vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:49:02 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 7 2.77 10 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.81 7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 14 2.77 3 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.80 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 16 2.77 13 2.77 14 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 30 2.77 28 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 25 2.77 24 2.77 19 2.77 44 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 27 2.77 33 2.77 39 2.77 24 2.77 35 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.996 0.080- 39 2.77 21 2.77 45 2.77 24 2.77 46 2.77 19 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 35 2.77 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 19 2.77 29 2.77 42 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 48 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 22 2.77 43 2.77 37 2.77 49 2.77 35 2.77 27 2.77 42 2.77 34 2.77 39 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.78 36 2.78 53 2.78 43 2.78 55 2.79 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 39 2.77 46 2.77 33 2.77 36 2.77 20 2.78 44 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 48 2.77 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.830 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.76 42 2.77 36 2.77 44 2.77 25 2.77 18 2.77 38 2.78 62 2.78 19 2.78 45 2.78 64 2.79 60 2.82 42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 31 2.77 49 2.77 43 2.77 33 2.77 25 2.77 60 2.81 52 2.82 43 0.329 0.579 0.158- 25 2.76 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77 47 2.78 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.81 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 46 2.77 38 2.77 43 2.77 41 2.78 62 2.79 61 2.80 63 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 2.77 45 2.77 48 2.77 47 2.77 35 2.77 39 2.77 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.77 26 2.77 45 2.77 28 2.77 46 2.77 34 2.77 40 2.77 43 2.78 48 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 30 2.77 32 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.81 49 0.414 0.410 0.236- 52 2.75 60 2.77 50 2.77 42 2.77 33 2.77 43 2.80 51 2.80 53 2.80 62 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 56 2.77 50 2.78 48 2.81 37 2.82 42 2.82 53 0.162 0.663 0.235- 68 2.70 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 51 2.80 49 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.76 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 37 2.80 38 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 61 2.77 59 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 49 2.77 64 2.77 62 2.79 44 2.81 42 2.81 41 2.82 61 0.412 0.911 0.237- 62 2.75 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.413 0.663 0.236- 66 2.26 61 2.75 64 2.75 63 2.77 41 2.78 53 2.78 45 2.79 60 2.79 43 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.75 61 2.77 53 2.77 62 2.77 59 2.77 54 2.78 47 2.80 45 2.80 46 2.80 64 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.551 0.385 0.328- 69 1.26 71 1.38 66 1.91 73 2.02 66 0.453 0.575 0.308- 69 1.00 65 1.91 62 2.26 67 0.253 0.495 0.326- 70 0.98 68 1.56 68 0.112 0.635 0.324- 70 0.98 67 1.56 53 2.70 69 0.439 0.498 0.321- 66 1.00 65 1.26 70 0.157 0.537 0.315- 67 0.98 68 0.98 71 0.587 0.356 0.374- 65 1.38 72 0.340 0.473 0.397- 73 0.456 0.491 0.386- 65 2.02 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660927900 0.663073640 0.000920510 0.411073030 0.912973800 0.000729440 0.411127840 0.663073550 0.001030740 0.161053070 0.913050310 0.000943890 0.911148610 0.412887600 0.001029260 0.911190840 0.162918650 0.001056950 0.661077850 0.413043890 0.000926260 0.160994680 0.163103540 0.000907130 0.911096690 0.913026460 0.001137290 0.910919300 0.663037290 0.000962150 0.660976120 0.912989570 0.000937790 0.161121100 0.663001860 0.001022980 0.661118580 0.162899500 0.000990470 0.411144030 0.412957380 0.001061890 0.411045150 0.162930160 0.001015670 0.161089640 0.412905130 0.000987980 0.744464310 0.746019100 0.079949140 0.744490750 0.496000220 0.080003060 0.494480860 0.746199200 0.080045240 0.994753170 0.495989050 0.080014030 0.494480730 0.996045690 0.079976400 0.244681110 0.246337240 0.080148620 0.244621800 0.996232310 0.079790850 0.994999130 0.246330300 0.080208320 0.494357370 0.496171920 0.080102700 0.244633780 0.745864530 0.080086680 0.244557580 0.495979030 0.080037570 0.994751880 0.745712950 0.080022920 0.744606050 0.246106810 0.080047010 0.744401800 0.996164230 0.080099290 0.494237590 0.246181280 0.080112570 0.994912190 0.995546630 0.080248550 0.328491380 0.328960280 0.157910240 0.077903390 0.578906000 0.157308770 0.078438470 0.328831770 0.158010690 0.827721090 0.578520660 0.157485200 0.578351860 0.079277490 0.157895500 0.578132740 0.828820570 0.157656110 0.328262230 0.078716550 0.157632400 0.827799820 0.829524540 0.157503580 0.578420390 0.578148920 0.157922410 0.578948420 0.328418870 0.157844480 0.328895870 0.578500480 0.157626820 0.828009380 0.328755540 0.157835780 0.327967280 0.829200830 0.157537810 0.077858830 0.079025880 0.157631090 0.078270340 0.828794780 0.157900260 0.827776220 0.079233930 0.157923810 0.413643110 0.409535550 0.235998490 0.412185910 0.160445080 0.236709910 0.160496700 0.411117620 0.235962910 0.662149280 0.161435350 0.237821790 0.161901990 0.662750910 0.235264890 0.910830560 0.912345130 0.236877060 0.909088210 0.662865100 0.235553840 0.661252830 0.911996480 0.236674480 0.161882600 0.160638810 0.236701740 0.910755700 0.411420690 0.236757600 0.911734830 0.161408020 0.236754760 0.662799750 0.410564560 0.237651650 0.411928690 0.911302190 0.236717830 0.412512490 0.663379830 0.236279730 0.162086320 0.912084390 0.236781040 0.661474800 0.661154380 0.236809140 0.551270160 0.385425670 0.328219100 0.452564680 0.574573770 0.308265890 0.253293830 0.495365670 0.325943840 0.111822920 0.635130620 0.324328720 0.439377110 0.497764830 0.320682660 0.157022560 0.536756390 0.315109330 0.586800460 0.356295450 0.374031550 0.339582930 0.473078750 0.397424160 0.455923540 0.491094250 0.386280920 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66092790 0.66307364 0.00092051 0.41107303 0.91297380 0.00072944 0.41112784 0.66307355 0.00103074 0.16105307 0.91305031 0.00094389 0.91114861 0.41288760 0.00102926 0.91119084 0.16291865 0.00105695 0.66107785 0.41304389 0.00092626 0.16099468 0.16310354 0.00090713 0.91109669 0.91302646 0.00113729 0.91091930 0.66303729 0.00096215 0.66097612 0.91298957 0.00093779 0.16112110 0.66300186 0.00102298 0.66111858 0.16289950 0.00099047 0.41114403 0.41295738 0.00106189 0.41104515 0.16293016 0.00101567 0.16108964 0.41290513 0.00098798 0.74446431 0.74601910 0.07994914 0.74449075 0.49600022 0.08000306 0.49448086 0.74619920 0.08004524 0.99475317 0.49598905 0.08001403 0.49448073 0.99604569 0.07997640 0.24468111 0.24633724 0.08014862 0.24462180 0.99623231 0.07979085 0.99499913 0.24633030 0.08020832 0.49435737 0.49617192 0.08010270 0.24463378 0.74586453 0.08008668 0.24455758 0.49597903 0.08003757 0.99475188 0.74571295 0.08002292 0.74460605 0.24610681 0.08004701 0.74440180 0.99616423 0.08009929 0.49423759 0.24618128 0.08011257 0.99491219 0.99554663 0.08024855 0.32849138 0.32896028 0.15791024 0.07790339 0.57890600 0.15730877 0.07843847 0.32883177 0.15801069 0.82772109 0.57852066 0.15748520 0.57835186 0.07927749 0.15789550 0.57813274 0.82882057 0.15765611 0.32826223 0.07871655 0.15763240 0.82779982 0.82952454 0.15750358 0.57842039 0.57814892 0.15792241 0.57894842 0.32841887 0.15784448 0.32889587 0.57850048 0.15762682 0.82800938 0.32875554 0.15783578 0.32796728 0.82920083 0.15753781 0.07785883 0.07902588 0.15763109 0.07827034 0.82879478 0.15790026 0.82777622 0.07923393 0.15792381 0.41364311 0.40953555 0.23599849 0.41218591 0.16044508 0.23670991 0.16049670 0.41111762 0.23596291 0.66214928 0.16143535 0.23782179 0.16190199 0.66275091 0.23526489 0.91083056 0.91234513 0.23687706 0.90908821 0.66286510 0.23555384 0.66125283 0.91199648 0.23667448 0.16188260 0.16063881 0.23670174 0.91075570 0.41142069 0.23675760 0.91173483 0.16140802 0.23675476 0.66279975 0.41056456 0.23765165 0.41192869 0.91130219 0.23671783 0.41251249 0.66337983 0.23627973 0.16208632 0.91208439 0.23678104 0.66147480 0.66115438 0.23680914 0.55127016 0.38542567 0.32821910 0.45256468 0.57457377 0.30826589 0.25329383 0.49536567 0.32594384 0.11182292 0.63513062 0.32432872 0.43937711 0.49776483 0.32068266 0.15702256 0.53675639 0.31510933 0.58680046 0.35629545 0.37403155 0.33958293 0.47307875 0.39742416 0.45592354 0.49109425 0.38628092 position of ions in cartesian coordinates (Angst): 11.00335600 6.36652572 0.02674304 9.61854912 8.76595121 0.02119199 8.23384744 6.36652485 0.02994548 6.84702718 8.76668582 0.02742228 12.39063415 3.96435534 0.02990249 11.00541216 1.56426935 0.03070695 9.61899125 3.96585596 0.02691009 2.68908797 1.56604458 0.02635431 15.16255290 8.76645683 0.03304102 13.77478392 6.36617670 0.02795278 12.38928688 8.76610263 0.02724506 5.46165053 6.36583652 0.02972004 8.23278009 1.56408549 0.02877554 6.84752065 3.96502533 0.03085047 5.46041117 1.56437987 0.02950766 4.07490321 3.96452365 0.02870320 12.38931969 7.16292957 2.32271534 11.00364586 4.76236419 2.32428185 9.61877678 7.16465881 2.32550728 13.77821814 4.76225694 2.32460055 11.00378668 9.56356899 2.32350731 4.07831276 2.36521599 2.32851072 8.23466045 9.56536083 2.31811663 12.39697446 2.36514935 2.33024514 8.23139413 4.76401277 2.32717663 6.84689219 7.16144546 2.32671121 5.46081979 4.76216073 2.32528444 15.16253560 7.15999006 2.32485883 9.61965275 2.36300350 2.32555870 13.77529348 9.56470715 2.32707756 6.84425572 2.36371853 2.32746338 16.54925326 9.55877725 2.33141392 5.46552540 3.15852412 4.58767332 4.07284305 5.55838705 4.57019917 2.69250163 3.15729022 4.59059164 12.38386011 5.55468720 4.57532489 6.85159945 0.76118571 4.58724509 11.00422411 7.95795091 4.58029023 4.07577142 0.75579982 4.57960140 13.77616025 7.96471010 4.57585887 9.61782769 5.55111792 4.58802689 8.23931605 3.15332575 4.58576284 6.85332337 5.55449344 4.57943929 11.00249609 3.15655830 4.58551008 8.23277285 7.96160199 4.57685333 1.30128895 0.75876987 4.57956334 5.46215715 7.95770328 4.58738338 9.61670069 0.76076747 4.58806756 6.85625895 3.93217051 6.85632532 5.45928275 1.54051928 6.87699379 4.05842038 3.94736081 6.85529164 8.23609092 1.55002740 6.90929658 5.46891705 6.36342701 6.83501247 15.15582542 8.75991501 6.88184990 13.75352828 6.36452341 6.84340717 12.38684959 8.75656744 6.87596446 2.68526914 1.54237939 6.87675643 12.37814625 3.95027075 6.87837930 11.00306922 1.54976499 6.87829679 9.62433774 3.94205058 6.90435361 9.61876925 8.74990119 6.87722388 8.25089676 6.36946561 6.86449602 6.85312819 8.75741151 6.87906029 10.99878010 6.34809787 6.87987666 8.24846427 3.70067862 9.53555646 8.20265947 5.51679099 8.95586759 5.55427758 4.75627153 9.46945467 4.76058378 6.09822979 9.42253154 7.63066375 4.77930715 9.31660470 4.71637508 5.15368604 9.15468602 8.48090323 3.42098375 10.86651862 6.38740971 4.54228286 11.54613036 7.77713433 4.71525934 11.22239237 -------------------------------------------------------------------------------------------------------- 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 4623 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4232085E+04 (-0.2538693E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14449.931563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008440 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66073282 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404909.36749384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23946217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00254518 eigenvalues EBANDS = 2477.82171007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.08544192 eV energy without entropy = 4232.08289674 energy(sigma->0) = 4232.08459353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4333348E+04 (-0.3932015E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14449.931563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008440 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66073282 