -0.008754 -0.011926 9.61883 7.16520 2.32793 0.001859 -0.008728 -0.045779 13.77974 4.76272 2.32827 -0.022739 -0.002752 -0.065719 11.00318 9.56370 2.32516 0.014637 0.001122 -0.032719 4.07780 2.36612 2.33016 0.010638 -0.014928 -0.036046 8.23497 9.56585 2.31952 -0.002843 -0.009058 -0.022560 12.39791 2.36643 2.33241 -0.017624 -0.021804 -0.043839 8.23015 4.76560 2.32836 0.027525 -0.026035 -0.024119 6.84646 7.16150 2.32941 0.011823 0.003145 -0.053290 5.46017 4.76313 2.33028 0.013252 -0.013694 -0.089029 15.16327 7.15901 2.32831 -0.010945 0.020839 -0.065012 9.61992 2.36325 2.32556 -0.003177 -0.000523 -0.003941 13.77568 9.56437 2.32796 -0.003351 0.008424 -0.021456 6.84260 2.36474 2.32859 0.033607 -0.016437 -0.023610 16.54947 9.55827 2.33222 -0.001061 0.016997 -0.025326 5.46523 3.16001 4.59032 0.005100 -0.021407 -0.052611 4.07369 5.55889 4.57453 -0.006199 -0.007325 -0.070291 2.69530 3.15861 4.59364 -0.039220 -0.018717 -0.062179 12.38522 5.55503 4.57711 -0.016917 -0.002549 -0.044526 6.85218 0.76111 4.58639 -0.008167 0.002460 -0.007773 11.00404 7.95795 4.58068 0.006964 0.001933 -0.022808 4.07572 0.75576 4.57945 0.002277 0.002314 -0.013532 13.77648 7.96384 4.57713 -0.002782 0.011706 -0.037393 9.61746 5.55177 4.58880 0.009009 -0.009891 -0.035050 8.23760 3.15496 4.58441 0.032125 -0.024306 0.001132 6.85207 5.55406 4.58523 0.018992 0.013603 -0.107098 11.00254 3.15764 4.58591 0.000162 -0.016963 -0.027304 8.23263 7.96084 4.57842 0.004314 0.009766 -0.037162 1.30085 0.75900 4.57913 0.010853 -0.003007 -0.011919 5.46231 7.95555 4.58960 -0.000711 0.040621 -0.058114 9.61633 0.76094 4.58735 0.011720 -0.000249 -0.009761 6.86174 3.93032 6.86832 -0.073288 0.053532 -0.153930 5.45975 1.54099 6.87253 -0.003739 -0.017979 0.071899 4.06015 3.94873 6.85975 -0.020952 -0.020018 -0.028512 8.23611 1.55255 6.91146 0.003025 -0.046787 -0.054334 5.46980 6.36416 6.83918 -0.020640 -0.001377 -0.022831 15.15601 8.75968 6.87763 0.000514 0.007320 0.064252 13.75402 6.36390 6.84354 -0.007244 0.012811 0.015046 12.38724 8.75534 6.87257 -0.004594 0.017865 0.059175 2.68554 1.54180 6.87356 -0.002471 0.006215 0.052349 12.37937 3.94988 6.87489 -0.021367 0.007472 0.058809 11.00370 1.54941 6.87411 -0.005855 0.006878 0.073948 9.61942 3.94278 6.91016 0.096714 -0.009522 -0.112952 9.61814 8.74771 6.87449 0.015582 0.037923 0.047650 8.24765 6.36083 6.87859 0.063415 0.141457 -0.203990 6.85354 8.75608 6.87502 -0.004797 0.025463 0.066879 10.99932 6.34855 6.87627 -0.002192 -0.004888 0.063533 8.28330 3.57968 9.42383 -0.832142 1.876790 1.629451 8.19515 5.52432 8.97486 -0.401730 -0.595602 -0.308715 5.56703 4.74729 9.46508 -0.851153 0.419614 -0.190969 4.77253 6.09416 9.41479 -0.220139 -0.314016 -0.004973 7.57620 4.80493 9.34595 1.381351 0.070645 -0.491137 4.70472 5.15192 9.13461 0.865957 -0.029484 0.691453 8.52747 3.44127 10.87905 0.258272 0.149977 0.134188 6.29815 4.58777 11.50132 3.547723 0.516603 0.408361 7.82534 4.75462 11.30013 -3.828693 -2.248875 -1.011606 ----------------------------------------------------------------------------------- total drift: -0.000327 -0.000102 0.002698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.9390214599 eV energy without entropy= -452.9376097491 energy(sigma->0) = -452.93855089 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.202 7.790 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.213 7.202 7.790 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.791 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.197 7.835 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.833 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.835 32 0.365 0.273 7.196 7.833 33 0.366 0.276 7.195 7.837 34 0.367 0.276 7.200 7.843 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.836 38 0.366 0.273 7.198 7.837 39 0.365 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.365 0.273 7.198 7.837 43 0.366 0.275 7.200 7.841 44 0.365 0.273 7.199 7.837 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.192 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.221 7.805 50 0.375 0.215 7.205 7.795 51 0.361 0.212 7.212 7.786 52 0.375 0.214 7.204 7.793 53 0.366 0.218 7.215 7.799 54 0.375 0.215 7.205 7.795 55 0.376 0.215 7.211 7.802 56 0.376 0.216 7.201 7.794 57 0.375 0.215 7.203 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.217 7.200 7.793 60 0.376 0.216 7.210 7.802 61 0.377 0.217 7.201 7.794 62 0.381 0.222 7.221 7.823 63 0.376 0.216 7.203 7.795 64 0.377 0.217 7.201 7.795 65 0.731 0.333 0.153 1.217 66 1.125 0.618 0.320 2.063 67 1.121 0.612 0.329 2.062 68 1.162 0.617 0.344 2.122 69 0.155 0.621 0.000 0.776 70 0.148 0.636 0.000 0.784 71 0.154 0.622 0.000 0.776 72 0.155 0.614 0.000 0.770 73 0.529 0.665 0.080 1.273 -------------------------------------------------- tot 28.96 20.96 462.09 512.02 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): 5399.331 User time (sec): 4418.112 System time (sec): 981.219 Elapsed time (sec): 5403.408 Maximum memory used (kb): 214944. Average memory used (kb): N/A Minor page faults: 194918 Major page faults: 9 Voluntary context switches: 3716