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 2024.09.29 00:03:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 39 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 26 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 66 2.76 50 2.77 33 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.11 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.531 0.417 0.328- 69 0.92 71 1.59 66 1.67 73 2.09 66 0.455 0.569 0.300- 69 1.01 65 1.67 62 2.11 49 2.76 67 0.246 0.508 0.329- 70 0.98 68 1.53 68 0.104 0.642 0.329- 70 0.97 67 1.53 69 0.451 0.501 0.322- 65 0.92 66 1.01 70 0.151 0.547 0.318- 68 0.97 67 0.98 71 0.598 0.342 0.376- 65 1.59 72 0.343 0.467 0.395- 73 0.477 0.460 0.398- 65 2.09 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660824710 0.663025400 0.000676160 0.411057710 0.913035430 0.000554380 0.410980000 0.663102180 0.000637120 0.160795790 0.913094330 0.000888300 0.910816170 0.412914940 0.000713020 0.911143210 0.162717180 0.001046090 0.661052660 0.412892640 0.000754410 0.160997160 0.163033560 0.000738900 0.910868370 0.913018110 0.001060810 0.910592720 0.663180310 0.000564420 0.660802310 0.912970310 0.000784570 0.160837280 0.663064770 0.000543260 0.661036480 0.162726890 0.000909320 0.411135170 0.412809010 0.000686230 0.411068830 0.162803860 0.000880300 0.160976520 0.412854010 0.000551740 0.744419870 0.745839000 0.079767200 0.744734640 0.495521240 0.079737430 0.494480980 0.746153610 0.079633890 0.994474260 0.495801060 0.079437210 0.494609090 0.995756060 0.079970510 0.244786290 0.245986640 0.079824780 0.244620550 0.996263130 0.079666780 0.995017010 0.245622330 0.079933650 0.494606730 0.495807500 0.079540100 0.244355070 0.745862830 0.079609890 0.244521450 0.495684350 0.079400840 0.994585150 0.745626750 0.079731020 0.744919520 0.245368210 0.079895080 0.744442140 0.995749380 0.080068230 0.494621450 0.245698190 0.079902030 0.994915980 0.995182480 0.080340710 0.328358080 0.328367070 0.157381780 0.077857390 0.578370970 0.156732350 0.077987790 0.328378960 0.157462350 0.827939380 0.578149800 0.157238290 0.578117740 0.078793490 0.157862000 0.577983820 0.828772640 0.157645730 0.327869890 0.079023010 0.157699620 0.827735650 0.829224710 0.157523810 0.578710340 0.578376170 0.157090370 0.579077770 0.328263340 0.157314270 0.328190590 0.578583400 0.156766970 0.828792430 0.327728620 0.157583520 0.327290040 0.830281310 0.156977460 0.077988550 0.078649090 0.157839720 0.078336920 0.828168860 0.157943920 0.828361400 0.078388380 0.157988050 0.412424870 0.410283730 0.235447420 0.411679420 0.160860900 0.236975660 0.160414670 0.410505270 0.235506680 0.661780190 0.161306270 0.237100900 0.161381020 0.661344450 0.235596740 0.910985240 0.911740180 0.237211320 0.909413850 0.662363140 0.235498270 0.661113900 0.911897350 0.237018500 0.161251440 0.160971570 0.236971570 0.910810460 0.411402290 0.236699670 0.911413870 0.161316240 0.237204980 0.662599030 0.410997760 0.236397080 0.411335550 0.912105830 0.236800290 0.411590160 0.664064960 0.234507350 0.161511000 0.912054430 0.236954020 0.661412890 0.661830880 0.236682140 0.530667330 0.417452530 0.328251930 0.454664070 0.568560740 0.300031900 0.245912710 0.508286880 0.329473290 0.103924040 0.642454700 0.328945970 0.451266940 0.500573110 0.322469500 0.151193010 0.547362940 0.317736250 0.598031870 0.342346800 0.375865040 0.343039800 0.467160690 0.395160750 0.476653750 0.460390300 0.397775620 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66082471 0.66302540 0.00067616 0.41105771 0.91303543 0.00055438 0.41098000 0.66310218 0.00063712 0.16079579 0.91309433 0.00088830 0.91081617 0.41291494 0.00071302 0.91114321 0.16271718 0.00104609 0.66105266 0.41289264 0.00075441 0.16099716 0.16303356 0.00073890 0.91086837 0.91301811 0.00106081 0.91059272 0.66318031 0.00056442 0.66080231 0.91297031 0.00078457 0.16083728 0.66306477 0.00054326 0.66103648 0.16272689 0.00090932 0.41113517 0.41280901 0.00068623 0.41106883 0.16280386 0.00088030 0.16097652 0.41285401 0.00055174 0.74441987 0.74583900 0.07976720 0.74473464 0.49552124 0.07973743 0.49448098 0.74615361 0.07963389 0.99447426 0.49580106 0.07943721 0.49460909 0.99575606 0.07997051 0.24478629 0.24598664 0.07982478 0.24462055 0.99626313 0.07966678 0.99501701 0.24562233 0.07993365 0.49460673 0.49580750 0.07954010 0.24435507 0.74586283 0.07960989 0.24452145 0.49568435 0.07940084 0.99458515 0.74562675 0.07973102 0.74491952 0.24536821 0.07989508 0.74444214 0.99574938 0.08006823 0.49462145 0.24569819 0.07990203 0.99491598 0.99518248 0.08034071 0.32835808 0.32836707 0.15738178 0.07785739 0.57837097 0.15673235 0.07798779 0.32837896 0.15746235 0.82793938 0.57814980 0.15723829 0.57811774 0.07879349 0.15786200 0.57798382 0.82877264 0.15764573 0.32786989 0.07902301 0.15769962 0.82773565 0.82922471 0.15752381 0.57871034 0.57837617 0.15709037 0.57907777 0.32826334 0.15731427 0.32819059 0.57858340 0.15676697 0.82879243 0.32772862 0.15758352 0.32729004 0.83028131 0.15697746 0.07798855 0.07864909 0.15783972 0.07833692 0.82816886 0.15794392 0.82836140 0.07838838 0.15798805 0.41242487 0.41028373 0.23544742 0.41167942 0.16086090 0.23697566 0.16041467 0.41050527 0.23550668 0.66178019 0.16130627 0.23710090 0.16138102 0.66134445 0.23559674 0.91098524 0.91174018 0.23721132 0.90941385 0.66236314 0.23549827 0.66111390 0.91189735 0.23701850 0.16125144 0.16097157 0.23697157 0.91081046 0.41140229 0.23669967 0.91141387 0.16131624 0.23720498 0.66259903 0.41099776 0.23639708 0.41133555 0.91210583 0.23680029 0.41159016 0.66406496 0.23450735 0.16151100 0.91205443 0.23695402 0.66141289 0.66183088 0.23668214 0.53066733 0.41745253 0.32825193 0.45466407 0.56856074 0.30003190 0.24591271 0.50828688 0.32947329 0.10392404 0.64245470 0.32894597 0.45126694 0.50057311 0.32246950 0.15119301 0.54736294 0.31773625 0.59803187 0.34234680 0.37586504 0.34303980 0.46716069 0.39516075 0.47665375 0.46039030 0.39777562 position of ions in cartesian coordinates (Angst): 11.00194441 6.36606250 0.01964408 9.61872080 8.76654290 0.01610608 8.23236697 6.36679970 0.01850987 6.84441868 8.76710843 0.02580726 12.38709986 3.96461782 0.02071495 11.00376716 1.56233492 0.03039144 9.61787343 3.96440370 0.02191743 2.68872750 1.56537266 0.02146683 15.15997510 8.76637660 0.03081909 13.77195585 6.36754987 0.01639776 12.38725297 8.76591765 0.02279365 5.45885252 6.36644051 0.01578301 8.23091293 1.56242815 0.02641794 6.84659986 3.96360073 0.01993664 5.45997352 1.56316718 0.02557484 4.07336563 3.96403280 0.01602938 12.38782849 7.16120029 2.31742956 11.00369454 4.75776521 2.31656467 9.61852529 7.16422103 2.31355658 13.77408365 4.76045191 2.30784255 11.00360412 9.56078804 2.32333620 4.07753531 2.36184967 2.31910240 8.23481734 9.56565669 2.31451212 12.39324799 2.35835174 2.32226533 8.23213853 4.76051375 2.31083176 6.84379266 7.16142910 2.31285932 5.45878561 4.75933132 2.30678592 15.16020909 7.15916237 2.31637844 9.61903368 2.35591179 2.32114478 13.77344088 9.56072390 2.32617521 6.84583348 2.35908011 2.32134670 16.54727647 9.55528079 2.33409141 5.46075903 3.15282837 4.57232031 4.06936709 5.55324991 4.55345281 2.68499482 3.15294253 4.57466107 12.38422431 5.55112634 4.56815158 6.84632070 0.75653856 4.58627186 11.00230723 7.95749065 4.57998870 4.07312039 0.75874231 4.58155433 13.77378657 7.96183122 4.57644663 9.62230198 5.55329984 4.56385415 8.23988789 3.15183240 4.57035899 6.84596359 5.55528956 4.55445860 11.00548491 3.14669827 4.57818135 8.23125385 7.97197620 4.56057384 1.30063841 0.75515210 4.58562458 5.45942549 7.95169344 4.58865184 9.61850118 0.75264888 4.58993392 6.84689988 3.93935416 6.84031545 5.45597237 1.54451178 6.88471451 4.05411634 3.94148128 6.84203710 8.23128323 1.54878802 6.88835303 5.45534441 6.34992280 6.84465356 15.15418668 8.75410651 6.89156100 13.75435590 6.35970379 6.84179277 12.38475964 8.75561558 6.88595911 2.68011614 1.54557439 6.88459568 12.37865126 3.95009405 6.87669633 10.99900190 1.54888375 6.89137681 9.62451371 3.94620994 6.86790536 9.61664800 8.75761731 6.87961959 8.24446888 6.37604387 6.81300415 6.84658351 8.75712379 6.88408581 11.00184374 6.35459327 6.87618704 8.19758197 4.00818565 9.53651031 8.19260218 5.45905663 8.71665037 5.54407186 4.88033497 9.57199376 4.71361030 6.16855217 9.55667385 7.77805257 4.80627093 9.36851677 4.71054026 5.25552518 9.23100444 8.52810102 3.28705525 10.91978600 6.39292915 4.48546036 11.48037292 7.83676221 4.42045421 11.55634120 -------------------------------------------------------------------------------------------------------- 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 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4230345E+04 (-0.2538984E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14422.556796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738918 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403970.28808669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13974194 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00201005 eigenvalues EBANDS = 2467.96870688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.34472242 eV energy without entropy = 4230.34271237 energy(sigma->0) = 4230.34405240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4332993E+04 (-0.3932063E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14422.556796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738918 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403970.28808669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13974194 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00319601 eigenvalues EBANDS = -1865.02531804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.64811654 eV energy without entropy = -102.65131255 energy(sigma->0) = -102.64918188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3239968E+03 (-0.3027813E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14422.556796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738918 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403970.28808669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13974194 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00997076 eigenvalues EBANDS = -2189.02887055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.64489429 eV energy without entropy = -426.65486506 energy(sigma->0) = -426.64821788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8531071E+01 (-0.8430353E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14422.556796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738918 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403970.28808669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13974194 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01047097 eigenvalues EBANDS = -2197.56044206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.17596560 eV energy without entropy = -435.18643657 energy(sigma->0) = -435.17945593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2920408E+00 (-0.2912688E+00) number of electron 674.0000009 magnetization 69.8680101 augmentation part 188.3303767 magnetization 53.6511834 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14422.556796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99516E+01 rms(broyden)= 0.99512E+01 rms(prec ) = 0.10029E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738918 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403970.28808669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13974194 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01053544 eigenvalues EBANDS = -2197.85254734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46800641 eV energy without entropy = -435.47854186 energy(sigma->0) = -435.47151823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4678289E+02 (-0.1126242E+02) number of electron 674.0000009 magnetization 67.2578470 augmentation part 199.4326426 magnetization 50.3641444 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.882760 electrons x Angstroem