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404909.36749384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23946217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00278100 eigenvalues EBANDS = -1855.52099526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26258959 eV energy without entropy = -101.25980859 energy(sigma->0) = -101.26166259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3238882E+03 (-0.3031950E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14449.931563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008440 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66073282 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404909.36749384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23946217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00716203 eigenvalues EBANDS = -2179.41917541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.15082671 eV energy without entropy = -425.15798874 energy(sigma->0) = -425.15321405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8608136E+01 (-0.8498657E+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 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14449.931563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008440 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66073282 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404909.36749384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23946217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01153698 eigenvalues EBANDS = -2188.03168599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.75896234 eV energy without entropy = -433.77049932 energy(sigma->0) = -433.76280800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.3114909E+00 (-0.3104242E+00) number of electron 674.0000010 magnetization 69.7842985 augmentation part 188.7011259 magnetization 54.6174355 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem Tr[quadrupol] -14449.931563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99831E+01 rms(broyden)= 0.99827E+01 rms(prec ) = 0.10051E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66073282 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404909.36749384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23946217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01190966 eigenvalues EBANDS = -2188.34354960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07045327 eV energy without entropy = -434.08236293 energy(sigma->0) = -434.07442316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.5585890E+02 (-0.1125393E+02) number of electron 674.0000010 magnetization 66.5018833 augmentation part 198.5097880 magnetization 47.9397340 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.114714 electrons x Angstroem Tr[quadrupol] -14440.351905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 0.617748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68378E+01 rms(broyden)= 0.68376E+01 rms(prec ) = 0.70363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26965599 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404176.95213149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.69235065 PAW double counting = 52100.67452632 -50391.84416994 entropy T*S EENTRO = 0.00040547 eigenvalues EBANDS = -2782.92875214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.21155332 eV energy without entropy = -378.21195879 energy(sigma->0) = -378.21168848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) :-0.1302396E+03 (-0.1681150E+02) number of electron 674.0000010 magnetization 63.4415438 augmentation part 193.8512851 magnetization 53.2149478 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.486617 electrons x Angstroem Tr[quadrupol] -14462.713064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064656 eV added-field ion interaction -34.618765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91775E+01 rms(broyden)= 0.91772E+01 rms(prec ) = 0.10459E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 1.3986 0.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.96887162 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404991.64445668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91371725 PAW double counting = 57265.89159449 -55602.74243832 entropy T*S EENTRO = 0.01475966 eigenvalues EBANDS = -2003.72976749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.45115765 eV energy without entropy = -508.46591731 energy(sigma->0) = -508.45607754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10070 total energy-change (2. order) : 0.8407876E+02 (-0.7270153E+01) number of electron 674.0000010 magnetization 62.1100333 augmentation part 200.8128259 magnetization 49.1082014 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.869583 electrons x Angstroem Tr[quadrupol] -14452.443013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102258 eV added-field ion interaction 49.115022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57003E+01 rms(broyden)= 0.56995E+01 rms(prec ) = 0.73306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 1.6983 0.5376 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.66505589 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404378.67534938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.86343621 PAW double counting = 60467.17781308 -58838.76618676 entropy T*S EENTRO = 0.01072095 eigenvalues EBANDS = -2587.52445119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.37239938 eV energy without entropy = -424.38312033 energy(sigma->0) = -424.37597303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.5231498E+02 (-0.4230465E+01) number of electron 674.0000010 magnetization 59.7554622 augmentation part 198.2925506 magnetization 46.3867776 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.819525 electrons x Angstroem Tr[quadrupol] -14444.433931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.232574 eV added-field ion interaction -65.658110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78975E+01 rms(broyden)= 0.78969E+01 rms(prec ) = 0.11206E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 2.1192 0.7379 0.3000 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.76160890 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404297.45125656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.28047776 PAW double counting = 61164.81578592 -59542.31906867 entropy T*S EENTRO = -0.01537290 eigenvalues EBANDS = -2600.63611414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.68737787 eV energy without entropy = -476.67200497 energy(sigma->0) = -476.68225357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) : 0.8939233E+02 (-0.4185793E+01) number of electron 674.0000010 magnetization 57.8848847 augmentation part 201.3338243 magnetization 41.3631140 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.755763 electrons x Angstroem Tr[quadrupol] -14456.488582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016710 eV added-field ion interaction 22.109246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38675E+01 rms(broyden)= 0.38669E+01 rms(prec ) = 0.43471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7536 2.2378 0.7165 0.4618 0.2502 0.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.74482858 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404502.58741770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61653116 PAW double counting = 62242.45785924 -60629.98501197 entropy T*S EENTRO = 0.01984333 eigenvalues EBANDS = -2385.43824358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29504912 eV energy without entropy = -387.31489245 energy(sigma->0) = -387.30166356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9732 total energy-change (2. order) : 0.1329250E+02 (-0.7346347E+00) number of electron 674.0000010 magnetization 56.6408589 augmentation part 201.1807269 magnetization 40.9982658 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.183656 electrons x Angstroem Tr[quadrupol] -14455.115060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction 2.084939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22954E+01 rms(broyden)= 0.22954E+01 rms(prec ) = 0.26693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 2.0165 0.8118 0.8118 0.3516 0.2877 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73624516 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404523.49597129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17479426 PAW double counting = 62645.21242460 -61034.34884142 entropy T*S EENTRO = -0.01185337 eigenvalues EBANDS = -2329.14590530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.00254555 eV energy without entropy = -373.99069218 energy(sigma->0) = -373.99859443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.8882346E+00 (-0.3784975E+00) number of electron 674.0000010 magnetization 55.7557672 augmentation part 201.0392338 magnetization 40.5818213 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.144371 electrons x Angstroem Tr[quadrupol] -14453.139422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000610 eV added-field ion interaction 0.346706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19954E+01 rms(broyden)= 0.19953E+01 rms(prec ) = 0.22299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6792 1.9352 0.8663 0.8663 0.4795 0.1039 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99838827 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404489.14209753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94160355 PAW double counting = 62214.31648505 -60597.24079265 entropy T*S EENTRO = -0.01093109 eigenvalues EBANDS = -2368.62999757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.89078015 eV energy without entropy = -374.87984906 energy(sigma->0) = -374.88713646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.1885000E+00 (-0.1571116E+00) number of electron 674.0000010 magnetization 54.7675010 augmentation part 200.9102025 magnetization 38.4000698 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.000427 electrons x Angstroem Tr[quadrupol] -14452.495528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12584E+01 rms(broyden)= 0.12583E+01 rms(prec ) = 0.12926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 1.9245 0.9241 0.9241 0.5857 0.1039 0.2727 0.2727 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65841485 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404482.74344615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38518840 PAW double counting = 62126.58470125 -60507.87709075 entropy T*S EENTRO = -0.01462033 eigenvalues EBANDS = -2374.57198925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.70228018 eV energy without entropy = -374.68765985 energy(sigma->0) = -374.69740673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.2823247E+01 (-0.9294941E-01) number of electron 674.0000010 magnetization 53.7213029 augmentation part 200.8481849 magnetization 37.4802275 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.191938 electrons x Angstroem Tr[quadrupol] -14452.399015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -3.896973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11338E+01 rms(broyden)= 0.11337E+01 rms(prec ) = 0.12344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 1.9225 0.9312 0.9312 0.5498 0.3153 0.3153 0.1040 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75424172 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404489.29294957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06915466 PAW double counting = 62101.74723228 -60482.11661314 entropy T*S EENTRO = -0.01623059 eigenvalues EBANDS = -2365.54692403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.52552686 eV energy without entropy = -377.50929627 energy(sigma->0) = -377.52011667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.2578702E+01 (-0.6966639E-01) number of electron 674.0000010 magnetization 50.7897959 augmentation part 200.7131633 magnetization 34.8104656 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.221054 electrons x Angstroem Tr[quadrupol] -14452.923366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction -3.828582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10508E+01 rms(broyden)= 0.10508E+01 rms(prec ) = 0.11190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 1.9720 1.1704 1.1704 0.7424 0.7424 0.3784 0.1039 0.2725 0.2725 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82228125 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404508.26021672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.45689658 PAW double counting = 62063.89648678 -60443.10601559 entropy T*S EENTRO = -0.00754421 eigenvalues EBANDS = -2348.78267847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.10422856 eV energy without entropy = -380.09668435 energy(sigma->0) = -380.10171382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11757 total energy-change (2. order) :-0.6802646E+01 (-0.1908960E+00) number of electron 674.0000010 magnetization 48.3535784 augmentation part 200.4662899 magnetization 33.0250794 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.003667 electrons x Angstroem Tr[quadrupol] -14454.567144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.063509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13779E+01 rms(broyden)= 0.13778E+01 rms(prec ) = 0.16178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.1209 1.3640 1.3640 0.9218 0.5027 0.5027 0.1039 0.2996 0.2996 0.2112 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58878293 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404558.77433615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.51216813 PAW double counting = 62028.92560639 -60406.32364599 entropy T*S EENTRO = -0.00962764 eigenvalues EBANDS = -2306.70238424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.90687476 eV energy without entropy = -386.89724712 energy(sigma->0) = -386.90366555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.2198157E+01 (-0.6859960E-01) number of electron 674.0000010 magnetization 45.6887800 augmentation part 200.3633853 magnetization 30.6127258 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.054694 electrons x Angstroem Tr[quadrupol] -14455.059317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 1.110470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11203E+01 rms(broyden)= 0.11203E+01 rms(prec ) = 0.13556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 2.1943 1.4534 1.4534 0.8792 0.5822 0.5196 0.5196 0.1039 0.3017 0.2683 0.2515 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76267540 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404580.70885394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.30360103 PAW double counting = 62099.84369451 -60477.47747713 entropy T*S EENTRO = -0.00827412 eigenvalues EBANDS = -2286.69695913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10503158 eV energy without entropy = -389.09675746 energy(sigma->0) = -389.10227354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.2443298E+01 (-0.1000080E+00) number of electron 674.0000010 magnetization 42.0810042 augmentation part 200.2344077 magnetization 27.7558447 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.020885 electrons x Angstroem Tr[quadrupol] -14454.925144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.424028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83556E+00 rms(broyden)= 0.83553E+00 rms(prec ) = 0.89403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.1362 2.1362 0.9204 0.9204 0.7221 0.7221 0.7205 0.1039 0.2936 0.2936 0.2765 0.2267 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22825153 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404587.85436759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.93863357 PAW double counting = 62060.52531678 -60437.54423796 entropy T*S EENTRO = -0.00897817 eigenvalues EBANDS = -2279.70950938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.54832939 eV energy without entropy = -391.53935122 energy(sigma->0) = -391.54533667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.4565397E+01 (-0.1552154E+00) number of electron 674.0000010 magnetization 40.7793921 augmentation part 200.1013682 magnetization 27.4588058 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.085250 electrons x Angstroem Tr[quadrupol] -14454.877855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -1.222145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69046E+00 rms(broyden)= 0.69043E+00 rms(prec ) = 0.76043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.3160 2.3160 0.9043 0.9043 0.7819 0.7819 0.5772 0.1039 0.3332 0.3332 0.2923 0.2512 0.2018 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42993443 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404595.00826300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.18025946 PAW double counting = 61891.03538756 -60266.18092060 entropy T*S EENTRO = -0.01267308 eigenvalues EBANDS = -2275.43401284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11372626 eV energy without entropy = -396.10105318 energy(sigma->0) = -396.10950190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.1845650E+01 (-0.2880940E-01) number of electron 674.0000010 magnetization 39.9976822 augmentation part 200.0479354 magnetization 27.1496706 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.122597 electrons x Angstroem Tr[quadrupol] -14454.952762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -4.683835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61113E+00 rms(broyden)= 0.61113E+00 rms(prec ) = 0.67120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 2.3322 2.3322 0.8911 0.8911 0.8254 0.8254 0.5118 0.3550 0.3550 0.1039 0.2821 0.2821 0.2456 0.2192 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96801766 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404600.61518311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.78204777 PAW double counting = 61823.65499949 -60198.09538531 entropy T*S EENTRO = -0.01851085 eigenvalues EBANDS = -2267.51192344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.95937598 eV energy without entropy = -397.94086512 energy(sigma->0) = -397.95320569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.8932172E+00 (-0.1061830E-01) number of electron 674.0000010 magnetization 35.5836555 augmentation part 200.0379079 magnetization 23.0858414 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.144859 electrons x Angstroem Tr[quadrupol] -14455.005546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -7.263162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58859E+00 rms(broyden)= 0.58859E+00 rms(prec ) = 0.64740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 2.4570 2.4570 1.0836 1.0836 0.8805 0.8805 0.6194 0.6194 0.5859 0.1039 0.3009 0.3009 0.2851 0.2462 0.2015 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38851681 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404601.68939414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.06488805 PAW double counting = 61808.93627219 -60183.35222819 entropy T*S EENTRO = -0.02156384 eigenvalues EBANDS = -2264.05564587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.85259319 eV energy without entropy = -398.83102935 energy(sigma->0) = -398.84540524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13386 total energy-change (2. order) :-0.4103977E+01 (-0.1550776E+00) number of electron 674.0000010 magnetization 29.8598132 augmentation part 200.0145213 magnetization 19.3309820 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.162828 electrons x Angstroem Tr[quadrupol] -14455.537511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -8.164150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59933E+00 rms(broyden)= 0.59932E+00 rms(prec ) = 0.64548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 3.5842 2.0603 1.3009 1.3009 0.9041 0.9041 0.6457 0.6457 0.6784 0.1039 0.3236 0.3236 0.2851 0.2582 0.2276 0.2005 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48736673 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404602.79847583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.80804747 PAW double counting = 61781.21574716 -60156.13658726 entropy T*S EENTRO = -0.01406368 eigenvalues EBANDS = -2262.39516673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95657033 eV energy without entropy = -402.94250665 energy(sigma->0) = -402.95188244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13911 total energy-change (2. order) :-0.3894094E+01 (-0.1772476E+00) number of electron 674.0000010 magnetization 25.0007703 augmentation part 199.9616079 magnetization 16.6324652 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.148566 electrons x Angstroem Tr[quadrupol] -14456.060076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction -7.449030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51065E+00 rms(broyden)= 0.51063E+00 rms(prec ) = 0.52864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 5.4459 1.9722 1.4682 1.4682 0.9157 0.9157 0.6912 0.6912 0.7313 0.4815 0.1039 0.3337 0.2871 0.2871 0.2451 0.2137 0.1996 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.20261682 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404599.19019055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52624313 PAW double counting = 61760.81362124 -60136.51100663 entropy T*S EENTRO = -0.02017163 eigenvalues EBANDS = -2266.54833869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.85066450 eV energy without entropy = -406.83049287 energy(sigma->0) = -406.84394062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13280 total energy-change (2. order) :-0.3079176E+01 (-0.1093124E+00) number of electron 674.0000010 magnetization 21.4444570 augmentation part 199.9421540 magnetization 15.2640169 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.138673 electrons x Angstroem Tr[quadrupol] -14456.071585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction -6.125515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58077E+00 rms(broyden)= 0.58076E+00 rms(prec ) = 0.60277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 6.2878 1.9221 1.5502 1.5502 1.0015 1.0015 0.6890 0.6890 0.6739 0.4310 0.3838 0.1039 0.2860 0.2860 0.2473 0.2473 0.2159 0.2019 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52621457 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404582.89236209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86168958 PAW double counting = 61725.21355262 -60101.50313906 entropy T*S EENTRO = -0.03059756 eigenvalues EBANDS = -2283.98176020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92984032 eV energy without entropy = -409.89924276 energy(sigma->0) = -409.91964113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11846 total energy-change (2. order) :-0.1449363E+01 (-0.4051637E-01) number of electron 674.0000010 magnetization 21.5667687 augmentation part 199.9559420 magnetization 17.1582954 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.130837 electrons x Angstroem Tr[quadrupol] -14455.928790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction -5.389012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61698E+00 rms(broyden)= 0.61697E+00 rms(prec ) = 0.63370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 6.1570 1.9496 1.4993 1.4993 0.9500 0.9500 0.6940 0.6940 0.7129 0.4907 0.2632 0.1039 0.3623 0.2916 0.2916 0.2522 0.2522 0.2140 0.2016 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26277973 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404565.78038012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46008273 PAW double counting = 61697.72029506 -60074.47073226 entropy T*S EENTRO = -0.02402241 eigenvalues EBANDS = -2301.42378835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37920382 eV energy without entropy = -411.35518141 energy(sigma->0) = -411.37119635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) :-0.1798917E+00 (-0.1563652E-02) number of electron 674.0000010 magnetization 22.0607677 augmentation part 199.9584507 magnetization 17.5837718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129475 electrons x Angstroem Tr[quadrupol] -14455.945544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -4.946592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61293E+00 