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 15:05:09 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 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 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.81 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81 32 2.81 7 0.661 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 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 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 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- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 4 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 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 28 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 37 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 39 2.77 27 2.77 24 2.77 35 2.77 33 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 46 2.77 45 2.77 24 2.77 19 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 35 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 27 2.77 28 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 20 2.77 31 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.77 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 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 37 2.77 27 2.77 42 2.77 34 2.77 39 2.78 49 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 33 2.77 39 2.77 36 2.77 46 2.78 20 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 48 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.80 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 25 2.77 42 2.77 43 2.77 44 2.77 36 2.77 18 2.77 19 2.78 38 2.78 45 2.78 62 2.79 64 2.79 60 2.82 42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 27 2.77 41 2.77 33 2.77 53 2.77 26 2.77 42 2.77 45 2.77 47 2.77 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 24 2.77 41 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 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77 43 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 29 2.77 46 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 43 2.80 51 2.80 53 2.80 50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 50 2.78 33 2.78 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.77 62 2.78 34 2.78 51 2.80 55 2.80 49 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 59 2.77 61 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 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 60 2.76 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 0.662 0.411 0.238- 58 2.76 49 2.76 52 2.76 59 2.76 64 2.77 62 2.78 44 2.81 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.80 62 0.413 0.663 0.237- 66 2.27 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80 45 2.80 43 2.80 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.80 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.559 0.374 0.325- 69 1.40 71 1.47 66 1.98 66 0.451 0.574 0.309- 69 0.99 65 1.98 62 2.27 67 0.253 0.495 0.326- 70 0.98 68 1.55 68 0.113 0.634 0.324- 70 0.98 67 1.55 53 2.68 69 0.434 0.502 0.322- 66 0.99 65 1.40 70 0.157 0.536 0.315- 68 0.98 67 0.98 71 0.591 0.360 0.375- 65 1.47 72 0.332 0.479 0.396- 73 0.455 0.491 0.388- 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) 0.660989670 0.663077160 0.000941220 0.411097660 0.912965740 0.000780090 0.411149580 0.663033930 0.001043980 0.161086530 0.913063560 0.000943500 0.911179230 0.412873980 0.001032260 0.911162450 0.162950660 0.001022060 0.661123660 0.413015250 0.000930260 0.160990570 0.163080740 0.000927910 0.911110110 0.913035450 0.001120300 0.910981520 0.663023680 0.000991080 0.661017840 0.912977600 0.000959550 0.161124040 0.662987500 0.001039280 0.661164030 0.162891300 0.000985500 0.411146300 0.412965800 0.001065290 0.411092610 0.162960820 0.001031840 0.161106300 0.412925920 0.001003130 0.744490040 0.746033060 0.079991590 0.744550360 0.496077520 0.080007960 0.494473950 0.746244620 0.080096960 0.994835170 0.496053690 0.080101480 0.494442540 0.996074250 0.080010610 0.244603300 0.246418970 0.080176420 0.244625290 0.996274260 0.079830120 0.994988800 0.246434870 0.080247880 0.494227520 0.496300630 0.080121110 0.244595260 0.745890270 0.080142050 0.244468660 0.496080570 0.080160710 0.994836090 0.745659800 0.080101430 0.744611470 0.246141750 0.080036190 0.744459420 0.996142160 0.080106710 0.494107100 0.246274100 0.080131460 0.994932300 0.995544910 0.080246840 0.328387960 0.329091450 0.157958160 0.077979280 0.578944060 0.157434190 0.078590090 0.328963900 0.158060360 0.827829110 0.578562270 0.157506450 0.578399700 0.079270880 0.157827540 0.578133590 0.828823960 0.157638880 0.328258110 0.078723780 0.157601790 0.827880180 0.829433350 0.157506970 0.578377110 0.578217430 0.157898850 0.578747390 0.328580890 0.157759890 0.328779940 0.578498610 0.157769520 0.827987180 0.328840610 0.157805030 0.327993880 0.829142500 0.157554620 0.077825180 0.079049840 0.157586340 0.078369250 0.828615170 0.157928230 0.827766170 0.079254710 0.157860750 0.414143300 0.409440450 0.236350430 0.412241900 0.160443610 0.236576030 0.160618510 0.411169330 0.236147000 0.662062230 0.161622870 0.237829910 0.161888060 0.662844320 0.235467590 0.910861050 0.912337330 0.236746640 0.909168120 0.662801550 0.235592210 0.661351810 0.911871180 0.236584020 0.161935820 