Tr[quadrupol] -14409.434255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022798 eV added-field ion interaction 10.113573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73499E+01 rms(broyden)= 0.73494E+01 rms(prec ) = 0.79343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.74307916 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403130.51524081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.95666630 PAW double counting = 52071.16421768 -50363.19929874 entropy T*S EENTRO = 0.00509902 eigenvalues EBANDS = -2915.85267804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68511807 eV energy without entropy = -388.69021709 energy(sigma->0) = -388.68681774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.4383903E+03 (-0.4741017E+02) number of electron 674.0000008 magnetization 65.8019176 augmentation part 181.4271802 magnetization 46.0208799 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.633404 electrons x Angstroem Tr[quadrupol] -14428.180040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.287289 eV added-field ion interaction -75.997342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15703E+02 rms(broyden)= 0.15703E+02 rms(prec ) = 0.20960E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5799 1.0322 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.36767187 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403895.78040527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22256010 PAW double counting = 55825.56123082 -54149.21606128 entropy T*S EENTRO = 0.00356503 eigenvalues EBANDS = -2462.24706644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.07546781 eV energy without entropy = -827.07903284 energy(sigma->0) = -827.07665615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9907 total energy-change (2. order) : 0.3303689E+03 (-0.1023967E+02) number of electron 674.0000009 magnetization 62.9113757 augmentation part 195.3828253 magnetization 51.3877417 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.285001 electrons x Angstroem Tr[quadrupol] -14424.844971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048307 eV added-field ion interaction 30.057802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91737E+01 rms(broyden)= 0.91734E+01 rms(prec ) = 0.10222E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6087 1.3516 0.3091 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.66179825 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403728.28002719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00768049 PAW double counting = 57789.74837850 -56137.34321827 entropy T*S EENTRO = -0.00272831 eigenvalues EBANDS = -2382.51144832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.70652749 eV energy without entropy = -496.70379918 energy(sigma->0) = -496.70561805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.4671394E+02 (-0.6556548E+01) number of electron 674.0000009 magnetization 60.3966771 augmentation part 198.4903711 magnetization 48.3871313 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.426390 electrons x Angstroem Tr[quadrupol] -14406.328594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059522 eV added-field ion interaction -41.876690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70429E+01 rms(broyden)= 0.70426E+01 rms(prec ) = 0.98455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 1.6686 0.6536 0.3637 0.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.71609138 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403132.13959148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05054499 PAW double counting = 60574.01599454 -58951.47365414 entropy T*S EENTRO = -0.00108496 eigenvalues EBANDS = -2835.17392105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.99258336 eV energy without entropy = -449.99149841 energy(sigma->0) = -449.99222171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) : 0.7751292E+02 (-0.3814166E+01) number of electron 674.0000009 magnetization 58.3470733 augmentation part 199.5768846 magnetization 42.7658305 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.855730 electrons x Angstroem Tr[quadrupol] -14437.375750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100747 eV added-field ion interaction -65.555070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23791E+01 rms(broyden)= 0.23789E+01 rms(prec ) = 0.29535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 1.7535 0.6611 0.6611 0.3290 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.99648645 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403867.72924375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00008370 PAW double counting = 60909.89977278 -59281.81913823 entropy T*S EENTRO = -0.01781267 eigenvalues EBANDS = -2006.82284987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.47966423 eV energy without entropy = -372.46185157 energy(sigma->0) = -372.47372668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.4411224E+00 (-0.1730789E+01) number of electron 674.0000010 magnetization 56.7907560 augmentation part 201.1257385 magnetization 40.4078472 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.732324 electrons x Angstroem Tr[quadrupol] -14433.834373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015690 eV added-field ion interaction -25.869903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31930E+01 rms(broyden)= 0.31925E+01 rms(prec ) = 0.36360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 2.0684 0.6645 0.5066 0.5066 0.1197 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76671102 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403708.57871352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59879185 PAW double counting = 61471.89583370 -59848.45988070 entropy T*S EENTRO = -0.01034426 eigenvalues EBANDS = -2201.14622210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.92078665 eV energy without entropy = -372.91044239 energy(sigma->0) = -372.91733856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) : 0.2880839E+00 (-0.4592775E+00) number of electron 674.0000010 magnetization 55.3998754 augmentation part 201.2858895 magnetization 37.7675073 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.069311 electrons x Angstroem Tr[quadrupol] -14433.126989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -3.275653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25616E+01 rms(broyden)= 0.25615E+01 rms(prec ) = 0.33237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 2.1583 0.6914 0.5184 0.5184 0.1196 0.3154 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37650994 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403688.99170558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22487973 PAW double counting = 62072.91632425 -60454.88521241 entropy T*S EENTRO = -0.00163974 eigenvalues EBANDS = -2237.28489633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.63270278 eV energy without entropy = -372.63106304 energy(sigma->0) = -372.63215620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.1357503E+01 (-0.3170828E+00) number of electron 674.0000010 magnetization 53.9688933 augmentation part 200.9708187 magnetization 38.3954529 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.035366 electrons x Angstroem Tr[quadrupol] -14429.570258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.460372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15245E+01 rms(broyden)= 0.15244E+01 rms(prec ) = 0.16413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 2.1120 0.6412 0.6412 0.6205 0.6205 0.1196 0.2900 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11263863 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403631.94639380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.55718637 PAW double counting = 62452.61340138 -60838.16600163 entropy T*S EENTRO = -0.01056502 eigenvalues EBANDS = -2293.16350916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.99020587 eV energy without entropy = -373.97964086 energy(sigma->0) = -373.98668420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.4805585E+01 (-0.1634980E+00) number of electron 674.0000009 magnetization 52.8119230 augmentation part 200.7963202 magnetization 37.3378324 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043857 electrons x Angstroem Tr[quadrupol] -14425.890482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 1.418416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15787E+01 rms(broyden)= 0.15786E+01 rms(prec ) = 0.18058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 2.0200 0.8635 0.8635 0.5507 0.5507 0.1196 0.2983 0.2983 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07066297 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403573.26387970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34152504 PAW double counting = 62389.16835074 -60773.09343940 entropy T*S EENTRO = -0.00782312 eigenvalues EBANDS = -2355.02422426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.79579038 eV energy without entropy = -378.78796726 energy(sigma->0) = -378.79318267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.1973484E+01 (-0.8062575E-01) number of electron 674.0000009 magnetization 50.8375434 augmentation part 200.7206753 magnetization 35.2188408 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.017941 electrons x Angstroem Tr[quadrupol] -14424.905780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.526730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14000E+01 rms(broyden)= 0.13999E+01 rms(prec ) = 0.16875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 1.9730 1.1016 1.1016 0.5013 0.5013 0.1196 0.4377 0.3968 0.3179 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17902397 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403559.06133845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12990262 PAW double counting = 62252.06282350 -60633.40792556 entropy T*S EENTRO = -0.01043455 eigenvalues EBANDS = -2371.67436298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76927408 eV energy without entropy = -380.75883953 energy(sigma->0) = -380.76579590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.5429409E+01 (-0.1491493E+00) number of electron 674.0000009 magnetization 47.6306612 augmentation part 200.4994617 magnetization 32.3635441 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.093772 electrons x Angstroem Tr[quadrupol] -14424.213684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 1.354106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13939E+01 rms(broyden)= 0.13939E+01 rms(prec ) = 0.16674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 2.0046 1.3361 1.3361 0.5394 0.5394 0.6628 0.1196 0.3713 0.2813 0.2813 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00615267 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403561.53597770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47390872 PAW double counting = 62241.33349680 -60621.03448714 entropy T*S EENTRO = -0.01205896 eigenvalues EBANDS = -2373.44275461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.19868286 eV energy without entropy = -386.18662390 energy(sigma->0) = -386.19466321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.4894286E+01 (-0.1974072E+00) number of electron 674.0000009 magnetization 45.6687042 augmentation part 200.2600688 magnetization 30.7461888 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.259375 electrons x Angstroem Tr[quadrupol] -14423.709860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction 2.197717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99041E+00 rms(broyden)= 0.99039E+00 rms(prec ) = 0.11743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 1.9920 1.9920 1.1380 0.5660 0.5660 0.7231 0.4809 0.1196 0.3114 0.3114 0.2865 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84805202 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403567.02792748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.79694798 