rms(broyden)= 0.61293E+00 rms(prec ) = 0.62955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 6.1891 1.9762 1.4934 1.4934 0.9353 0.9353 0.6971 0.6971 0.7281 0.4948 0.4742 0.3738 0.1039 0.2923 0.2923 0.2513 0.2513 0.2165 0.2022 0.1844 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70521034 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404566.45790951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27684607 PAW double counting = 61698.47637989 -60075.22374119 entropy T*S EENTRO = -0.02498217 eigenvalues EBANDS = -2301.18746081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55909555 eV energy without entropy = -411.53411339 energy(sigma->0) = -411.55076817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.1501910E+00 (-0.1154241E-02) number of electron 674.0000010 magnetization 22.4569384 augmentation part 199.9577021 magnetization 17.7285636 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126016 electrons x Angstroem Tr[quadrupol] -14455.978919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -4.814462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61755E+00 rms(broyden)= 0.61755E+00 rms(prec ) = 0.63330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 6.1513 1.9895 1.4911 1.4911 0.9493 0.9572 0.9572 0.6969 0.6969 0.6986 0.4510 0.3274 0.3274 0.3683 0.1039 0.2873 0.2873 0.2479 0.2479 0.2135 0.2015 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.83736632 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404568.69218521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44081685 PAW double counting = 61687.49216370 -60064.13374844 entropy T*S EENTRO = -0.02774831 eigenvalues EBANDS = -2299.20213133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40890460 eV energy without entropy = -411.38115630 energy(sigma->0) = -411.39965517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) : 0.1142732E-01 (-0.8887829E-03) number of electron 674.0000010 magnetization 24.0676717 augmentation part 199.9498929 magnetization 19.1620167 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.121156 electrons x Angstroem Tr[quadrupol] -14456.014168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -4.628763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62900E+00 rms(broyden)= 0.62900E+00 rms(prec ) = 0.64528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 6.0480 1.8536 2.0124 1.4766 1.4766 1.0035 1.0035 0.6917 0.6917 0.6575 0.4780 0.4780 0.4533 0.1039 0.3568 0.2889 0.2889 0.2479 0.2479 0.2164 0.1914 0.1996 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.02310007 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404569.99782023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46434602 PAW double counting = 61678.57341670 -60055.21118073 entropy T*S EENTRO = -0.02923307 eigenvalues EBANDS = -2298.09666787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39747729 eV energy without entropy = -411.36824422 energy(sigma->0) = -411.38773293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12710 total energy-change (2. order) : 0.3788494E+00 (-0.4014786E-02) number of electron 674.0000010 magnetization 27.4928276 augmentation part 199.9346936 magnetization 21.7196768 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109943 electrons x Angstroem Tr[quadrupol] -14456.143499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -4.200389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63314E+00 rms(broyden)= 0.63314E+00 rms(prec ) = 0.64931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 6.0273 3.6503 2.0058 1.4482 1.4482 1.0299 1.0299 0.6660 0.6660 0.6648 0.6648 0.6590 0.4604 0.4604 0.1039 0.3086 0.3086 0.2910 0.2606 0.2461 0.2125 0.2013 0.1889 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45155025 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404575.64482080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90124272 PAW double counting = 61663.37713367 -60040.03595929 entropy T*S EENTRO = -0.03346447 eigenvalues EBANDS = -2292.91087181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01862793 eV energy without entropy = -410.98516345 energy(sigma->0) = -411.00747310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14660 total energy-change (2. order) : 0.1192791E+01 (-0.1018242E-01) number of electron 674.0000010 magnetization 32.5868809 augmentation part 199.9368933 magnetization 24.8450138 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100288 electrons x Angstroem Tr[quadrupol] -14456.359356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -3.831503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60935E+00 rms(broyden)= 0.60935E+00 rms(prec ) = 0.62464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 6.3160 6.4365 1.8344 1.5371 1.5371 0.9687 0.9687 0.8213 0.8213 0.6644 0.6644 0.6757 0.6084 0.6084 0.1039 0.3199 0.3199 0.2873 0.2873 0.2489 0.2489 0.2127 0.2014 0.1893 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82049552 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404585.61480025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30445621 PAW double counting = 61655.29628334 -60032.04079095 entropy T*S EENTRO = -0.02101175 eigenvalues EBANDS = -2283.44703067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82583673 eV energy without entropy = -409.80482499 energy(sigma->0) = -409.81883282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15220 total energy-change (2. order) : 0.1654522E+01 (-0.1595260E-01) number of electron 674.0000010 magnetization 34.4862749 augmentation part 199.9605108 magnetization 24.8122022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.096819 electrons x Angstroem Tr[quadrupol] -14456.375648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -3.698981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71542E+00 rms(broyden)= 0.71541E+00 rms(prec ) = 0.72811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 7.0806 6.1770 1.7586 1.5735 1.5735 0.9597 0.9597 0.8469 0.8469 0.6666 0.6666 0.6465 0.6248 0.6248 0.1039 0.3206 0.3206 0.2864 0.2864 0.2488 0.2488 0.2127 0.2014 0.1894 0.1699 0.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95303682 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404587.91992709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.40158025 PAW double counting = 61674.11235629 -60051.30268748 entropy T*S EENTRO = -0.00476319 eigenvalues EBANDS = -2281.28747232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17131491 eV energy without entropy = -408.16655172 energy(sigma->0) = -408.16972718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) : 0.2161097E+00 (-0.1314294E-02) number of electron 674.0000010 magnetization 23.0589553 augmentation part 199.9616554 magnetization 13.0422946 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.095580 electrons x Angstroem Tr[quadrupol] -14456.399437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -3.651628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80488E+00 rms(broyden)= 0.80488E+00 rms(prec ) = 0.81738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 8.4664 2.0607 2.0607 1.9461 1.5445 1.5445 1.0537 1.0537 0.7277 0.7277 0.7144 0.7144 0.6606 0.6606 0.5910 0.1039 0.3395 0.3395 0.2937 0.2937 0.2776 0.2524 0.2486 0.2127 0.2014 0.1891 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00039748 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404589.76994427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76343361 PAW double counting = 61689.42479588 -60066.80418363 entropy T*S EENTRO = 0.00088591 eigenvalues EBANDS = -2279.44715197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.95520518 eV energy without entropy = -407.95609109 energy(sigma->0) = -407.95550048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16275 total energy-change (2. order) :-0.3826904E+01 (-0.5000758E-01) number of electron 674.0000010 magnetization 18.1616939 augmentation part 199.9785119 magnetization 12.0276948 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.080696 electrons x Angstroem Tr[quadrupol] -14455.715193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -2.842226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60876E+00 rms(broyden)= 0.60874E+00 rms(prec ) = 0.61573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 10.7084 2.5698 2.5698 1.9322 1.6196 1.6196 1.1661 1.1661 0.7279 0.7279 0.7595 0.7595 0.6332 0.6332 0.5028 0.5028 0.1039 0.3518 0.3059 0.3059 0.2845 0.2845 0.2489 0.2489 0.2127 0.2014 0.1891 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80987609 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404550.78220166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21912356 PAW double counting = 61608.63894763 -59985.78360800 entropy T*S EENTRO = -0.03166789 eigenvalues EBANDS = -2318.72914104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78210951 eV energy without entropy = -411.75044162 energy(sigma->0) = -411.77155355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15241 total energy-change (2. order) :-0.6897385E+00 (-0.1415841E-01) number of electron 674.0000010 magnetization 11.1166253 augmentation part 199.9836650 magnetization 7.4819534 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.059729 electrons x Angstroem Tr[quadrupol] -14454.986925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -1.925535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69135E+00 rms(broyden)= 0.69133E+00 rms(prec ) = 0.70528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 13.7347 2.6458 2.6458 1.9810 1.6301 1.6301 1.2456 1.2456 0.7293 0.7293 0.7636 0.7636 0.6100 0.6100 0.5369 0.5369 0.1039 0.3613 0.3143 0.3143 0.2849 0.2849 0.2478 0.2478 0.2014 0.1891 0.2128 0.2167 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72665307 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404520.47270745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26958060 PAW double counting = 61606.49659844 -59984.07017468 entropy T*S EENTRO = -0.01983640 eigenvalues EBANDS = -2349.27852341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47184801 eV energy without entropy = -412.45201161 energy(sigma->0) = -412.46523588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15581 total energy-change (2. order) :-0.9007438E+00 (-0.2184950E-01) number of electron 674.0000010 magnetization 7.2144440 augmentation part 200.0166961 magnetization 5.7453780 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.036488 electrons x Angstroem Tr[quadrupol] -14454.121742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.067423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54257E+00 rms(broyden)= 0.54256E+00 rms(prec ) = 0.56657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 15.2414 2.6310 2.6310 2.0299 1.6057 1.6057 1.2670 1.2670 0.7340 0.7340 0.7470 0.7470 0.5963 0.5963 0.5370 0.5370 0.3898 0.1039 0.3209 0.3209 0.2840 0.2840 0.2470 0.2470 0.2430 0.2127 0.2014 0.1891 0.1700 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58483088 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404484.50156729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15094959 PAW double counting = 61591.22857145 -59969.15755522 entropy T*S EENTRO = 0.01584631 eigenvalues EBANDS = -2385.57022939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37259186 eV energy without entropy = -413.38843816 energy(sigma->0) = -413.37787396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13654 total energy-change (2. order) :-0.3298706E+00 (-0.6976924E-02) number of electron 674.0000010 magnetization 6.7432615 augmentation part 200.0526995 magnetization 5.6953921 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.026699 electrons x Angstroem Tr[quadrupol] -14453.745036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.701406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33771E+00 rms(broyden)= 0.33771E+00 rms(prec ) = 0.36028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 15.2698 2.6346 2.6346 2.0287 1.6051 1.6051 1.2662 1.2662 0.7343 0.7343 0.7459 0.7459 0.5972 0.5972 0.5360 0.5360 0.3851 0.1039 0.3191 0.3191 0.2838 0.2838 0.2451 0.2451 0.2014 0.2128 0.2259 0.1891 0.1700 0.1139 0.