PAW double counting = 62305.09814340 -60683.89017330 entropy T*S EENTRO = -0.00926218 eigenvalues EBANDS = -2370.92178641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09296862 eV energy without entropy = -391.08370645 energy(sigma->0) = -391.08988123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.2753287E+01 (-0.6953899E-01) number of electron 674.0000009 magnetization 44.0658672 augmentation part 200.2493234 magnetization 29.8686629 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.335910 electrons x Angstroem Tr[quadrupol] -14423.101735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003301 eV added-field ion interaction 1.843984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85105E+00 rms(broyden)= 0.85104E+00 rms(prec ) = 0.98160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.0874 2.0874 0.9772 0.8249 0.5863 0.5863 0.1196 0.4028 0.4028 0.3714 0.3157 0.2410 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49298659 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403555.34926233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.63113579 PAW double counting = 62267.14576231 -60645.53400177 entropy T*S EENTRO = -0.01312401 eigenvalues EBANDS = -2383.23279001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.84625608 eV energy without entropy = -393.83313207 energy(sigma->0) = -393.84188141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.1995157E+01 (-0.3252314E-01) number of electron 674.0000009 magnetization 41.7070660 augmentation part 200.3005521 magnetization 28.1475337 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.385042 electrons x Angstroem Tr[quadrupol] -14422.302924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004337 eV added-field ion interaction 0.964874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78799E+00 rms(broyden)= 0.78799E+00 rms(prec ) = 0.91115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 2.4265 1.8012 0.9194 0.9194 0.7148 0.7148 0.5448 0.5448 0.1196 0.3553 0.2982 0.2982 0.2617 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61284010 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403537.50422664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.11822101 PAW double counting = 62225.50157219 -60603.81166700 entropy T*S EENTRO = -0.01522419 eigenvalues EBANDS = -2400.75596633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.84141349 eV energy without entropy = -395.82618930 energy(sigma->0) = -395.83633876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.2181522E+01 (-0.4450610E-01) number of electron 674.0000009 magnetization 38.9542158 augmentation part 200.3567033 magnetization 26.3642484 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.424489 electrons x Angstroem Tr[quadrupol] -14421.641266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005272 eV added-field ion interaction 1.063723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78944E+00 rms(broyden)= 0.78944E+00 rms(prec ) = 0.90848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7397 2.6252 1.7272 1.1523 1.1523 0.7451 0.7451 0.5430 0.5430 0.1196 0.3937 0.3095 0.3095 0.2887 0.2452 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71075534 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403523.04593583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.53377285 PAW double counting = 62183.82683194 -60562.09759356 entropy T*S EENTRO = -0.00984628 eigenvalues EBANDS = -2415.95395777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02293595 eV energy without entropy = -398.01308967 energy(sigma->0) = -398.01965386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11641 total energy-change (2. order) :-0.2212333E+01 (-0.5189218E-01) number of electron 674.0000009 magnetization 34.0553790 augmentation part 200.3744645 magnetization 22.4402502 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.394803 electrons x Angstroem Tr[quadrupol] -14421.661123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004560 eV added-field ion interaction 11.590813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74760E+00 rms(broyden)= 0.74760E+00 rms(prec ) = 0.86620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8109 3.1479 1.9079 1.5132 1.5132 0.7286 0.7286 0.5595 0.5595 0.5738 0.1196 0.3244 0.3244 0.3184 0.2547 0.1956 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23855707 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403514.99439957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.98188048 PAW double counting = 62126.71193278 -60504.68768364 entropy T*S EENTRO = -0.00350731 eigenvalues EBANDS = -2435.49508652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.23526936 eV energy without entropy = -400.23176205 energy(sigma->0) = -400.23410025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12809 total energy-change (2. order) :-0.3869972E+01 (-0.1234757E+00) number of electron 674.0000009 magnetization 28.8306887 augmentation part 200.2758450 magnetization 18.9089667 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.380956 electrons x Angstroem Tr[quadrupol] -14422.036335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004246 eV added-field ion interaction 13.457564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54427E+00 rms(broyden)= 0.54426E+00 rms(prec ) = 0.58480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 4.0805 2.1484 1.6093 1.6093 0.7616 0.7616 0.5626 0.5626 0.5845 0.1196 0.4157 0.3297 0.3128 0.3128 0.2554 0.1956 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.10562225 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403521.57355429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.99679239 PAW double counting = 61986.06885974 -60362.87286707 entropy T*S EENTRO = -0.01859631 eigenvalues EBANDS = -2432.82453565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.10524158 eV energy without entropy = -404.08664527 energy(sigma->0) = -404.09904281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) :-0.4460726E+01 (-0.1218353E+00) number of electron 674.0000009 magnetization 26.0019450 augmentation part 200.0932721 magnetization 18.0911360 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.307378 electrons x Angstroem Tr[quadrupol] -14423.180911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002764 eV added-field ion interaction 12.692579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43836E+00 rms(broyden)= 0.43835E+00 rms(prec ) = 0.44363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 4.3774 2.2904 1.6686 1.6686 0.7872 0.7872 0.5624 0.5624 0.5233 0.5233 0.1196 0.3253 0.3095 0.3095 0.2854 0.2484 0.1963 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34211861 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403540.51236949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36483661 PAW double counting = 61829.53006231 -60205.08549441 entropy T*S EENTRO = -0.02367829 eigenvalues EBANDS = -2415.19448044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56596774 eV energy without entropy = -408.54228945 energy(sigma->0) = -408.55807498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.2012425E+01 (-0.3351646E-01) number of electron 674.0000009 magnetization 25.4155426 augmentation part 200.0324017 magnetization 18.8454886 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.215851 electrons x Angstroem Tr[quadrupol] -14423.934910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction 8.269109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45186E+00 rms(broyden)= 0.45185E+00 rms(prec ) = 0.45569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 4.3552 2.2578 1.6491 1.6491 0.7832 0.7832 0.5623 0.5623 0.5372 0.5372 0.1196 0.3131 0.3131 0.3246 0.2918 0.2511 0.1962 0.1919 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92004925 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403551.70559244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64257377 PAW double counting = 61760.26708016 -60135.56355893 entropy T*S EENTRO = -0.03039518 eigenvalues EBANDS = -2400.12158693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57839294 eV energy without entropy = -410.54799776 energy(sigma->0) = -410.56826121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.3185535E+00 (-0.2719898E-02) number of electron 674.0000009 magnetization 26.5404242 augmentation part 200.0282156 magnetization 20.2664484 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.192488 electrons x Angstroem Tr[quadrupol] -14424.119719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001084 eV added-field ion interaction 7.374094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45014E+00 rms(broyden)= 0.45014E+00 rms(prec ) = 0.45300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 4.3779 2.2166 1.6043 1.6043 0.9707 0.7787 0.7787 0.5619 0.5619 0.5847 0.5847 0.1196 0.3229 0.3229 0.3198 0.3198 0.2524 0.2192 0.1960 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02531397 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403554.22270720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35811149 PAW double counting = 61749.10162634 -60124.39155856 entropy T*S EENTRO = -0.03114888 eigenvalues EBANDS = -2396.74962095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89694644 eV energy without entropy = -410.86579756 energy(sigma->0) = -410.88656348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.4338056E+00 (-0.2766373E-02) number of electron 674.0000009 magnetization 28.7353532 augmentation part 200.0520421 magnetization 21.7874215 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.237481 electrons x Angstroem Tr[quadrupol] -14423.666438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 9.097756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44317E+00 rms(broyden)= 0.44317E+00 rms(prec ) = 0.44817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 4.5669 2.0296 2.2151 1.5732 1.5732 0.7688 0.7688 0.5610 0.5610 0.6442 0.6442 0.1196 0.3615 0.3615 0.3159 0.3159 0.2946 0.2543 0.2029 0.1957 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.74841009 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403546.92740297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75646838 PAW double counting = 61766.25134486 -60141.57888263 entropy T*S EENTRO = -0.02832916 eigenvalues EBANDS = -2405.69778680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46314088 eV energy without entropy = -410.43481172 energy(sigma->0) = -410.45369783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) : 0.5968274E+00 (-0.9516606E-02) number of electron 674.0000009 magnetization 31.6979041 augmentation part 200.1173335 magnetization 23.3896729 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.316102 electrons x Angstroem Tr[quadrupol] -14422.625099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002923 eV added-field ion interaction 12.109671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42820E+00 rms(broyden)= 0.42819E+00 rms(prec ) = 0.43495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 5.3645 4.0966 2.2257 1.5630 1.5630 0.8970 0.8970 0.5604 0.5604 0.6804 0.6804 0.5892 0.1196 0.3570 0.3195 0.3195 0.3257 0.2551 0.2510 0.1961 0.1922 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75905105 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403527.69807152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39616795 PAW double counting = 61789.56869095 -60164.97410721 entropy T*S EENTRO = -0.01601258 eigenvalues EBANDS = -2427.91506947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86631348 eV energy without entropy = -409.85030090 energy(sigma->0) = -409.86097595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14154 total energy-change (2. order) :-0.2834765E+00 (-0.2249162E-01) number of electron 674.0000009 magnetization 35.1597089 augmentation part 200.1931976 magnetization 25.5918562 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.392128 electrons x Angstroem Tr[quadrupol] -14421.178306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004498 eV added-field ion interaction 15.022194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55112E+00 rms(broyden)= 0.55111E+00 rms(prec ) = 0.56364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 5.2596 5.2131 2.2199 1.5583 1.5583 0.9395 0.9395 0.5605 0.5605 0.6690 0.6690 0.5687 0.1196 0.3691 0.3203 0.3203 0.3247 0.2560 0.2560 0.1957 0.1957 0.1775 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.66999906 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403497.43112601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63196760 PAW double counting = 61794.29817446 -60169.78053569 entropy T*S EENTRO = -0.01260290 eigenvalues EBANDS = -2461.53870382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14978993 eV energy without entropy = -410.13718703 energy(sigma->0) = -410.14558897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12065 total energy-change (2. order) : 0.6229657E+00 (-0.8615862E-02) number of electron 674.0000009 magnetization 21.7919109 augmentation part 200.2037089 magnetization 11.4044761 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.501020 electrons x Angstroem Tr[quadrupol] -14420.031683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007344 eV added-field ion interaction 19.193753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67458E+00 rms(broyden)= 0.67458E+00 rms(prec ) = 0.68865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 7.3980 2.2225 1.6361 1.6361 1.6327 1.6327 0.9065 0.9065 0.5607 0.5607 0.7445 0.6595 0.6595 0.1196 0.3697 0.3455 0.3193 0.3193 0.3113 0.2562 0.2447 0.1961 0.1916 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.83871330 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403478.07150089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49344713 PAW double counting = 61823.15321163 -60198.69794539 entropy T*S EENTRO = -0.00606445 eigenvalues EBANDS = -2485.24972296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52682426 eV energy without entropy = -409.52075982 energy(sigma->0) = -409.52480278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16029 total energy-change (2. order) :-0.1710597E+01 (-0.1549618E+00) number of electron 674.0000009 magnetization 13.2653605 augmentation part 200.1414428 magnetization 7.2572298 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.048196 electrons x Angstroem Tr[quadrupol] -14424.734961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 1.846344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55157E+00 rms(broyden)= 0.55154E+00 rms(prec ) = 0.57216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 11.9541 1.8834 1.8834 2.1873 1.7745 1.7745 1.0470 1.0470 0.5608 0.5608 0.6604 0.6604 0.5905 0.5905 0.1196 0.3465 0.3403 0.3175 0.3175 0.2927 0.2548 0.2437 0.1961 0.1917 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49857919 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403550.70449146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55842791 PAW double counting = 61686.10100262 -60061.46528197 entropy T*S EENTRO = -0.02766275 eigenvalues EBANDS = -2395.21103229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23742140 eV energy without entropy = -411.20975864 energy(sigma->0) = -411.22820048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15199 total energy-change (2. order) :-0.9398780E+00 (-0.6667479E-01) number of electron 674.0000009 magnetization 9.3431376 augmentation part 200.0090372 magnetization 7.1301251 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.264850 electrons x Angstroem Tr[quadrupol] -14428.795029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002052 eV added-field ion interaction -5.404964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63157E+00 rms(broyden)= 0.63154E+00 rms(prec ) = 0.65889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 13.3993 2.1914 1.9331 1.9331 1.8099 1.8099 1.0435 1.0435 0.5608 0.5608 0.6593 0.6593 0.5886 0.5886 0.1196 0.3457 0.3457 0.3133 0.3133 0.3018 0.2571 0.2489 0.2189 0.1961 0.1916 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24528719 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403609.82907538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70383674 PAW double counting = 61622.74544837 -59998.48298669 entropy T*S EENTRO = -0.00757904 eigenvalues EBANDS = -2328.56526795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17729940 eV energy without entropy = -412.16972036 energy(sigma->0) = -412.17477306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12766 total energy-change (2. order) :-0.1520720E+01 (-0.1226808E-01) number of electron 674.0000009 magnetization 5.4629728 augmentation part 199.9802443 magnetization 4.1810409 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.412743 electrons x Angstroem Tr[quadrupol] -14430.885871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004984 eV added-field ion interaction -3.497228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49312E+00 rms(broyden)= 0.49311E+00 rms(prec ) = 0.51561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 14.7362 2.1918 1.9696 1.9696 1.8194 1.8194 1.0234 1.0234 0.5608 0.5608 0.6416 0.6416 0.5976 0.5976 0.3994 0.3994 0.1196 0.3217 0.3217 0.3135 0.2909 0.2543 0.2400 0.1735 0.1961 0.1923 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15009199 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403633.78974555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16732645 PAW double counting = 61601.82203248 -59977.81416619 entropy T*S EENTRO = 0.01179478 eigenvalues EBANDS = -2306.25839039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69801906 eV energy without entropy = -413.70981385 energy(sigma->0) = -413.70195066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11848 total energy-change (2. order) :-0.5828499E+00 (-0.8272630E-02) number of electron 674.0000009 magnetization 3.8136690 augmentation part 199.9968359 magnetization 2.9159720 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.484844 electrons x Angstroem Tr[quadrupol] -14431.411608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006877 eV added-field ion interaction -22.913841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38003E+00 rms(broyden)= 0.38003E+00 rms(prec ) = 0.42257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 16.0037 2.1329 1.9138 1.9138 1.8960 1.8960 1.0018 1.0018 0.7139 0.6855 0.6855 0.5603 0.5603 0.5888 0.5284 0.5284 0.1196 0.3445 0.3445 0.3165 0.3165 0.2899 0.2547 0.2434 0.1961 0.1917 0.1738 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.73158540 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403649.10762310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56899964 PAW double counting = 61583.51308739 -59959.82064508 entropy T*S EENTRO = 0.00951816 eigenvalues EBANDS = -2271.18882873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28086896 eV energy without entropy = -414.29038712 energy(sigma->0) = -414.28404168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.7035841E-01 (-0.2627356E-02) number of electron 674.0000009 magnetization 3.7839805 augmentation part 200.0338828 magnetization 3.1979743 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.518121 electrons x Angstroem Tr[quadrupol] -14431.193733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007854 eV added-field ion interaction -35.307698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32804E+00 rms(broyden)= 0.32804E+00 rms(prec ) = 0.35990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 18.4118 2.0201 2.0201 2.0310 2.0310 1.8886 1.1208 1.1208 0.9368 0.9368 0.5607 0.5607 0.6162 0.6162 0.6540 0.6540 0.1196 0.3671 0.3671 0.3178 0.3178 0.3221 0.2852 0.2546 0.2423 0.1961 0.1916 0.1739 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.33675240 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403647.04023914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41637675 PAW double counting = 61591.95718478 -59968.68649742 entropy T*S EENTRO = 0.00283050 eigenvalues EBANDS = -2260.35067261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35122738 eV energy without entropy = -414.35405787 energy(sigma->0) = -414.35217088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.4450021E+00 (-0.3546104E-02) number of electron 674.0000009 magnetization 3.4292245 augmentation part 200.1022103 magnetization 2.8489486 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.563453 electrons x Angstroem Tr[quadrupol] -14431.617855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009288 eV added-field ion interaction -19.904419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28457E+00 rms(broyden)= 0.28456E+00 rms(prec ) = 0.30686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 20.4623 2.1967 2.1967 2.0470 2.0470 1.5742 1.2550 1.2550 0.9836 0.9836 0.5607 0.5607 0.6412 0.6412 0.5753 0.5753 0.4918 0.1196 0.3765 0.3204 0.3204 0.3152 0.2958 0.2641 0.2543 0.2424 0.1961 0.1917 0.1739 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.73859691 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403623.99252248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81810613 PAW double counting = 61641.01349808 -60018.54930390 entropy T*S EENTRO = 0.00219804 eigenvalues EBANDS = -2297.83983957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79622944 eV energy without entropy = -414.79842747 energy(sigma->0) = -414.79696212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.2429948E+00 (-0.1814930E-02) number of electron 674.0000009 magnetization 2.8526704 augmentation part 200.1296920 magnetization 2.3413579 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.572299 electrons x Angstroem Tr[quadrupol] -14432.073672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009582 eV added-field ion interaction -9.971749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25226E+00 rms(broyden)= 0.25226E+00 rms(prec ) = 0.27672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 21.3262 2.3534 2.3534 1.9752 1.9752 1.3918 1.3085 1.3085 1.0508 1.0508 0.5607 0.5607 0.6677 0.6677 0.5710 0.5710 0.5763 0.1196 0.3948 0.3416 0.3416 0.3153 0.3153 0.2871 0.2547 0.2433 0.2339 0.1961 0.1917 0.1739 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67097312 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403614.21745315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46531069 PAW double counting = 61662.93581410 -60040.86297707 entropy T*S EENTRO = 0.00168987 eigenvalues EBANDS = -2317.04561917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03922425 eV energy without entropy = -415.04091412 energy(sigma->0) = -415.03978754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.8790076E-01 (-0.1189314E-02) number of electron 674.0000009 magnetization 2.3821894 augmentation part 200.1413205 magnetization 2.0154985 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.519886 electrons x Angstroem Tr[quadrupol] -14431.373288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007907 eV added-field ion interaction -24.569921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25035E+00 rms(broyden)= 0.25034E+00 rms(prec ) = 0.29702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 21.7725 2.4773 2.4773 1.8669 1.8669 1.3927 1.3927 1.2936 1.1082 1.1082 0.7062 0.7062 0.5607 0.5607 0.5868 0.5868 0.5715 0.4335 0.1196 0.3488 0.3488 0.3152 0.3152 0.2912 0.2638 0.2542 0.2422 0.1961 0.1739 0.1918 0.1918 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.07447586 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403610.68973637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28129455 PAW double counting = 61671.43350258 -60049.57123146 entropy T*S