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95086538 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404467.37145688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71047164 PAW double counting = 61578.83266649 -59956.83200589 entropy T*S EENTRO = 0.01498698 eigenvalues EBANDS = -2402.88455197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70246244 eV energy without entropy = -413.71744942 energy(sigma->0) = -413.70745810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) : 0.4726652E-01 (-0.3976600E-03) number of electron 674.0000010 magnetization 5.6995945 augmentation part 200.0579260 magnetization 4.7232193 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.024649 electrons x Angstroem Tr[quadrupol] -14453.661936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.573997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30347E+00 rms(broyden)= 0.30347E+00 rms(prec ) = 0.32251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 15.9851 2.7665 2.7665 1.7694 1.7694 1.7350 1.2936 1.2936 0.8856 0.8856 0.7450 0.7450 0.6531 0.6531 0.6241 0.6241 0.5593 0.5593 0.1039 0.3486 0.3208 0.3208 0.2903 0.2903 0.2558 0.2558 0.2485 0.2127 0.2014 0.1891 0.1700 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07827818 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404464.03107950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73773394 PAW double counting = 61583.22223973 -59961.24630987 entropy T*S EENTRO = 0.01288683 eigenvalues EBANDS = -2406.30550703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65519591 eV energy without entropy = -413.66808274 energy(sigma->0) = -413.65949152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14034 total energy-change (2. order) :-0.5588725E+00 (-0.3646275E-02) number of electron 674.0000010 magnetization 2.6298802 augmentation part 200.0970806 magnetization 1.8500754 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.001629 electrons x Angstroem Tr[quadrupol] -14452.947118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.033069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21800E+00 rms(broyden)= 0.21800E+00 rms(prec ) = 0.23838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 19.4674 2.5077 2.5077 2.1527 2.1527 1.5481 1.5481 1.4396 1.0143 1.0143 0.6947 0.6947 0.5923 0.5923 0.6438 0.6438 0.5763 0.5763 0.5351 0.1039 0.3324 0.3324 0.2936 0.2936 0.2855 0.2497 0.2497 0.2526 0.2127 0.2014 0.1891 0.1700 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61922308 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404439.67124765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08508659 PAW double counting = 61647.77797593 -60026.27901769 entropy T*S EENTRO = 0.00712815 eigenvalues EBANDS = -2430.62977866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21406844 eV energy without entropy = -414.22119659 energy(sigma->0) = -414.21644449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14543 total energy-change (2. order) :-0.5432288E+00 (-0.5536549E-02) number of electron 674.0000010 magnetization 1.2526023 augmentation part 200.1733435 magnetization 1.0820042 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.038696 electrons x Angstroem Tr[quadrupol] -14451.911161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 0.323835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13770E+00 rms(broyden)= 0.13770E+00 rms(prec ) = 0.14863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 20.8233 2.4487 2.4487 2.2090 2.2090 1.5531 1.5531 1.5120 1.0723 1.0723 0.7162 0.7162 0.5974 0.5974 0.6315 0.6315 0.6400 0.5601 0.5601 0.1039 0.3504 0.3504 0.3267 0.2931 0.2931 0.2824 0.2497 0.2497 0.2438 0.2127 0.2014 0.1891 0.1700 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97608405 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404401.76658436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33892236 PAW double counting = 61684.73353127 -60063.72536632 entropy T*S EENTRO = -0.00025323 eigenvalues EBANDS = -2468.19019282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75729723 eV energy without entropy = -414.75704401 energy(sigma->0) = -414.75721282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.1699122E+00 (-0.1462496E-02) number of electron 674.0000010 magnetization 0.8460579 augmentation part 200.2011826 magnetization 0.9547554 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.054256 electrons x Angstroem Tr[quadrupol] -14451.470732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 0.292178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12167E+00 rms(broyden)= 0.12166E+00 rms(prec ) = 0.12699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 21.1809 2.4361 2.4361 2.2362 2.2362 1.5490 1.5490 1.5744 1.1236 1.1236 0.7418 0.7418 0.6440 0.6440 0.6610 0.5734 0.5734 0.5640 0.5640 0.4836 0.1039 0.3442 0.3193 0.3054 0.2916 0.2916 0.2014 0.2127 0.2581 0.2535 0.2483 0.2410 0.1891 0.1700 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94438396 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404385.57373402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08746294 PAW double counting = 61680.57026065 -60059.55000169 entropy T*S EENTRO = 0.00034661 eigenvalues EBANDS = -2484.28248970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92720943 eV energy without entropy = -414.92755604 energy(sigma->0) = -414.92732497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.9944159E-01 (-0.7759648E-03) number of electron 674.0000010 magnetization 0.4347098 augmentation part 200.2052208 magnetization 0.6139776 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.078038 electrons x Angstroem Tr[quadrupol] -14451.359244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 3.214278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11107E+00 rms(broyden)= 0.11106E+00 rms(prec ) = 0.11990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 21.6947 2.4080 2.4080 2.4145 2.4145 1.6163 1.5227 1.5227 1.1685 1.1685 0.7846 0.7846 0.6749 0.6749 0.7082 0.5697 0.5697 0.5975 0.5975 0.5684 0.1039 0.3616 0.3303 0.3303 0.2928 0.2928 0.2794 0.2500 0.2500 0.2475 0.2127 0.2014 0.1891 0.1700 0.1662 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86639253 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404377.37727555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96711998 PAW double counting = 61683.10584720 -60062.00558845 entropy T*S EENTRO = 0.00090494 eigenvalues EBANDS = -2495.46061347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02665102 eV energy without entropy = -415.02755596 energy(sigma->0) = -415.02695266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11864 total energy-change (2. order) :-0.1178464E+00 (-0.1429191E-02) number of electron 674.0000010 magnetization -0.1372877 augmentation part 200.2061520 magnetization 0.1092913 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.094865 electrons x Angstroem Tr[quadrupol] -14451.007950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 5.322574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95766E-01 rms(broyden)= 0.95764E-01 rms(prec ) = 0.10331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 22.7030 2.5388 2.5388 2.3930 2.3930 1.6308 1.4840 1.4840 1.1560 1.1560 0.8486 0.8486 0.7597 0.7101 0.7101 0.6357 0.6357 0.5735 0.5735 0.5291 0.5291 0.1039 0.3354 0.3354 0.2939 0.2939 0.3018 0.2750 0.2501 0.2501 0.2449 0.2127 0.2014 0.1891 0.1661 0.1700 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97460360 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404364.11928025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82604336 PAW double counting = 61695.99156251 -60074.79729140 entropy T*S EENTRO = 0.00095267 eigenvalues EBANDS = -2510.89764971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14449740 eV energy without entropy = -415.14545008 energy(sigma->0) = -415.14481496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.1091094E+00 (-0.1334578E-02) number of electron 674.0000010 magnetization -0.1490302 augmentation part 200.2076400 magnetization 0.1837175 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.098032 electrons x Angstroem Tr[quadrupol] -14450.609120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 6.085234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93189E-01 rms(broyden)= 0.93189E-01 rms(prec ) = 0.95268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 23.2047 2.4019 2.4019 2.4433 2.4433 1.7654 1.4550 1.4550 1.0868 1.0868 1.1219 1.1219 0.7372 0.7372 0.7253 0.6566 0.6566 0.5706 0.5706 0.5558 0.5558 0.1039 0.3471 0.3471 0.3301 0.2928 0.2928 0.2855 0.2014 0.2127 0.2629 0.2496 0.2496 0.2446 0.1891 0.1700 0.1660 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73724531 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404350.73187443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67445939 PAW double counting = 61697.72934762 -60076.42466677 entropy T*S EENTRO = 0.00154766 eigenvalues EBANDS = -2525.11622736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25360677 eV energy without entropy = -415.25515442 energy(sigma->0) = -415.25412265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.1445868E+00 (-0.7989631E-03) number of electron 674.0000010 magnetization 0.1670613 augmentation part 200.2054666 magnetization 0.4771299 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.089819 electrons x Angstroem Tr[quadrupol] -14450.363008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 5.575424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78028E-01 rms(broyden)= 0.78027E-01 rms(prec ) = 0.80255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 23.1557 2.4061 2.4061 2.4002 2.4002 2.2776 1.4770 1.4770 1.4815 1.1225 1.1225 0.7623 0.7623 0.7774 0.7774 0.6743 0.6743 0.5745 0.5745 0.5492 0.5492 0.5382 0.1039 0.3412 0.3412 0.3196 0.2933 0.2933 0.2837 0.2517 0.2517 0.2466 0.2466 0.2127 0.2014 0.1891 0.1700 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22748047 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404343.32374511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50351418 PAW double counting = 61690.17408316 -60068.73798453 entropy T*S EENTRO = 0.00121535 eigenvalues EBANDS = -2532.11931892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39819359 eV energy without entropy = -415.39940894 energy(sigma->0) = -415.39859871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.8925148E-01 (-0.6024752E-03) number of electron 674.0000010 magnetization 0.5650049 augmentation part 200.1941919 magnetization 0.7768697 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.083270 electrons x Angstroem Tr[quadrupol] -14450.200294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 5.168937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62944E-01 rms(broyden)= 0.62943E-01 rms(prec ) = 0.67348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 22.9965 3.3843 2.4076 2.4076 2.3084 2.3084 1.7019 1.5389 1.5389 1.1719 1.1719 0.7465 0.7465 0.7507 0.7507 0.7419 0.7419 0.6793 0.5759 0.5759 0.5584 0.5584 0.1039 0.3825 0.3401 0.3222 0.3180 0.2926 0.2926 0.2792 0.2014 0.2127 0.2498 0.2498 0.2495 0.2426 0.1891 0.1700 0.1659 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82102650 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404339.32377339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41945819 PAW double counting = 61684.84171174 -60063.27381566 entropy T*S EENTRO = -0.00005289 eigenvalues EBANDS = -2535.84856137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48744507 eV energy without entropy = -415.48739218 energy(sigma->0) = -415.48742744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12886 total energy-change (2. order) :-0.7732489E-01 (-0.2188845E-02) number of electron 674.0000010 magnetization 0.3525376 augmentation part 200.1801430 magnetization 0.3979659 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.075908 electrons x Angstroem Tr[quadrupol] -14449.680916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 4.485461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49209E-01 rms(broyden)= 