EENTRO = 0.00130873 eigenvalues EBANDS = -2305.66977626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12712501 eV energy without entropy = -415.12843374 energy(sigma->0) = -415.12756125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.5596627E-01 (-0.1042139E-02) number of electron 674.0000009 magnetization 2.2053340 augmentation part 200.1552033 magnetization 1.9281653 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.542219 electrons x Angstroem Tr[quadrupol] -14431.923074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008601 eV added-field ion interaction -12.683193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17002E+00 rms(broyden)= 0.17001E+00 rms(prec ) = 0.19545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.4270 2.5390 2.5390 1.7482 1.7482 1.4909 1.4909 1.4930 1.1393 1.1393 0.7462 0.7462 0.5606 0.5606 0.6107 0.6107 0.5781 0.5781 0.1196 0.3667 0.3667 0.3172 0.3172 0.3231 0.2852 0.2555 0.2434 0.2469 0.1961 0.1917 0.1739 0.1652 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.96050938 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403601.82549311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08174463 PAW double counting = 61683.81313009 -60062.20798528 entropy T*S EENTRO = -0.00012085 eigenvalues EBANDS = -2326.01791349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18309128 eV energy without entropy = -415.18297043 energy(sigma->0) = -415.18305100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.3344475E+00 (-0.7823413E-03) number of electron 674.0000009 magnetization 2.1765765 augmentation part 200.1655882 magnetization 1.9250588 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.488835 electrons x Angstroem Tr[quadrupol] -14430.934105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006991 eV added-field ion interaction -21.643984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13801E+00 rms(broyden)= 0.13801E+00 rms(prec ) = 0.16022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 22.6948 2.5439 2.5439 1.7302 1.7302 1.8133 1.4835 1.4835 1.1269 1.1269 0.7472 0.7472 0.5606 0.5606 0.6319 0.6319 0.5794 0.5794 0.1196 0.3751 0.3751 0.3223 0.3223 0.3193 0.3193 0.2882 0.2549 0.2424 0.2477 0.1961 0.1917 0.1739 0.1654 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.00132877 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403587.10450595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64464177 PAW double counting = 61687.99770600 -60066.45881728 entropy T*S EENTRO = -0.00063543 eigenvalues EBANDS = -2331.61029400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51753876 eV energy without entropy = -415.51690333 energy(sigma->0) = -415.51732695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.1530560E+00 (-0.3134469E-03) number of electron 674.0000009 magnetization 2.0941809 augmentation part 200.1714967 magnetization 1.8336896 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.452982 electrons x Angstroem Tr[quadrupol] -14430.160511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006003 eV added-field ion interaction -25.462651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11963E+00 rms(broyden)= 0.11963E+00 rms(prec ) = 0.13715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 22.8681 2.7331 2.7331 2.0681 1.7346 1.7346 1.4600 1.4600 1.1259 1.1259 0.8080 0.8080 0.5607 0.5607 0.6868 0.6868 0.5746 0.5746 0.5849 0.1196 0.4038 0.3685 0.3391 0.3170 0.3170 0.3048 0.2830 0.2547 0.2409 0.2402 0.1961 0.1917 0.1739 0.1650 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.18364965 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403573.93633354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43752432 PAW double counting = 61686.05295582 -60064.45663874 entropy T*S EENTRO = -0.00070089 eigenvalues EBANDS = -2340.96408878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67059480 eV energy without entropy = -415.66989391 energy(sigma->0) = -415.67036117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.1738877E+00 (-0.5191380E-03) number of electron 674.0000009 magnetization 1.9836307 augmentation part 200.1835452 magnetization 1.7133405 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.406513 electrons x Angstroem Tr[quadrupol] -14429.253724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004835 eV added-field ion interaction -24.063454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92284E-01 rms(broyden)= 0.92283E-01 rms(prec ) = 0.99798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 22.9132 2.9524 2.9524 2.1020 1.7568 1.7568 1.4674 1.4674 1.1015 1.1015 0.8914 0.8914 0.5607 0.5607 0.7066 0.7066 0.5867 0.5867 0.5998 0.4909 0.1196 0.3578 0.3578 0.3172 0.3172 0.3218 0.2853 0.2553 0.2416 0.2463 0.2463 0.1961 0.1917 0.1739 0.1651 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.58401556 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403550.97198969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18259837 PAW double counting = 61687.71601860 -60066.06363313 entropy T*S EENTRO = -0.00050307 eigenvalues EBANDS = -2365.30402646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84448248 eV energy without entropy = -415.84397940 energy(sigma->0) = -415.84431479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.1232532E+00 (-0.4688166E-03) number of electron 674.0000009 magnetization 1.7866556 augmentation part 200.1965068 magnetization 1.5189845 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.362183 electrons x Angstroem Tr[quadrupol] -14428.468326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003838 eV added-field ion interaction -21.439336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72068E-01 rms(broyden)= 0.72067E-01 rms(prec ) = 0.75353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 22.9333 3.3682 3.3682 1.7896 1.7896 2.0392 1.4939 1.4939 1.0352 1.0352 1.0158 1.0158 0.7751 0.7751 0.5607 0.5607 0.6355 0.6355 0.6275 0.6275 0.1196 0.3688 0.3688 0.3172 0.3172 0.3274 0.2937 0.2833 0.2548 0.2421 0.2421 0.1961 0.1917 0.1739 0.1796 0.1651 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.20912958 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403528.87693486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97739123 PAW double counting = 61695.95414542 -60074.32591071 entropy T*S EENTRO = -0.00073051 eigenvalues EBANDS = -2389.91786318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96773565 eV energy without entropy = -415.96700515 energy(sigma->0) = -415.96749215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.5750384E-01 (-0.7353118E-03) number of electron 674.0000009 magnetization 1.4144724 augmentation part 200.2154405 magnetization 1.1634517 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.296958 electrons x Angstroem Tr[quadrupol] -14427.467139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002580 eV added-field ion interaction -16.692365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55005E-01 rms(broyden)= 0.55002E-01 rms(prec ) = 0.56707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 23.0649 3.7145 3.7145 1.8044 1.8044 1.7687 1.7687 1.3777 1.3777 1.1995 1.1995 0.8123 0.8123 0.5607 0.5607 0.7225 0.6577 0.6577 0.6444 0.6444 0.1196 0.3797 0.3797 0.3171 0.3171 0.3376 0.3376 0.2894 0.2803 0.2546 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1671 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.95735879 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403498.66496749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81055801 PAW double counting = 61711.58721240 -60090.04551649 entropy T*S EENTRO = -0.00114629 eigenvalues EBANDS = -2424.68177578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02523949 eV energy without entropy = -416.02409320 energy(sigma->0) = -416.02485740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12232 total energy-change (2. order) :-0.6092705E-01 (-0.7273293E-03) number of electron 674.0000009 magnetization 0.9057100 augmentation part 200.2383069 magnetization 0.7084840 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.226685 electrons x Angstroem Tr[quadrupol] -14426.412055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001503 eV added-field ion interaction -12.065897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49024E-01 rms(broyden)= 0.49021E-01 rms(prec ) = 0.53529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 23.4223 4.0389 3.5412 2.1186 2.1186 1.8129 1.8129 1.2886 1.2886 1.2709 1.2709 0.8441 0.8441 0.7851 0.5607 0.5607 0.6889 0.6889 0.6218 0.6218 0.5874 0.1196 0.3729 0.3729 0.3173 0.3173 0.3327 0.3092 0.2891 0.2720 0.2547 0.2416 0.2407 0.1961 0.1917 0.1739 0.1651 0.1668 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58490334 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403467.22732054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64324075 PAW double counting = 61726.91527311 -60105.48981258 entropy T*S EENTRO = -0.00141324 eigenvalues EBANDS = -2460.52407473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08616654 eV energy without entropy = -416.08475331 energy(sigma->0) = -416.08569546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.7714534E-01 (-0.6573096E-03) number of electron 674.0000009 magnetization 0.4608586 augmentation part 200.2576660 magnetization 0.3428379 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.175576 electrons x Angstroem Tr[quadrupol] -14425.403590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction -8.297786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44546E-01 rms(broyden)= 0.44544E-01 rms(prec ) = 0.46832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 23.8463 5.8290 2.6351 2.6351 2.3061 1.8135 1.8135 1.3502 1.3502 1.1654 1.1654 0.9017 0.9017 0.5607 0.5607 0.7329 0.7329 0.7295 0.6520 0.6520 0.6605 0.4464 0.1196 0.3647 0.3647 0.3170 0.3170 0.3300 0.3046 0.2865 0.2650 0.2546 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1666 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35361592 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403439.75564375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49621325 PAW double counting = 61730.58648258 -60109.18909005 entropy T*S EENTRO = -0.00178443 eigenvalues EBANDS = -2491.66614276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16331189 eV energy without entropy = -416.16152746 energy(sigma->0) = -416.16271708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11783 total energy-change (2. order) :-0.4627815E-01 (-0.5886995E-03) number of electron 674.0000009 magnetization 0.1427416 augmentation part 200.2652558 magnetization 0.0928738 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.137147 electrons x Angstroem Tr[quadrupol] -14424.531718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -6.072417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37588E-01 rms(broyden)= 0.37586E-01 rms(prec ) = 0.40137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 24.2403 6.8715 2.7510 2.7510 2.5469 1.8100 1.8100 1.3649 1.3649 1.0664 1.0664 1.0232 1.0232 0.8516 0.8516 0.5607 0.5607 0.6662 0.6662 0.6339 0.6339 0.5699 0.1196 0.3711 0.3711 0.3172 0.3172 0.3374 0.3235 0.2895 0.2822 0.2539 0.2539 0.2412 0.2412 0.1961 0.1917 0.1739 0.1651 0.1666 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57933670 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403419.33393758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41981645 PAW double counting = 61732.38034008 -60110.95720817 entropy T*S EENTRO = -0.00184035 eigenvalues EBANDS = -2514.30913452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20959003 eV energy without entropy = -416.20774968 energy(sigma->0) = -416.20897658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.4888962E-01 (-0.4327907E-03) number of electron 674.0000009 magnetization -0.0008604 augmentation part 200.2580861 magnetization 0.0009394 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.126711 electrons x Angstroem Tr[quadrupol] -14424.152235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -5.232293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25805E-01 rms(broyden)= 0.25805E-01 rms(prec ) = 0.27915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 24.4544 7.0809 2.9501 2.9501 2.5098 1.8098 1.8098 1.3391 1.3391 1.2497 1.2497 1.0188 1.0188 0.8578 0.8578 0.5607 0.5607 0.6865 0.6865 0.6263 0.6263 0.5657 0.5657 0.1196 0.3713 0.3713 0.3172 0.3172 0.3331 0.3170 0.2909 0.2787 0.2547 0.2488 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1666 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41954083 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403412.69044357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38487575 PAW double counting = 61734.47541734 -60113.02010367 entropy T*S EENTRO = -0.00179458 eigenvalues EBANDS = -2521.83900912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25847966 eV energy without entropy = -416.25668508 energy(sigma->0) = -416.25788147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.4413141E-01 (-0.2548446E-03) number of electron 674.0000009 magnetization -0.1472005 augmentation part 200.2490732 magnetization -0.1171754 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.143206 electrons x Angstroem Tr[quadrupol] -14424.219261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction -5.486132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18878E-01 rms(broyden)= 0.18878E-01 rms(prec ) = 0.20604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 24.7178 7.3058 3.3074 3.3074 1.8099 1.8099 1.9569 1.9569 1.3131 1.3131 1.3471 1.0219 1.0219 0.8659 0.8659 0.5607 0.5607 0.7064 0.7064 0.6390 0.6390 0.6680 0.6072 0.1196 0.3877 0.3648 0.3648 0.3174 0.3174 0.3231 0.3144 0.2901 0.2762 0.2547 0.2476 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1666 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16557143 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403416.08152356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36560251 PAW double counting = 61732.73722313 -60111.27557519 entropy T*S EENTRO = -0.00169941 eigenvalues EBANDS = -2518.22524734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30261107 eV energy without entropy = -416.30091166 energy(sigma->0) = -416.30204460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.4384684E-01 (-0.2457837E-03) number of electron 674.0000009 magnetization -0.1686390 augmentation part 200.2406547 magnetization -0.1067940 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.166656 electrons x Angstroem Tr[quadrupol] -14424.318821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction -6.384476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15885E-01 rms(broyden)= 0.15884E-01 rms(prec ) = 0.16710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 24.8524 7.9498 3.4174 3.4174 2.1896 2.1896 1.8099 1.8099 1.3116 1.3116 1.1302 1.0808 1.0808 0.8721 0.8721 0.5607 0.5607 0.7334 0.7334 0.6605 0.6605 0.6604 0.6604 0.5320 0.1196 0.3699 0.3699 0.3172 0.3172 0.3349 0.3349 0.3066 0.2883 0.2763 0.2547 0.2469 0.2412 0.2412 0.1961 0.1917 0.1739 0.1651 0.1666 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26701528 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403420.64439081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34515489 PAW double counting = 61727.48438667 -60106.00467143 entropy T*S EENTRO = -0.00160628 eigenvalues EBANDS = -2512.80538358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34645790 eV energy without entropy = -416.34485162 energy(sigma->0) = -416.34592248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.3371732E-01 (-0.8970466E-04) number of electron 674.0000009 magnetization -0.1313109 augmentation part 200.2373624 magnetization -0.0670459 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.172705 electrons x Angstroem Tr[quadrupol] -14424.272094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000873 eV added-field ion interaction -6.616226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13864E-01 rms(broyden)= 0.13864E-01 rms(prec ) = 0.14684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 24.8878 8.8746 2.8017 2.3234 2.3234 1.7097 1.7097 2.0384 1.2079 1.2079 1.0359 1.0359 0.8562 0.8562 0.7965 0.6337 0.6337 0.5980 0.5980 0.4588 0.1131 0.3966 0.3916 0.3280 0.3280 0.3186 0.3186 0.1735 0.1651 0.1694 0.1675 0.1958 0.1935 0.2867 0.2800 0.2660 0.2597 0.2365 0.2465 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.03520538 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403420.70001351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31676051 PAW double counting = 61725.48826473 -60103.99211779 entropy T*S EENTRO = -0.00157853 eigenvalues EBANDS = -2512.53973336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38017522 eV energy without entropy = -416.37859669 energy(sigma->0) = -416.37964904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) :-0.5102846E-01 (-0.1213585E-03) number of electron 674.0000009 magnetization -0.0595079 augmentation part 200.2328831 magnetization -0.0086510 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.184240 electrons x Angstroem Tr[quadrupol] -14424.293466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000993 eV added-field ion interaction -7.058113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99441E-02 rms(broyden)= 0.99434E-02 rms(prec ) = 0.10563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5532 24.8801 9.7944 2.7908 2.4235 2.4235 1.7069 1.7069 2.0787 1.2083 1.2083 1.0431 1.0096 1.0096 0.8597 0.8597 0.7794 0.6223 0.6223 0.5830 0.5830 0.4511 0.1145 0.3852 0.3745 0.3305 0.3305 0.3233 0.1735 0.1693 0.1675 0.1651 0.1958 0.1932 0.3056 0.2816 0.2778 0.2625 0.2619 0.2366 0.2414 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59319781 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403422.56809714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27391708 PAW double counting = 61724.52256629 -60103.02284619 entropy T*S EENTRO = -0.00167165 eigenvalues EBANDS = -2510.24130724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43120368 eV energy without entropy = -416.42953203 energy(sigma->0) = -416.43064647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.4636016E-01 (-0.6705691E-04) number of electron 674.0000009 magnetization -0.0298530 augmentation part 200.2322915 magnetization -0.0025947 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.189811 electrons x Angstroem Tr[quadrupol] -14424.271034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001054 eV added-field ion interaction -6.705223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74810E-02 rms(broyden)= 0.74804E-02 rms(prec ) = 0.90446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 24.9063 10.5159 2.7604 2.4536 2.4536 2.2353 1.7041 1.7041 1.5214 1.2387 1.2387 1.0275 1.0275 0.8199 0.8199 0.8025 0.6263 0.6263 0.5855 0.5855 0.4769 0.4181 0.1157 0.3850 0.3500 0.3284 0.3284 0.3292 0.1734 0.1652 0.1692 0.1676 0.1931 0.1958 0.3053 0.2825 0.2711 0.2634 0.2634 0.2370 0.2464 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94602667 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403422.34564649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23012680 PAW double counting = 61723.88117825 -60102.38116218 entropy T*S EENTRO = -0.00178496 eigenvalues EBANDS = -2510.81933929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47756384 eV energy without entropy = -416.47577888 energy(sigma->0) = -416.47696885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.3222010E-01 (-0.3615741E-04) number of electron 674.0000009 magnetization -0.0179242 augmentation part 200.2329331 magnetization -0.0040882 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.194970 electrons x Angstroem Tr[quadrupol] -14424.053658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001112 eV added-field ion interaction -10.959462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53734E-02 rms(broyden)= 0.53730E-02 rms(prec ) = 0.68922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 24.8647 11.1320 2.5537 2.5537 2.5911 2.7142 1.6964 1.6964 1.7178 1.2531 1.2531 1.0496 1.0496 0.8377 0.8377 0.8181 0.6160 0.6160 0.6214 0.6214 0.6086 0.4481 0.1161 0.3925 0.3737 0.3357 0.3357 0.3236 0.1734 0.1652 0.1694 0.1675 0.1933 0.1958 0.3047 0.2967 0.2817 0.2643 0.2643 0.2612 0.2373 0.2463 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.69172974 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403422.58498969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19956346 PAW double counting = 61723.41156215 -60101.91639550 entropy T*S EENTRO = -0.00183650 eigenvalues EBANDS = -2506.32245495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50978394 eV energy without entropy = -416.50794744 energy(sigma->0) = -416.50917177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) :-0.1146905E-01 (-0.1601992E-04) number of electron 674.0000009 magnetization -0.0036395 augmentation part 200.2329722 magnetization 0.0037753 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.201897 electrons x Angstroem Tr[quadrupol] -14424.088759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction -11.348879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50855E-02 rms(broyden)= 0.50852E-02 rms(prec ) = 0.65231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 24.7329 11.5940 3.1111 2.7732 2.5753 2.5753 1.7030 1.7030 1.7206 1.2078 1.2078 1.0415 1.0415 0.9611 0.8610 0.8610 0.7733 0.6254 0.6254 0.5949 0.5949 0.4635 0.4400 0.1180 0.3711 0.3711 0.3326 0.3243 0.3243 0.1734 0.1700 0.1653 0.1675 0.1931 0.1959 0.3038 0.2815 0.2815 0.2624 0.2624 0.2560 0.2463 0.2402 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.30223250 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403423.81686822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19108818 PAW double counting = 61722.66280284 -60101.16889086 entropy T*S EENTRO = -0.00184938 eigenvalues EBANDS = -2504.70280540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52125299 eV energy without entropy = -416.51940361 energy(sigma->0) = -416.52063653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9511 total energy-change (2. order) :-0.4504625E-02 (-0.1086454E-04) number of electron 674.0000009 magnetization 0.0178543 augmentation part 200.2321630 magnetization 0.0201576 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.209569 electrons x Angstroem Tr[quadrupol] -14424.183362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -11.154832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37768E-02 rms(broyden)= 0.37765E-02 rms(prec ) = 0.51401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 18.9316 9.0324 3.5117 2.1086 1.9789 1.9789 1.4770 1.4770 1.4516 1.1392 1.1392 1.0492 1.0492 0.6651 0.6651 0.7137 0.5515 0.5515 0.5726 0.5303 0.1156 0.3986 0.3634 0.1657 0.1677 0.1737 0.1857 0.1872 0.2159 0.3410 0.3272 0.3186 0.3099 0.2952 0.2796 0.2707 0.2509 0.2413 0.2467 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49618637 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403425.72270959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19143477 PAW double counting = 61721.92176646 -60100.42674821 entropy T*S EENTRO = -0.00186132 eigenvalues EBANDS = -2502.99686346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52575762 eV energy without entropy = -416.52389630 energy(sigma->0) = -416.52513718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7629 total energy-change (2. order) :-0.3607185E-03 (-0.2976760E-05) number of electron 674.0000009 magnetization 0.0039469 augmentation part 200.2323268 magnetization 0.0023325 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.211663 electrons x Angstroem Tr[quadrupol] -14424.256616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001311 eV