0.49208E-01 rms(prec ) = 0.55247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 23.0660 4.3138 2.4075 2.4075 2.2070 2.2070 1.8780 1.5427 1.5427 1.2089 1.2089 0.8738 0.8738 0.7347 0.7347 0.7753 0.6816 0.6816 0.5758 0.5758 0.5678 0.5447 0.5447 0.1039 0.3659 0.3360 0.3360 0.2932 0.2932 0.3016 0.2787 0.2014 0.2127 0.2505 0.2505 0.2464 0.2417 0.1891 0.1700 0.1659 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13758506 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404325.64395975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34545238 PAW double counting = 61683.87852507 -60062.13856623 entropy T*S EENTRO = -0.00105497 eigenvalues EBANDS = -2549.01931332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56476995 eV energy without entropy = -415.56371498 energy(sigma->0) = -415.56441830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11569 total energy-change (2. order) :-0.4527037E-01 (-0.5806665E-03) number of electron 674.0000010 magnetization 0.1232307 augmentation part 200.1914298 magnetization 0.1756986 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.071743 electrons x Angstroem Tr[quadrupol] -14449.339480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 3.811247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35050E-01 rms(broyden)= 0.35050E-01 rms(prec ) = 0.38576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 23.1089 5.3682 2.4026 2.4026 2.3091 2.3091 1.9162 1.4948 1.4948 1.1723 1.1723 0.9694 0.9694 0.9684 0.7405 0.7405 0.6770 0.6770 0.5755 0.5755 0.6059 0.5527 0.5527 0.4192 0.1039 0.3444 0.3444 0.3274 0.2929 0.2929 0.3009 0.2775 0.2014 0.2127 0.2505 0.2505 0.2472 0.2414 0.1891 0.1700 0.1659 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46338864 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404315.12354317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26631081 PAW double counting = 61681.88339861 -60060.18662781 entropy T*S EENTRO = -0.00113351 eigenvalues EBANDS = -2558.78839571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61004032 eV energy without entropy = -415.60890681 energy(sigma->0) = -415.60966249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12231 total energy-change (2. order) :-0.8039711E-01 (-0.9084008E-03) number of electron 674.0000010 magnetization 0.2628624 augmentation part 200.2041217 magnetization 0.3156083 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.062553 electrons x Angstroem Tr[quadrupol] -14448.960977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 3.136395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22210E-01 rms(broyden)= 0.22209E-01 rms(prec ) = 0.23289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 22.9539 7.2321 2.4004 2.4004 2.3482 2.3482 1.7635 1.7635 1.4882 1.4882 1.0982 1.0982 0.7438 0.7438 0.7978 0.7978 0.7721 0.6896 0.6896 0.5756 0.5756 0.6297 0.5655 0.5655 0.1039 0.3754 0.3362 0.3362 0.3095 0.2931 0.2931 0.2830 0.2014 0.2127 0.2722 0.2505 0.2505 0.2469 0.2411 0.1891 0.1700 0.1659 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78857320 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.50452925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15094858 PAW double counting = 61679.97056329 -60058.32653561 entropy T*S EENTRO = -0.00113410 eigenvalues EBANDS = -2569.64488535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69043743 eV energy without entropy = -415.68930333 energy(sigma->0) = -415.69005940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.7931717E-01 (-0.4385095E-03) number of electron 674.0000010 magnetization 0.3104059 augmentation part 200.1962341 magnetization 0.2955548 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.047209 electrons x Angstroem Tr[quadrupol] -14448.751579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 2.226192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21174E-01 rms(broyden)= 0.21173E-01 rms(prec ) = 0.26142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 22.8958 8.5429 2.4014 2.4014 2.3765 2.3765 1.8788 1.8788 1.4960 1.4960 1.1175 1.1175 1.0031 0.7399 0.7399 0.7774 0.7774 0.6668 0.6668 0.5755 0.5755 0.6068 0.5709 0.5709 0.4498 0.1039 0.3514 0.3359 0.3359 0.3060 0.2930 0.2930 0.2804 0.2014 0.2127 0.2607 0.2505 0.2505 0.2471 0.2410 0.1891 0.1700 0.1659 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87841975 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404298.77783748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07726771 PAW double counting = 61683.57292311 -60061.90878433 entropy T*S EENTRO = -0.00131477 eigenvalues EBANDS = -2573.48699040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76975460 eV energy without entropy = -415.76843983 energy(sigma->0) = -415.76931634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.6009642E-01 (-0.8128661E-04) number of electron 674.0000010 magnetization 0.1755254 augmentation part 200.1924068 magnetization 0.1352988 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.039642 electrons x Angstroem Tr[quadrupol] -14448.698717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.751072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17481E-01 rms(broyden)= 0.17481E-01 rms(prec ) = 0.21072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 22.8088 9.4142 2.5913 2.5913 2.3261 2.3261 1.5399 1.5399 1.2926 1.2926 0.8815 0.8815 0.7500 0.7500 0.7254 0.5412 0.5412 0.5605 0.5605 0.5556 0.3894 0.3725 0.3493 0.3293 0.3176 0.3075 0.3075 0.1609 0.1663 0.1784 0.1700 0.1891 0.2067 0.2104 0.2794 0.2450 0.2550 0.2517 0.2517 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40331898 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404297.95767589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02306763 PAW double counting = 61685.97611526 -60064.31287679 entropy T*S EENTRO = -0.00122684 eigenvalues EBANDS = -2573.83713517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82985101 eV energy without entropy = -415.82862418 energy(sigma->0) = -415.82944207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.4695294E-01 (-0.5394120E-04) number of electron 674.0000010 magnetization 0.0971047 augmentation part 200.1933927 magnetization 0.0737443 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.031791 electrons x Angstroem Tr[quadrupol] -14448.704600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.309435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13103E-01 rms(broyden)= 0.13103E-01 rms(prec ) = 0.13843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 22.7859 10.4805 2.5972 2.5972 2.2020 2.2020 1.8513 1.8513 1.2974 1.2974 0.8816 0.8816 0.7485 0.7485 0.5407 0.5407 0.7007 0.6005 0.6005 0.5444 0.4669 0.4069 0.3587 0.3416 0.3223 0.3223 0.3101 0.1626 0.1663 0.1700 0.1832 0.2927 0.1892 0.2102 0.2102 0.2789 0.2550 0.2510 0.2429 0.2429 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96169783 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404298.22710465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97091998 PAW double counting = 61685.29006809 -60063.66208157 entropy T*S EENTRO = -0.00116150 eigenvalues EBANDS = -2573.08570394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87680396 eV energy without entropy = -415.87564246 energy(sigma->0) = -415.87641679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.2735755E-01 (-0.2004596E-04) number of electron 674.0000010 magnetization 0.0482478 augmentation part 200.1934800 magnetization 0.0351899 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.024263 electrons x Angstroem Tr[quadrupol] -14448.699781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.926962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84052E-02 rms(broyden)= 0.84049E-02 rms(prec ) = 0.90232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 22.7914 11.1250 2.5943 2.5943 2.5078 2.0781 2.0781 1.6719 1.3178 1.3178 0.8828 0.8828 0.7585 0.7585 0.5390 0.5390 0.7011 0.6838 0.6838 0.5421 0.5421 0.4079 0.3883 0.3603 0.3333 0.3333 0.3296 0.3110 0.1645 0.1664 0.1700 0.1891 0.1891 0.2119 0.2119 0.2900 0.2789 0.2573 0.2510 0.2451 0.2422 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57923689 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404298.53854861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94771759 PAW double counting = 61686.38923602 -60064.78169563 entropy T*S EENTRO = -0.00118999 eigenvalues EBANDS = -2572.37547959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90416151 eV energy without entropy = -415.90297152 energy(sigma->0) = -415.90376485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) :-0.9013085E-02 (-0.1062807E-04) number of electron 674.0000010 magnetization 0.0336236 augmentation part 200.1942628 magnetization 0.0284144 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.017993 electrons x Angstroem Tr[quadrupol] -14448.714943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.687417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54769E-02 rms(broyden)= 0.54765E-02 rms(prec ) = 0.72060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 22.7885 11.6900 2.6026 2.6026 2.5434 2.1924 2.1924 1.3178 1.3178 1.2871 1.2871 0.8725 0.8725 0.7556 0.7556 0.5379 0.5379 0.7042 0.7042 0.5667 0.5667 0.5111 0.4137 0.3674 0.3425 0.3425 0.3215 0.3215 0.3102 0.1648 0.1664 0.1700 0.1892 0.1892 0.2125 0.2125 0.2843 0.2785 0.2575 0.2510 0.2448 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33969986 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404299.36505620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94223794 PAW double counting = 61686.68161073 -60065.08995668 entropy T*S EENTRO = -0.00128415 eigenvalues EBANDS = -2571.29698790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91317459 eV energy without entropy = -415.91189045 energy(sigma->0) = -415.91274654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8880 total energy-change (2. order) :-0.4195716E-02 (-0.6327851E-05) number of electron 674.0000010 magnetization 0.0378209 augmentation part 200.1953641 magnetization 0.0336145 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.013351 electrons x Angstroem Tr[quadrupol] -14448.732401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.470231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38522E-02 rms(broyden)= 0.38519E-02 rms(prec ) = 0.51458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 22.7342 12.0309 2.6046 2.6046 2.6191 2.2133 2.2133 1.5348 1.5348 1.2937 1.2937 0.8803 0.8803 0.7569 0.7569 0.7189 0.7189 0.5390 0.5390 0.5713 0.5713 0.5549 0.4196 0.4094 0.3595 0.3382 0.3382 0.3337 0.3138 0.3013 0.1645 0.1664 0.1700 0.1885 0.1885 0.2112 0.2112 0.2815 0.2738 0.2572 0.2509 0.2448 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12251791 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404300.09888312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94043963 PAW double counting = 61686.73765769 -60065.16108395 entropy T*S EENTRO = -0.00128998 eigenvalues EBANDS = -2570.33329032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91737031 eV energy without entropy = -415.91608033 energy(sigma->0) = -415.91694032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7914 total energy-change (2. order) :-0.2082606E-02 (-0.3496442E-05) number of electron 674.0000010 magnetization 0.0353423 augmentation part 200.1953945 magnetization 0.0283665 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009628 electrons x Angstroem Tr[quadrupol] -14448.754338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.310391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27915E-02 rms(broyden)= 0.27912E-02 rms(prec ) = 0.32446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 14.0094 11.9364 2.7775 2.3155 2.3155 2.1565 1.7831 1.3746 1.3746 1.0232 1.0232 0.8296 0.8296 0.6531 0.6531 0.5572 0.5572 0.6069 0.6069 0.5779 0.4373 0.4267 0.1382 0.3759 0.3465 0.3465 0.1663 0.1687 0.1700 0.1888 0.2184 0.3149 0.2999 0.2930 0.2791 0.2715 0.2410 0.2433 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96268118 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404300.97657650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94195778 PAW double counting = 61686.22668984 -60064.65604790 entropy T*S EENTRO = -0.00131031 eigenvalues EBANDS = -2569.29340882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91945292 eV energy without entropy = -415.91814261 energy(sigma->0) = -415.91901615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7033 total energy-change (2. order) :-0.4720854E-03 (-0.1757017E-05) number of electron 674.0000010 magnetization 0.0380014 augmentation part 200.1946947 magnetization 0.0317439 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.006870 electrons x Angstroem Tr[quadrupol] -14448.774164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.221459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27689E-02 rms(broyden)= 0.27686E-02 rms(prec ) = 0.32682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 13.9899 12.0845 2.7816 2.3355 2.3355 2.1581 1.7394 1.7394 1.2290 1.0217 1.0217 0.8087 0.8087 0.8300 0.6651 0.6651 0.5494 0.5494 0.5792 0.5792 0.4460 0.4460 0.1396 0.3877 0.3732 0.1663 0.1688 0.1700 0.1888 0.3387 0.3301 0.2184 0.3077 0.2942 0.2878 0.2756 0.2645 0.2408 0.2430 0.2482 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87374970 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404301.81132699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94519889 PAW double counting = 61685.69970946 -60064.12776039 entropy T*S EENTRO = -0.00131895 eigenvalues EBANDS = -2568.37473853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91992500 eV energy without entropy = -415.91860606 energy(sigma->0) = -415.91948535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.4813449E-03 (-0.9840657E-06) number of electron 674.0000010 magnetization 0.0039016 augmentation part 200.1939862 magnetization -0.0032512 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004590 electrons x Angstroem Tr[quadrupol] -14448.786659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.134276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28297E-02 rms(broyden)= 0.28294E-02 rms(prec ) = 0.35229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 14.4378 12.0722 2.8201 2.2146 2.2146 2.5287 2.1598 1.6864 1.2089 1.2089 1.0639 1.0639 0.8240 0.8240 0.6928 0.6928 0.5499 0.5499 0.5921 0.5921 0.4890 0.4890 0.1326 0.3882 0.3755 0.1663 0.1685 0.1700 0.1887 0.3417 0.3417 0.2164 0.3141 0.3051 0.2941 0.2824 0.2745 0.2542 0.2498 0.2459 0.2423 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78656800 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404302.37221479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94716863 PAW double counting = 61685.09572998 -60063.52061235 entropy T*S EENTRO = -0.00132955 eigenvalues EBANDS = -2567.73227807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92040635 eV energy without entropy = -415.91907680 energy(sigma->0) = -415.91996316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6853 total energy-change (2. order) :-0.7685020E-03 (-0.1387494E-05) number of electron 674.0000010 magnetization -0.0069850 augmentation part 200.1940538 magnetization -0.0070194 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002187 electrons x Angstroem Tr[quadrupol] -14448.802650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.057443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14933E-02 rms(broyden)= 0.14928E-02 rms(prec ) = 0.18206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 14.5422 12.0944 2.7996 2.7996 2.2137 2.2137 2.1514 1.7706 1.2864 1.2864 1.0713 1.0713 0.8117 0.8117 0.6949 0.6949 0.5480 0.5480 0.6525 0.6525 0.5345 0.4808 0.4144 0.1321 0.3775 0.3638 0.3392 0.3392 0.1663 0.1685 0.1700 0.1886 0.2190 0.3084 0.2957 0.2936 0.2799 0.2733 0.2347 0.2505 0.2505 0.2409 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70973588 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.03941555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94879895 PAW double counting = 61684.65287406 -60063.07939165 entropy T*S EENTRO = -0.00131951 eigenvalues EBANDS = -2566.98901884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92117485 eV energy without entropy = -415.91985534 energy(sigma->0) = -415.92073501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6486 total energy-change (2. order) :-0.3660130E-03 (-0.5409659E-06) number of electron 674.0000010 magnetization -0.0012271 augmentation part 200.1941450 magnetization 0.0009117 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.001129 electrons x Angstroem Tr[quadrupol] -14448.807086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.022920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10185E-02 rms(broyden)= 0.10179E-02 rms(prec ) = 0.11358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 14.4979 12.1487 3.1101 2.1944 2.1944 2.7209 2.1531 1.8327 1.2983 1.2983 1.0501 1.0501 0.9787 0.8274 0.8274 0.6928 0.6928 0.5606 0.5606 0.5891 0.5891 0.4885 0.4885 0.1254 0.3888 0.3888 0.3669 0.1663 0.1680 0.1701 0.1887 0.3436 0.3335 0.2162 0.3089 0.2952 0.2906 0.2793 0.2722 0.2528 0.2488 0.2388 0.2410 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67521239 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.28526903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94935321 PAW double counting = 61684.48199427 -60062.90882746 entropy T*S EENTRO = -0.00131000 eigenvalues EBANDS = -2566.70925605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92154086 eV energy without entropy = -415.92023086 energy(sigma->0) = -415.92110419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5218 total energy-change (2. order) :-0.2077683E-03 (-0.2670276E-06) number of electron 674.0000010 magnetization -0.0042901 augmentation part 200.1940107 magnetization -0.0035996 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.000372 electrons x Angstroem Tr[quadrupol] -14448.810118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67470E-03 rms(broyden)= 0.67385E-03 rms(prec ) = 0.81073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 10.1941 8.7281 3.1723 2.2575 2.2575 2.7477 2.2011 1.2849 1.2849 1.0127 1.0127 0.7531 0.7531 0.8425 0.8425 0.5478 0.5478 0.6910 0.5518 0.5518 0.4772 0.3834 0.1441 0.1899 0.1702 0.1664 0.1674 0.3607 0.3490 0.3241 0.3145 0.3104 0.2838 0.2838 0.2741 0.2582 0.2399 0.2423 0.2453 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65762989 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.52107614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95038126 PAW double counting = 61684.41716787 -60062.84343489 entropy T*S EENTRO = -0.00130763 eigenvalues EBANDS = -2566.45767080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92174863 eV energy without entropy = -415.92044100 energy(sigma->0) = -415.92131275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5870 total energy-change (2. order) :-0.1027861E-03 (-0.2615541E-06) number of electron 674.0000010 magnetization 0.0031021 augmentation part 200.1940555 magnetization 0.0046087 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.001644 electrons x Angstroem Tr[quadrupol] -14448.810067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.082432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13341E-02 rms(broyden)= 0.13336E-02 rms(prec ) = 0.19418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 10.1746 8.6910 3.1174 3.1174 2.1814 2.1814 2.1940 1.3033 1.3033 1.2113 1.0865 1.0865 0.7367 0.7367 0.7990 0.7990 0.5522 0.5522 0.6016 0.5504 0.5504 0.1035 0.4109 0.1889 0.1700 0.1662 0.1674 0.3732 0.3620 0.3399 0.2261 0.3210 0.3101 0.2421 0.2444 0.2482 0.2580 0.2662 0.2788 0.2788 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56986086 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.76932687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95119306 PAW double counting = 61684.34853090 -60062.77504090 entropy T*S EENTRO = -0.00131420 eigenvalues EBANDS = -2566.12231608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92185142 eV energy without entropy = -415.92053722 energy(sigma->0) = -415.92141335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4231 total energy-change (2. order) :-0.1235949E-03 (-0.1377806E-06) number of electron 674.0000010 magnetization -0.0000971 augmentation part 200.1939730 magnetization -0.0002511 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.002891 electrons x Angstroem Tr[quadrupol] -14448.810281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.188111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11693E-02 rms(broyden)= 0.11688E-02 rms(prec ) = 0.16870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 10.2101 8.6363 3.9688 2.7669 2.2542 2.2542 2.2012 1.3773 1.1729 1.1729 1.0917 1.0917 0.8436 0.8436 0.7244 0.7244 0.5666 0.5666 0.6608 0.5910 0.5352 0.5352 0.1050 0.4004 0.3711 0.3711 0.1898 0.1700 0.1662 0.1674 0.3337 0.3237 0.3103 0.2235 0.2959 0.2577 0.2577 0.2425 0.2445 0.2483 0.2795 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46418115 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404303.94400016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95183119 PAW double counting = 61684.36406294 -60062.79135843 entropy T*S EENTRO = -0.00131456 eigenvalues EBANDS = -2565.84193897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92197501 eV energy without entropy = -415.92066045 energy(sigma->0) = -415.92153682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.8305599E-04 (-0.6532685E-07) number of electron 674.0000010 magnetization -0.0030698 augmentation part 200.1939099 magnetization -0.0026461 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.003219 electrons x Angstroem Tr[quadrupol] -14448.812042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.228640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53280E-03 rms(broyden)= 0.53171E-03 rms(prec ) = 0.72632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 10.2869 8.0959 4.1083 2.4642 2.4642 2.7617 2.1962 1.7899 1.1647 1.1647 1.0541 1.0541 0.9067 0.8708 0.7203 0.7203 0.7489 0.5689 0.5689 0.6601 0.5425 0.5425 0.0780 0.4379 0.3688 0.3688 0.3691 0.1898 0.1661 0.1674 0.1700 0.2177 0.3281 0.3240 0.3103 0.2960 0.2794 0.2742 0.2606 0.2493 0.2478 0.2413 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42365236 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404304.06152441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95227316 PAW double counting = 61684.26184732 -60062.68890279 entropy T*S EENTRO = -0.00131244 eigenvalues EBANDS = -2565.68465308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92205807 eV energy without entropy = -415.92074562 energy(sigma->0) = -415.92162058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4946 total energy-change (2. order) :-0.7854555E-04 (-0.1745150E-06) number of electron 674.0000010 magnetization -0.0042139 augmentation part 200.1938936 magnetization -0.0031089 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002752 electrons x Angstroem Tr[quadrupol] -14448.813265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.195454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94573E-03 rms(broyden)= 0.94505E-03 rms(prec ) = 0.13370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 10.7884 7.8323 4.1129 2.5100 2.5100 2.7256 2.1979 1.7998 1.2208 1.2208 1.0972 1.0972 0.7416 0.7416 0.8577 0.8577 0.5641 0.5641 0.7465 0.7254 0.5591 0.5591 0.0482 0.5182 0.4073 0.3724 0.3724 0.1661 0.1700 0.1673 0.1905 0.2006 0.3314 0.3243 0.3103 0.2959 0.2824 0.2781 0.2715 0.2355 0.2413 0.2496 0.2496 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45683789 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404304.14106712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95258338 PAW double counting = 61684.25656257 -60062.68357009 entropy T*S EENTRO = -0.00130509 eigenvalues EBANDS = -2565.63873997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92213661 eV energy without entropy = -415.92083152 energy(sigma->0) = -415.92170158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.3207275E-04 (-0.1032217E-07) number of electron 674.0000010 magnetization -0.0024571 augmentation part 200.1938806 magnetization -0.0011070 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002717 electrons x Angstroem