added-field ion interaction -10.634781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21989E-02 rms(broyden)= 0.21985E-02 rms(prec ) = 0.26695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 18.9403 9.2581 3.7790 2.2067 2.2067 1.4987 1.4987 1.7149 1.5870 1.2706 1.1328 1.1328 0.9562 0.6930 0.6930 0.7414 0.6244 0.5565 0.5565 0.5300 0.4723 0.1072 0.3933 0.3643 0.1656 0.1676 0.1737 0.1813 0.1900 0.2159 0.3401 0.3278 0.3125 0.3097 0.2954 0.2796 0.2708 0.2506 0.2465 0.2411 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01621155 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403426.79646397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19514066 PAW double counting = 61721.85368104 -60100.35769861 entropy T*S EENTRO = -0.00184014 eigenvalues EBANDS = -2502.44818622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52611833 eV energy without entropy = -416.52427820 energy(sigma->0) = -416.52550496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7184 total energy-change (2. order) :-0.9296507E-03 (-0.2084410E-05) number of electron 674.0000009 magnetization -0.0129771 augmentation part 200.2322077 magnetization -0.0125599 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214388 electrons x Angstroem Tr[quadrupol] -14424.285603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -10.771685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19378E-02 rms(broyden)= 0.19375E-02 rms(prec ) = 0.25537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 18.9392 9.6140 3.9528 2.3143 2.3143 1.5201 1.5201 1.7288 1.7288 1.3625 1.1550 1.1550 0.8567 0.8567 0.7580 0.7580 0.6336 0.5786 0.5786 0.5453 0.5266 0.1084 0.4066 0.1656 0.1676 0.1737 0.1811 0.1899 0.3659 0.3620 0.3327 0.3327 0.2158 0.3112 0.3060 0.2952 0.2796 0.2699 0.2498 0.2462 0.2417 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87927389 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403427.46698582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19511527 PAW double counting = 61721.60689850 -60100.10959615 entropy T*S EENTRO = -0.00184168 eigenvalues EBANDS = -2501.64294935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52704798 eV energy without entropy = -416.52520630 energy(sigma->0) = -416.52643409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7351 total energy-change (2. order) :-0.8619933E-03 (-0.2469412E-05) number of electron 674.0000009 magnetization -0.0110302 augmentation part 200.2320957 magnetization -0.0078034 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.217274 electrons x Angstroem Tr[quadrupol] -14424.323188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction -10.916691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14310E-02 rms(broyden)= 0.14306E-02 rms(prec ) = 0.16864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 19.0583 10.3241 3.9917 2.3235 2.3235 2.2581 1.4805 1.4805 1.5921 1.3816 1.1171 1.1171 1.0232 1.0232 0.7219 0.7219 0.7347 0.6557 0.5675 0.5675 0.5250 0.1064 0.4699 0.3916 0.1656 0.1677 0.1737 0.1805 0.1907 0.3647 0.3562 0.2140 0.3324 0.3205 0.3106 0.2927 0.2927 0.2812 0.2696 0.2514 0.2463 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.73423140 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403428.31694104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19526888 PAW double counting = 61721.45879006 -60099.96015443 entropy T*S EENTRO = -0.00184633 eigenvalues EBANDS = -2500.65029589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52790998 eV energy without entropy = -416.52606365 energy(sigma->0) = -416.52729454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.5280224E-03 (-0.1442205E-05) number of electron 674.0000009 magnetization -0.0060784 augmentation part 200.2321446 magnetization -0.0031827 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.218762 electrons x Angstroem Tr[quadrupol] -14424.304114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -11.644132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12888E-02 rms(broyden)= 0.12884E-02 rms(prec ) = 0.16464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 19.0951 10.7002 4.1439 2.4764 2.3428 2.3428 1.4729 1.4729 1.5176 1.5176 1.3082 1.1033 1.1033 0.9320 0.7681 0.7132 0.7132 0.6460 0.5672 0.5672 0.5180 0.5258 0.1044 0.4042 0.3904 0.1677 0.1657 0.1905 0.1737 0.1793 0.3631 0.2155 0.3384 0.3160 0.3160 0.3130 0.3057 0.2935 0.2787 0.2696 0.2491 0.2461 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.00677171 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403428.66544283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19493278 PAW double counting = 61721.36666248 -60099.86630686 entropy T*S EENTRO = -0.00185237 eigenvalues EBANDS = -2499.57624027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52843800 eV energy without entropy = -416.52658564 energy(sigma->0) = -416.52782055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6169 total energy-change (2. order) :-0.2725950E-03 (-0.8331900E-06) number of electron 674.0000009 magnetization -0.0011352 augmentation part 200.2321159 magnetization 0.0007677 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.219774 electrons x Angstroem Tr[quadrupol] -14424.316741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -11.698004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74423E-03 rms(broyden)= 0.74354E-03 rms(prec ) = 0.96650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 15.0345 10.3239 3.8930 2.4261 2.4261 2.0675 1.5949 1.5949 1.4778 1.4778 1.0858 0.8736 0.8736 0.8721 0.6889 0.6264 0.6264 0.5845 0.5845 0.0922 0.4783 0.4071 0.3926 0.1656 0.1674 0.1778 0.1739 0.2014 0.3560 0.3305 0.3305 0.3021 0.2971 0.2831 0.2703 0.2568 0.2506 0.2464 0.2399 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.95288700 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403429.00477398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19518058 PAW double counting = 61721.40222866 -60099.90156454 entropy T*S EENTRO = -0.00185301 eigenvalues EBANDS = -2499.18385267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52871060 eV energy without entropy = -416.52685759 energy(sigma->0) = -416.52809293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5336 total energy-change (2. order) :-0.1444761E-03 (-0.4721070E-06) number of electron 674.0000009 magnetization 0.0001119 augmentation part 200.2320058 magnetization 0.0006752 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.220971 electrons x Angstroem Tr[quadrupol] -14424.297796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001428 eV added-field ion interaction -12.421053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42518E-03 rms(broyden)= 0.42400E-03 rms(prec ) = 0.53207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 15.2244 10.5720 4.0234 2.4067 2.4067 2.2093 1.5740 1.5740 1.5017 1.5017 1.1847 0.8650 0.8650 0.8709 0.7318 0.6264 0.6264 0.5822 0.5822 0.0920 0.4570 0.4570 0.3992 0.1656 0.1675 0.1773 0.1739 0.2013 0.3847 0.3593 0.3336 0.3336 0.2986 0.2986 0.2831 0.2700 0.2544 0.2491 0.2463 0.2399 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.22982169 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403429.38871450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19584527 PAW double counting = 61721.49980925 -60099.99964519 entropy T*S EENTRO = -0.00185559 eigenvalues EBANDS = -2498.07715334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52885507 eV energy without entropy = -416.52699948 energy(sigma->0) = -416.52823654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4177 total energy-change (2. order) :-0.4562851E-04 (-0.1851643E-06) number of electron 674.0000009 magnetization 0.0014079 augmentation part 200.2319734 magnetization 0.0015389 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.221776 electrons x Angstroem Tr[quadrupol] -14424.274398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -13.127964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26392E-03 rms(broyden)= 0.26204E-03 rms(prec ) = 0.35582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 15.1487 10.6675 4.0455 2.4567 2.4567 2.1873 1.5522 1.5522 1.6023 1.6023 1.2793 0.8698 0.8698 0.9136 0.8198 0.6697 0.6166 0.6166 0.5875 0.5875 0.5032 0.0917 0.4093 0.3929 0.1656 0.1675 0.1769 0.1739 0.2012 0.3577 0.3346 0.3346 0.3224 0.2998 0.2963 0.2828 0.2702 0.2523 0.2405 0.2409 0.2475 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.52290082 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403429.63881318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19617885 PAW double counting = 61721.49785721 -60099.99775820 entropy T*S EENTRO = -0.00185608 eigenvalues EBANDS = -2497.12044748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52890070 eV energy without entropy = -416.52704462 energy(sigma->0) = -416.52828201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3996 total energy-change (2. order) :-0.3064454E-04 (-0.1095802E-06) number of electron 674.0000009 magnetization 0.0002193 augmentation part 200.2319636 magnetization -0.0000203 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.222387 electrons x Angstroem Tr[quadrupol] -14424.249672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction -13.827656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27235E-03 rms(broyden)= 0.27053E-03 rms(prec ) = 0.31678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 15.1225 10.7715 4.0881 2.5300 2.5300 1.9810 1.9810 1.5541 1.5541 1.4963 1.4963 0.8814 0.8814 0.9429 0.8381 0.7530 0.6266 0.6266 0.5917 0.5917 0.5320 0.0847 0.4043 0.4043 0.3913 0.1655 0.1675 0.1744 0.1740 0.2016 0.3595 0.3350 0.3350 0.3044 0.2973 0.2851 0.2715 0.2650 0.2333 0.2422 0.2484 0.2459 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.82320082 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403429.85717856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19650085 PAW double counting = 61721.49122226 -60099.99110292 entropy T*S EENTRO = -0.00185581 eigenvalues EBANDS = -2496.20275533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52893134 eV energy without entropy = -416.52707553 energy(sigma->0) = -416.52831274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4643 total energy-change (2. order) :-0.4750341E-04 (-0.1370812E-06) number of electron 674.0000009 magnetization -0.0004799 augmentation part 200.2319963 magnetization -0.0004727 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.221228 electrons x Angstroem Tr[quadrupol] -14424.691948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -5.174799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14179E-02 rms(broyden)= 0.14175E-02 rms(prec ) = 0.20882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 15.4074 11.0196 4.2763 2.5276 2.5276 1.5818 1.5818 1.9659 1.9659 1.5954 1.4499 1.0384 1.0384 0.8907 0.8907 0.8146 0.6519 0.6519 0.0110 0.5871 0.5871 0.5029 0.5029 0.3977 0.3932 0.3932 0.1738 0.1654 0.1667 0.1678 0.1997 0.2065 0.3459 0.3431 0.3214 0.3046 0.2962 0.2802 0.2701 0.2405 0.2495 0.2457 0.2457 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47607320 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403430.01399896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19661921 PAW double counting = 61721.48492108 -60099.98504302 entropy T*S EENTRO = -0.00185273 eigenvalues EBANDS = -2504.69873499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52897885 eV energy without entropy = -416.52712612 energy(sigma->0) = -416.52836127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2675 total energy-change (2. order) :-0.1297635E-04 (-0.1406644E-07) number of electron 674.0000009 magnetization -0.0009938 augmentation part 200.2320070 magnetization -0.0008084 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.220651 electrons x Angstroem Tr[quadrupol] -14424.925940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction -0.552928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14473E-02 