Tr[quadrupol] -14448.812214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.192957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73511E-03 rms(broyden)= 0.73434E-03 rms(prec ) = 0.10398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 10.8781 3.1049 3.1049 2.3285 2.3285 2.1944 1.9144 1.9144 1.2153 1.2153 1.1255 0.7105 0.7105 0.8433 0.7386 0.7386 0.5620 0.5620 0.5768 0.5768 0.5623 0.0564 0.4851 0.4065 0.3707 0.1699 0.1660 0.1672 0.3333 0.3333 0.2038 0.3104 0.2949 0.2258 0.2808 0.2756 0.2689 0.2504 0.2443 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45933573 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404304.14316642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95259734 PAW double counting = 61684.27832998 -60062.70536695 entropy T*S EENTRO = -0.00130571 eigenvalues EBANDS = -2565.63915447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92216868 eV energy without entropy = -415.92086298 energy(sigma->0) = -415.92173345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2210 total energy-change (2. order) : 0.8567557E-05 (-0.9250331E-09) number of electron 674.0000010 magnetization -0.0024571 augmentation part 200.1938806 magnetization -0.0011070 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002675 electrons x Angstroem Tr[quadrupol] -14448.809859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.189969 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46232335 Ewald energy TEWEN = 354421.92592850 -Hartree energ DENC = -404304.09495613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95238529 PAW double counting = 61684.35006686 -60062.77752895 entropy T*S EENTRO = -0.00130573 eigenvalues EBANDS = -2565.68970661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92216012 eV energy without entropy = -415.92085439 energy(sigma->0) = -415.92172487 -------------------------------------------------------------------------------------------------------- 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 -73.9009 2 -73.8891 3 -73.9014 4 -73.8942 5 -73.8998 6 -73.8918 7 -73.8963 8 -73.8963 9 -73.9034 10 -73.8941 11 -73.9007 12 -73.8964 13 -73.8982 14 -73.9004 15 -73.8982 16 -73.8956 17 -74.4212 18 -74.4213 19 -74.4124 20 -74.4159 21 -74.4090 22 -74.4183 23 -74.4084 24 -74.4228 25 -74.4169 26 -74.4148 27 -74.4142 28 -74.4185 29 -74.4210 30 -74.4254 31 -74.4137 32 -74.4269 33 -74.4405 34 -74.4184 35 -74.4463 36 -74.4272 37 -74.4117 38 -74.4120 39 -74.4146 40 -74.4267 41 -74.4116 42 -74.4111 43 -74.4135 44 -74.4092 45 -74.4042 46 -74.4168 47 -74.4524 48 -74.4085 49 -73.9256 50 -73.8926 51 -73.9352 52 -73.8833 53 -73.9616 54 -73.8907 55 -73.9101 56 -73.9198 57 -73.9024 58 -73.9008 59 -73.9198 60 -73.8775 61 -73.9264 62 -73.9102 63 -73.9058 64 -73.9224 65 -38.9572 66 -40.6356 67 -39.9903 68 -40.2284 69 -77.5848 70 -76.5672 71 -76.0390 72 -76.1647 73 -94.9127 E-fermi : -0.2495 XC(G=0): -5.1255 alpha+bet : -5.3841 Fermi energy: -0.2494581552 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6313 1.00000 2 -21.3996 1.00000 3 -21.0662 1.00000 4 -20.3222 1.00000 5 -11.0618 1.00000 6 -10.0095 1.00000 7 -9.8462 1.00000 8 -8.9146 1.00000 9 -8.4908 1.00000 10 -8.0188 1.00000 11 -8.0150 1.00000 12 -8.0133 1.00000 13 -8.0077 1.00000 14 -8.0057 1.00000 15 -8.0027 1.00000 16 -7.4037 1.00000 17 -7.3276 1.00000 18 -7.2022 1.00000 19 -7.0832 1.00000 20 -7.0812 1.00000 21 -7.0735 1.00000 22 -6.9537 1.00000 23 -6.9438 1.00000 24 -6.9369 1.00000 25 -6.9337 1.00000 26 -6.9313 1.00000 27 -6.9250 1.00000 28 -6.9181 1.00000 29 -6.9150 1.00000 30 -6.9045 1.00000 31 -6.8273 1.00000 32 -6.5758 1.00000 33 -6.4784 1.00000 34 -6.4760 1.00000 35 -6.4737 1.00000 36 -6.2202 1.00000 37 -6.1822 1.00000 38 -6.1770 1.00000 39 -6.1747 1.00000 40 -6.1731 1.00000 41 -6.1682 1.00000 42 -6.1665 1.00000 43 -6.1647 1.00000 44 -6.1645 1.00000 45 -6.1629 1.00000 46 -6.1602 1.00000 47 -6.1593 1.00000 48 -6.1573 1.00000 49 -6.1543 1.00000 50 -6.1534 1.00000 51 -6.0813 1.00000 52 -6.0721 1.00000 53 -6.0658 1.00000 54 -6.0342 1.00000 55 -6.0113 1.00000 56 -6.0075 1.00000 57 -6.0045 1.00000 58 -6.0038 1.00000 59 -6.0008 1.00000 60 -5.9299 1.00000 61 -5.8570 1.00000 62 -5.8130 1.00000 63 -5.8116 1.00000 64 -5.8093 1.00000 65 -5.8058 1.00000 66 -5.8008 1.00000 67 -5.6886 1.00000 68 -5.6870 1.00000 69 -5.6858 1.00000 70 -5.6834 1.00000 71 -5.6795 1.00000 72 -5.6788 1.00000 73 -5.4553 1.00000 74 -5.3413 1.00000 75 -5.3384 1.00000 76 -5.3359 1.00000 77 -5.3343 1.00000 78 -5.3323 1.00000 79 -5.3159 1.00000 80 -5.2480 1.00000 81 -5.2408 1.00000 82 -5.2179 1.00000 83 -5.1932 1.00000 84 -5.1777 1.00000 85 -5.1740 1.00000 86 -5.1706 1.00000 87 -5.1656 1.00000 88 -5.1535 1.00000 89 -5.1384 1.00000 90 -5.1356 1.00000 91 -5.1338 1.00000 92 -5.1319 1.00000 93 -5.1283 1.00000 94 -5.1160 1.00000 95 -4.7461 1.00000 96 -4.7383 1.00000 97 -4.7298 1.00000 98 -4.7211 1.00000 99 -4.7188 1.00000 100 -4.7155 1.00000 101 -4.6796 1.00000 102 -4.6735 1.00000 103 -4.6697 1.00000 104 -4.6684 1.00000 105 -4.6661 1.00000 106 -4.6641 1.00000 107 -4.6612 1.00000 108 -4.6587 1.00000 109 -4.6579 1.00000 110 -4.6557 1.00000 111 -4.6490 1.00000 112 -4.6392 1.00000 113 -4.5409 1.00000 114 -4.5310 1.00000 115 -4.5297 1.00000 116 -4.5273 1.00000 117 -4.5269 1.00000 118 -4.5226 1.00000 119 -4.3090 1.00000 120 -4.2940 1.00000 121 -4.2499 1.00000 122 -4.2420 1.00000 123 -4.2390 1.00000 124 -4.2310 1.00000 125 -4.2280 1.00000 126 -4.2251 1.00000 127 -4.2236 1.00000 128 -4.1568 1.00000 129 -4.1537 1.00000 130 -4.1493 1.00000 131 -4.1137 1.00000 132 -4.0925 1.00000 133 -4.0897 1.00000 134 -4.0839 1.00000 135 -4.0796 1.00000 136 -4.0762 1.00000 137 -4.0731 1.00000 138 -4.0582 1.00000 139 -3.9593 1.00000 140 -3.9398 1.00000 141 -3.9353 1.00000 142 -3.9293 1.00000 143 -3.9273 1.00000 144 -3.9198 1.00000 145 -3.9155 1.00000 146 -3.9143 1.00000 147 -3.8972 1.00000 148 -3.8081 1.00000 149 -3.8020 1.00000 150 -3.7973 1.00000 151 -3.7065 1.00000 152 -3.7028 1.00000 153 -3.7008 1.00000 154 -3.6972 1.00000 155 -3.6905 1.00000 156 -3.6804 1.00000 157 -3.6115 1.00000 158 -3.6076 1.00000 159 -3.6017 1.00000 160 -3.4535 1.00000 161 -3.4484 1.00000 162 -3.4479 1.00000 163 -3.4447 1.00000 164 -3.4404 1.00000 165 -3.4368 1.00000 166 -3.3623 1.00000 167 -3.3478 1.00000 168 -3.3453 1.00000 169 -3.3374 1.00000 170 -3.3340 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.943E+01 -.838E+01 0.442E-03 0.798E-03 -.200E-02 ----------------------------------------------------------------------------------------------- -.735E+02 -.591E+02 0.437E+01 -.227E-12 0.284E-13 0.205E-11 0.735E+02 0.591E+02 -.487E+01 -.186E-03 0.318E-02 0.496E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00336 6.36653 0.02674 -0.002011 -0.001151 0.004261 9.61855 8.76595 0.02119 0.002181 0.003034 0.001080 8.23385 6.36652 0.02995 0.002881 0.004466 -0.000375 6.84703 8.76669 0.02742 -0.002154 -0.000368 0.009957 12.39063 3.96436 0.02990 -0.004262 0.005905 0.002884 11.00541 1.56427 0.03071 0.002425 -0.001981 0.024280 9.61899 3.96586 0.02691 -0.000251 0.001105 0.014473 2.68909 1.56604 0.02635 0.008161 0.001031 0.005422 15.16255 8.76646 0.03304 -0.001634 0.002061 0.008496 13.77478 6.36618 0.02795 -0.003993 0.003902 -0.007444 12.38929 8.76610 0.02725 0.000014 0.002253 0.000781 5.46165 6.36584 0.02972 0.002451 0.003984 -0.006853 8.23278 1.56409 0.02878 0.000137 0.002296 0.015215 6.84752 3.96503 0.03085 0.005860 -0.002091 -0.000710 5.46041 1.56438 0.02951 -0.002183 -0.002902 0.000918 4.07490 3.96452 0.02870 -0.000584 -0.001087 -0.004649 12.38932 7.16293 2.32272 -0.001830 0.000609 -0.016681 11.00365 4.76236 2.32428 -0.005402 -0.005088 -0.007023 9.61878 7.16466 2.32551 0.007659 -0.006001 -0.017329 13.77822 4.76226 2.32460 -0.011745 -0.001668 -0.033816 11.00379 9.56357 2.32351 0.008831 -0.000924 -0.006789 4.07831 2.36522 2.32851 0.009830 -0.008135 -0.009394 8.23466 9.56536 2.31812 0.006126 -0.006019 -0.006335 12.39697 2.36515 2.33025 -0.016345 -0.011083 -0.016620 8.23139 4.76401 2.32718 0.017731 -0.021681 -0.016861 6.84689 7.16145 2.32671 0.003604 0.001717 -0.030167 5.46082 4.76216 2.32528 0.004771 -0.007780 -0.050188 15.16254 7.15999 2.32486 -0.004347 0.008732 -0.029088 9.61965 2.36300 2.32556 -0.004580 -0.003764 0.004714 13.77529 9.56471 2.32708 0.000318 0.004639 -0.005256 6.84426 2.36372 2.32746 0.023912 -0.008863 -0.003701 16.54925 9.55878 2.33141 -0.005922 0.014144 -0.004301 5.46553 3.15852 4.58767 -0.013986 -0.020237 -0.072619 4.07284 5.55839 4.57020 -0.005328 -0.004440 -0.065479 2.69250 3.15729 4.59059 -0.028963 -0.010958 -0.051666 12.38386 5.55469 4.57532 -0.002207 0.000891 -0.022620 6.85160 0.76119 4.58725 -0.015693 -0.008508 -0.015266 11.00422 7.95795 4.58029 0.003861 0.000883 -0.012127 4.07577 0.75580 4.57960 -0.000761 0.001074 -0.007182 13.77616 7.96471 4.57586 0.000233 0.004133 -0.019183 9.61783 5.55112 4.58803 0.026526 -0.000921 -0.063253 8.23932 3.15333 4.58576 0.024702 -0.019246 -0.038174 6.85332 5.55449 4.57944 -0.007982 0.014993 -0.110985 11.00250 3.15656 4.58551 0.019549 -0.024688 -0.030468 8.23277 7.96160 4.57685 0.003501 0.049787 -0.067619 1.30129 0.75877 4.57956 0.011348 -0.004183 0.004032 5.46216 7.95770 4.58738 -0.003495 0.028526 -0.046523 9.61670 0.76077 4.58807 0.016205 -0.010879 -0.007604 6.85626 3.93217 6.85633 -0.051248 0.025458 -0.190982 5.45928 1.54052 6.87699 -0.005949 -0.009862 0.051881 4.05842 3.94736 6.85529 -0.030841 -0.013694 -0.030213 8.23609 1.55003 6.90930 -0.002069 -0.029165 -0.086498 5.46892 6.36343 6.83501 -0.015147 0.027595 -0.048192 15.15583 8.75992 6.88185 0.008645 -0.010268 0.036700 13.75353 6.36452 6.84341 -0.000979 0.003675 0.004535 12.38685 8.75657 6.87596 -0.004997 -0.003528 0.040658 2.68527 1.54238 6.87676 -0.006131 0.009817 0.031564 12.37815 3.95027 6.87838 0.011883 0.006723 0.032160 11.00307 1.54976 6.87830 0.003726 -0.003878 0.056294 9.62434 3.94205 6.90435 0.076013 0.015784 -0.196910 9.61877 8.74990 6.87722 0.019912 0.045304 0.030639 8.25090 6.36947 6.86450 0.031528 0.080632 -0.143692 6.85313 8.75741 6.87906 -0.014195 0.025305 0.037966 10.99878 6.34810 6.87988 0.021676 0.016372 0.040274 8.24846 3.70068 9.53556 -0.411670 1.179048 0.761541 8.20266 5.51679 8.95587 0.081016 -0.141841 -0.504885 5.55428 4.75627 9.46945 -0.003443 0.040379 0.098359 4.76058 6.09823 9.42253 -0.142477 -0.264238 0.029933 7.63066 4.77931 9.31660 0.294973 -0.334879 -0.243776 4.71638 5.15369 9.15469 -0.091218 0.285253 0.335558 8.48090 3.42098 10.86652 0.580488 -0.813846 -0.133465 6.38741 4.54228 11.54613 -0.912880 0.002268 0.582570 7.77713 4.71526 11.22239 0.496231 -0.103934 0.215811 ----------------------------------------------------------------------------------- total drift: -0.000178 -0.000162 -0.002573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6890583923 eV energy without entropy= -453.6877526668 energy(sigma->0) = -453.68862315 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.197 7.835 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.194 7.836 34 0.367 0.275 7.200 7.842 35 0.366 0.275 7.193 7.835 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.838 41 0.366 0.273 7.199 7.838 42 0.365 0.274 7.198 7.837 43 0.367 0.275 7.200 7.842 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.276 7.193 7.835 48 0.365 0.273 7.199 7.837 49 0.368 0.216 7.222 7.807 50 0.375 0.214 7.205 7.795 51 0.362 0.212 7.212 7.787 52 0.375 0.214 7.205 7.794 53 0.367 0.218 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.213 7.804 61 0.377 0.217 7.201 7.794 62 0.383 0.224 7.221 7.827 63 0.375 0.216 7.204 7.795 64 0.376 0.217 7.201 7.795 65 0.879 0.574 0.271 1.724 66 1.139 0.644 0.337 2.120 67 1.164 0.646 0.353 2.163 68 1.165 0.619 0.345 2.130 69 0.153 0.630 0.000 0.782 70 0.148 0.639 0.000 0.786 71 0.153 0.629 0.000 0.781 72 0.154 0.628 0.000 0.782 73 0.522 0.686 0.107 1.315 -------------------------------------------------- tot 29.16 21.32 462.29 512.77 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): 5701.850 User time (sec): 4686.768 System time (sec): 1015.081 Elapsed time (sec): 5712.220 Maximum memory used (kb): 200796. Average memory used (kb): N/A Minor page faults: 585550 Major page faults: 5 Voluntary context switches: 3380