rms(broyden)= 0.14470E-02 rms(prec ) = 0.21523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 10.7685 9.8363 4.2412 2.4675 2.4675 2.1997 1.6176 1.2847 1.2847 0.9893 0.9893 1.1201 1.0042 0.8581 0.6478 0.6478 0.7187 0.0101 0.6060 0.5656 0.4905 0.4905 0.3922 0.1822 0.1655 0.1667 0.1678 0.2011 0.3603 0.3487 0.3272 0.3155 0.3053 0.2872 0.2738 0.2693 0.2399 0.2483 0.2472 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09795114 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403430.00210331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19652985 PAW double counting = 61721.45469630 -60099.95466818 entropy T*S EENTRO = -0.00185253 eigenvalues EBANDS = -2509.33258244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52899182 eV energy without entropy = -416.52713929 energy(sigma->0) = -416.52837431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2425 total energy-change (2. order) :-0.7132410E-05 (-0.5260437E-08) number of electron 674.0000009 magnetization -0.0009938 augmentation part 200.2320070 magnetization -0.0008084 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.220345 electrons x Angstroem Tr[quadrupol] -14425.024746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction 1.420118 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07100091 Ewald energy TEWEN = 353491.06240404 -Hartree energ DENC = -403429.96039733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19641003 PAW double counting = 61721.43244573 -60099.93228377 entropy T*S EENTRO = -0.00185244 eigenvalues EBANDS = -2511.34735944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52899896 eV energy without entropy = -416.52714651 energy(sigma->0) = -416.52838148 -------------------------------------------------------------------------------------------------------- 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 -73.8173 2 -73.8077 3 -73.8104 4 -73.8176 5 -73.8174 6 -73.8182 7 -73.8152 8 -73.8223 9 -73.8257 10 -73.8061 11 -73.8177 12 -73.8054 13 -73.8215 14 -73.8144 15 -73.8210 16 -73.8116 17 -74.3300 18 -74.3412 19 -74.3282 20 -74.3301 21 -74.3275 22 -74.3413 23 -74.3273 24 -74.3482 25 -74.3340 26 -74.3297 27 -74.3336 28 -74.3296 29 -74.3388 30 -74.3364 31 -74.3358 32 -74.3423 33 -74.3594 34 -74.3316 35 -74.3540 36 -74.3375 37 -74.3261 38 -74.3198 39 -74.3297 40 -74.3316 41 -74.3340 42 -74.3289 43 -74.3365 44 -74.3318 45 -74.3151 46 -74.3304 47 -74.3542 48 -74.3209 49 -73.8390 50 -73.7953 51 -73.8444 52 -73.8098 53 -73.8721 54 -73.7888 55 -73.8279 56 -73.8171 57 -73.8129 58 -73.8128 59 -73.8124 60 -73.8077 61 -73.8285 62 -73.8586 63 -73.8042 64 -73.8203 65 -41.3114 66 -39.7709 67 -39.7644 68 -40.1939 69 -76.7980 70 -76.3533 71 -76.4358 72 -76.5719 73 -94.9483 E-fermi : -0.1655 XC(G=0): -5.1503 alpha+bet : -5.3817 Fermi energy: -0.1654576369 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6129 1.00000 2 -21.5398 1.00000 3 -20.9627 1.00000 4 -20.7605 1.00000 5 -10.7457 1.00000 6 -10.4634 1.00000 7 -9.7623 1.00000 8 -8.6781 1.00000 9 -8.4015 1.00000 10 -7.9310 1.00000 11 -7.9279 1.00000 12 -7.9250 1.00000 13 -7.9237 1.00000 14 -7.9206 1.00000 15 -7.9166 1.00000 16 -7.3002 1.00000 17 -7.2429 1.00000 18 -7.0662 1.00000 19 -6.9959 1.00000 20 -6.9923 1.00000 21 -6.9903 1.00000 22 -6.8559 1.00000 23 -6.8523 1.00000 24 -6.8513 1.00000 25 -6.8486 1.00000 26 -6.8420 1.00000 27 -6.8321 1.00000 28 -6.8300 1.00000 29 -6.8280 1.00000 30 -6.8236 1.00000 31 -6.7704 1.00000 32 -6.6388 1.00000 33 -6.3935 1.00000 34 -6.3904 1.00000 35 -6.3891 1.00000 36 -6.1131 1.00000 37 -6.0966 1.00000 38 -6.0927 1.00000 39 -6.0897 1.00000 40 -6.0854 1.00000 41 -6.0837 1.00000 42 -6.0821 1.00000 43 -6.0807 1.00000 44 -6.0787 1.00000 45 -6.0780 1.00000 46 -6.0746 1.00000 47 -6.0732 1.00000 48 -6.0713 1.00000 49 -6.0675 1.00000 50 -6.0672 1.00000 51 -5.9890 1.00000 52 -5.9864 1.00000 53 -5.9810 1.00000 54 -5.9296 1.00000 55 -5.9228 1.00000 56 -5.9212 1.00000 57 -5.9191 1.00000 58 -5.9174 1.00000 59 -5.9139 1.00000 60 -5.7671 1.00000 61 -5.7414 1.00000 62 -5.7281 1.00000 63 -5.7252 1.00000 64 -5.7228 1.00000 65 -5.7166 1.00000 66 -5.6087 1.00000 67 -5.6064 1.00000 68 -5.5993 1.00000 69 -5.5972 1.00000 70 -5.5955 1.00000 71 -5.5932 1.00000 72 -5.4802 1.00000 73 -5.2762 1.00000 74 -5.2540 1.00000 75 -5.2522 1.00000 76 -5.2495 1.00000 77 -5.2478 1.00000 78 -5.2415 1.00000 79 -5.1814 1.00000 80 -5.1569 1.00000 81 -5.1408 1.00000 82 -5.1200 1.00000 83 -5.1014 1.00000 84 -5.0925 1.00000 85 -5.0850 1.00000 86 -5.0837 1.00000 87 -5.0809 1.00000 88 -5.0602 1.00000 89 -5.0514 1.00000 90 -5.0475 1.00000 91 -5.0446 1.00000 92 -5.0437 1.00000 93 -5.0420 1.00000 94 -5.0058 1.00000 95 -4.6604 1.00000 96 -4.6505 1.00000 97 -4.6395 1.00000 98 -4.6356 1.00000 99 -4.6310 1.00000 100 -4.6263 1.00000 101 -4.5936 1.00000 102 -4.5869 1.00000 103 -4.5833 1.00000 104 -4.5796 1.00000 105 -4.5773 1.00000 106 -4.5755 1.00000 107 -4.5749 1.00000 108 -4.5730 1.00000 109 -4.5716 1.00000 110 -4.5700 1.00000 111 -4.5636 1.00000 112 -4.5436 1.00000 113 -4.4566 1.00000 114 -4.4468 1.00000 115 -4.4433 1.00000 116 -4.4424 1.00000 117 -4.4398 1.00000 118 -4.4379 1.00000 119 -4.2433 1.00000 120 -4.1831 1.00000 121 -4.1595 1.00000 122 -4.1576 1.00000 123 -4.1516 1.00000 124 -4.1438 1.00000 125 -4.1401 1.00000 126 -4.1373 1.00000 127 -4.1345 1.00000 128 -4.0699 1.00000 129 -4.0680 1.00000 130 -4.0621 1.00000 131 -4.0295 1.00000 132 -4.0149 1.00000 133 -4.0062 1.00000 134 -4.0008 1.00000 135 -3.9954 1.00000 136 -3.9861 1.00000 137 -3.9845 1.00000 138 -3.9701 1.00000 139 -3.8602 1.00000 140 -3.8501 1.00000 141 -3.8489 1.00000 142 -3.8460 1.00000 143 -3.8425 1.00000 144 -3.8349 1.00000 145 -3.8305 1.00000 146 -3.8300 1.00000 147 -3.8106 1.00000 148 -3.7191 1.00000 149 -3.7174 1.00000 150 -3.6849 1.00000 151 -3.6214 1.00000 152 -3.6181 1.00000 153 -3.6136 1.00000 154 -3.6092 1.00000 155 -3.6083 1.00000 156 -3.5916 1.00000 157 -3.5266 1.00000 158 -3.5230 1.00000 159 -3.5162 1.00000 160 -3.4012 1.00000 161 -3.3637 1.00000 162 -3.3616 1.00000 163 -3.3593 1.00000 164 -3.3550 1.00000 165 -3.3530 1.00000 166 -3.3424 1.00000 167 -3.2983 1.00000 168 -3.2599 1.00000 169 -3.2580 1.00000 170 -3.2529 1.00000 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| | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.642E+01 -.100E-03 -.219E-04 -.177E-01 ----------------------------------------------------------------------------------------------- -.706E+02 -.395E+02 -.239E+02 -.284E-13 -.114E-12 -.432E-11 0.706E+02 0.395E+02 0.195E+02 -.197E-02 0.101E-03 0.441E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00194 6.36606 0.01964 0.002308 -0.001999 -0.007160 9.61872 8.76654 0.01611 -0.000551 -0.001668 0.001689 8.23237 6.36680 0.01851 -0.000405 -0.001086 -0.009307 6.84442 8.76711 0.02581 0.000930 -0.002669 -0.006587 12.38710 3.96462 0.02071 0.005426 -0.002471 -0.006511 11.00377 1.56233 0.03039 0.001511 -0.001287 0.002593 9.61787 3.96440 0.02192 -0.000360 -0.002113 -0.010677 2.68873 1.56537 0.02147 0.000102 0.003004 -0.000264 15.15998 8.76638 0.03082 0.004683 -0.002136 -0.003635 13.77196 6.36755 0.01640 0.003179 -0.002018 -0.001599 12.38725 8.76592 0.02279 0.002496 -0.002449 0.002653 5.45885 6.36644 0.01578 0.002534 0.000099 -0.006090 8.23091 1.56243 0.02642 0.001575 -0.000020 -0.004003 6.84660 3.96360 0.01994 0.001181 -0.000090 -0.010934 5.45997 1.56317 0.02557 0.000879 -0.001403 -0.004665 4.07337 3.96403 0.01603 -0.000580 0.000608 -0.010797 12.38783 7.16120 2.31743 0.002709 -0.002953 -0.007018 11.00369 4.75777 2.31656 0.006801 -0.002663 -0.021322 9.61853 7.16422 2.31356 0.005364 -0.004845 -0.008266 13.77408 4.76045 2.30784 0.001304 -0.003124 -0.007310 11.00360 9.56079 2.32334 0.003850 0.003759 -0.007989 4.07754 2.36185 2.31910 0.002204 0.005474 -0.005090 8.23482 9.56566 2.31451 -0.004813 0.006826 -0.022436 12.39325 2.35835 2.32227 -0.008528 0.007664 0.004142 8.23214 4.76051 2.31083 -0.003866 -0.007651 -0.009993 6.84379 7.16143 2.31286 -0.000218 -0.003680 -0.004084 5.45879 4.75933 2.30679 0.000247 -0.001997 -0.021567 15.16021 7.15916 2.31638 -0.000334 0.001192 -0.006800 9.61903 2.35591 2.32114 -0.004834 0.007568 -0.000281 13.77344 9.56072 2.32618 0.002912 -0.001329 -0.003098 6.84583 2.35908 2.32135 0.006344 0.007232 -0.009101 16.54728 9.55528 2.33409 -0.001075 0.005674 -0.008998 5.46076 3.15283 4.57232 0.013050 0.000223 -0.002643 4.06937 5.55325 4.55345 -0.006556 0.003343 0.002087 2.68499 3.15294 4.57466 -0.008825 -0.001374 -0.007903 12.38422 5.55113 4.56815 0.003271 0.000774 -0.009023 6.84632 0.75654 4.58627 0.002234 -0.000196 -0.003614 11.00231 7.95749 4.57999 0.001653 0.001821 -0.011028 4.07312 0.75874 4.58155 -0.000147 -0.001527 -0.005894 13.77379 7.96183 4.57645 0.002442 0.005633 -0.003963 9.62230 5.55330 4.56385 0.005413 -0.005475 -0.027727 8.23989 3.15183 4.57036 -0.016329 -0.003844 -0.029494 6.84596 5.55529 4.55446 -0.011463 -0.004160 -0.031279 11.00548 3.14670 4.57818 0.007395 -0.001643 -0.018004 8.23125 7.97198 4.56057 -0.002807 0.039253 -0.050807 1.30064 0.75515 4.58562 -0.002509 0.003499 -0.007033 5.45943 7.95169 4.58865 0.002398 0.004274 -0.015183 9.61850 0.75265 4.58993 -0.002275 0.004489 -0.005209 6.84690 3.93935 6.84032 -0.043040 -0.020270 -0.119737 5.45597 1.54451 6.88471 0.001076 -0.006707 -0.014023 4.05412 3.94148 6.84204 -0.012420 -0.017524 -0.033346 8.23128 1.54879 6.88835 0.000805 -0.013622 -0.039848 5.45534 6.34992 6.84465 -0.007904 0.028162 -0.035842 15.15419 8.75411 6.89156 -0.001586 0.002709 -0.014201 13.75436 6.35970 6.84179 -0.003825 -0.002412 -0.005488 12.38476 8.75562 6.88596 -0.002125 0.006704 -0.014057 2.68012 1.54557 6.88460 0.004349 0.003744 -0.018451 12.37865 3.95009 6.87670 0.006445 0.004262 -0.012231 10.99900 1.54888 6.89138 0.001495 0.000245 -0.020348 9.62451 3.94621 6.86791 0.073009 0.006020 -0.168402 9.61665 8.75762 6.87962 -0.003391 -0.000607 -0.018581 8.24447 6.37604 6.81300 0.037555 0.049041 -0.051038 6.84658 8.75712 6.88409 0.000120 -0.000463 -0.017171 11.00184 6.35459 6.87619 -0.012994 -0.007163 -0.018046 8.19758 4.00819 9.53651 2.347570 -3.217143 -0.610201 8.19260 5.45906 8.71665 0.192915 -0.626644 0.197209 5.54407 4.88033 9.57199 0.272180 -0.205086 0.152477 4.71361 6.16855 9.55667 -0.186928 0.337135 0.159008 7.77805 4.80627 9.36852 -2.578758 4.784150 -1.277367 4.71054 5.25553 9.23100 -0.065065 -0.008775 -0.021789 8.52810 3.28706 10.91979 0.001043 -0.755560 1.560564 6.39293 4.48546 11.48037 -0.391229 -0.322143 0.662007 7.83676 4.42045 11.55634 0.350784 -0.062590 0.220124 ----------------------------------------------------------------------------------- total drift: -0.000426 0.000047 0.011591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.2447510349 eV energy without entropy= -454.2428985909 energy(sigma->0) = -454.24413355 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.198 7.837 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.203 7.842 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.368 0.215 7.218 7.801 50 0.374 0.213 7.205 7.793 51 0.367 0.212 7.210 7.789 52 0.375 0.214 7.203 7.792 53 0.365 0.216 7.209 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.215 7.213 7.804 61 0.376 0.216 7.201 7.793 62 0.387 0.229 7.222 7.837 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.793 65 1.257 0.875 0.466 2.597 66 1.135 0.663 0.326 2.124 67 1.166 0.650 0.356 2.172 68 1.186 0.640 0.358 2.184 69 0.148 0.650 0.000 0.797 70 0.148 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.154 0.626 0.000 0.780 73 0.524 0.689 0.108 1.321 -------------------------------------------------- tot 29.56 21.68 462.48 513.72 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): 5907.716 User time (sec): 4640.436 System time (sec): 1267.280 Elapsed time (sec): 5910.661 Maximum memory used (kb): 212432. Average memory used (kb): N/A Minor page faults: 561142 Major page faults: 5 Voluntary context switches: 3196