0.160574700 0.236602060 0.910874860 0.411384000 0.236653550 0.911816940 0.161377900 0.236646520 0.662440290 0.410658480 0.237762260 0.411988920 0.911131160 0.236643670 0.412667160 0.662612440 0.236689890 0.162168710 0.911987590 0.236662040 0.661520280 0.661212610 0.236714070 0.558905150 0.373791470 0.324896910 0.450961100 0.574093440 0.308932640 0.253396090 0.495063500 0.325662560 0.113470480 0.633897200 0.324039190 0.434273980 0.501503280 0.322414240 0.157154350 0.536489240 0.314684470 0.590895440 0.359584330 0.374524180 0.331940830 0.479461180 0.395618550 0.455345320 0.491478330 0.388316380 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) 0.66098967 0.66307716 0.00094122 0.41109766 0.91296574 0.00078009 0.41114958 0.66303393 0.00104398 0.16108653 0.91306356 0.00094350 0.91117923 0.41287398 0.00103226 0.91116245 0.16295066 0.00102206 0.66112366 0.41301525 0.00093026 0.16099057 0.16308074 0.00092791 0.91111011 0.91303545 0.00112030 0.91098152 0.66302368 0.00099108 0.66101784 0.91297760 0.00095955 0.16112404 0.66298750 0.00103928 0.66116403 0.16289130 0.00098550 0.41114630 0.41296580 0.00106529 0.41109261 0.16296082 0.00103184 0.16110630 0.41292592 0.00100313 0.74449004 0.74603306 0.07999159 0.74455036 0.49607752 0.08000796 0.49447395 0.74624462 0.08009696 0.99483517 0.49605369 0.08010148 0.49444254 0.99607425 0.08001061 0.24460330 0.24641897 0.08017642 0.24462529 0.99627426 0.07983012 0.99498880 0.24643487 0.08024788 0.49422752 0.49630063 0.08012111 0.24459526 0.74589027 0.08014205 0.24446866 0.49608057 0.08016071 0.99483609 0.74565980 0.08010143 0.74461147 0.24614175 0.08003619 0.74445942 0.99614216 0.08010671 0.49410710 0.24627410 0.08013146 0.99493230 0.99554491 0.08024684 0.32838796 0.32909145 0.15795816 0.07797928 0.57894406 0.15743419 0.07859009 0.32896390 0.15806036 0.82782911 0.57856227 0.15750645 0.57839970 0.07927088 0.15782754 0.57813359 0.82882396 0.15763888 0.32825811 0.07872378 0.15760179 0.82788018 0.82943335 0.15750697 0.57837711 0.57821743 0.15789885 0.57874739 0.32858089 0.15775989 0.32877994 0.57849861 0.15776952 0.82798718 0.32884061 0.15780503 0.32799388 0.82914250 0.15755462 0.07782518 0.07904984 0.15758634 0.07836925 0.82861517 0.15792823 0.82776617 0.07925471 0.15786075 0.41414330 0.40944045 0.23635043 0.41224190 0.16044361 0.23657603 0.16061851 0.41116933 0.23614700 0.66206223 0.16162287 0.23782991 0.16188806 0.66284432 0.23546759 0.91086105 0.91233733 0.23674664 0.90916812 0.66280155 0.23559221 0.66135181 0.91187118 0.23658402 0.16193582 0.16057470 0.23660206 0.91087486 0.41138400 0.23665355 0.91181694 0.16137790 0.23664652 0.66244029 0.41065848 0.23776226 0.41198892 0.91113116 0.23664367 0.41266716 0.66261244 0.23668989 0.16216871 0.91198759 0.23666204 0.66152028 0.66121261 0.23671407 0.55890515 0.37379147 0.32489691 0.45096110 0.57409344 0.30893264 0.25339609 0.49506350 0.32566256 0.11347048 0.63389720 0.32403919 0.43427398 0.50150328 0.32241424 0.15715435 0.53648924 0.31468447 0.59089544 0.35958433 0.37452418 0.33194083 0.47946118 0.39561855 0.45534532 0.49147833 0.38831638 position of ions in cartesian coordinates (Angst): 11.00406035 6.36655951 0.02734471 9.61877751 8.76587382 0.02266350 8.23386884 6.36614444 0.03033014 6.84747160 8.76681304 0.02741095 12.39089813 3.96422456 0.02998964 11.00527485 1.56457670 0.02969331 9.61934038 3.96558097 0.02702630 2.68891601 1.56582567 0.02695802 15.16275152 8.76654314 0.03254742 13.77539830 6.36604602 0.02879326 12.38968307 8.76598770 0.02787724 5.46160353 6.36569864 0.03019359 8.23323854 1.56400675 0.02863115 6.84759249 3.96510618 0.03094924 5.46110732 1.56467425 0.02997744 4.07520317 3.96472327 0.02914335 12.38968235 7.16306361 2.32394861 11.00473526 4.76310639 2.32442420 9.61895196 7.16509491 2.32700987 13.77948559 4.76287758 2.32714118 11.00352159 9.56384321 2.32450119 4.07790316 2.36600072 2.32931837 8.23493169 9.56576361 2.31925752 12.39743961 2.36615338 2.33139446 8.23066799 4.76524858 2.32771148 6.84660782 7.16169261 2.32831984 5.46039682 4.76313567 2.32886196 15.16317459 7.15947974 2.32713973 9.61990653 2.36333898 2.32524435 13.77580997 9.56449525 2.32729313 6.84332353 2.36460975 2.32801218 16.54946669 9.55876073 2.33136424 5.46510592 3.15978355 4.58906551 4.07389542 5.55875249 4.57384292 2.69491508 3.15855887 4.59203467 12.38528838 5.55508672 4.57594225 6.85209321 0.76112224 4.58527069 11.00425232 7.95798345 4.57978966 4.07576582 0.75586924 4.57871211 13.77654569 7.96383453 4.57595736 9.61772763 5.55177572 4.58734242 8.23798540 3.15488139 4.58330529 6.85202770 5.55447548 4.58358507 11.00272154 3.15737510 4.58461672 8.23274441 7.96104193 4.57734170 1.30104869 0.75899992 4.57826325 5.46225810 7.95597875 4.58819598 9.61670446 0.76096699 4.58623552 6.86127733 3.93125740 6.86655003 5.45989535 1.54050517 6.87310425 4.06005752 3.94785731 6.86063989 8.23616531 1.55182788 6.90953249 5.46928043 6.36432389 6.84090139 15.15612022 8.75984012 6.87806088 13.75406195 6.36391323 6.84452191 12.38725238 8.75536436 6.87333638 2.68550379 1.54176383 6.87386048 12.37926398 3.94991847 6.87535639 11.00381260 1.54947579 6.87515215 9.62087309 3.94295236 6.90756709 9.61848892 8.74825903 6.87506936 8.24835759 6.36209749 6.87641216 6.85350504 8.75648208 6.87560305 10.99960713 6.34865697 6.87711465 8.26861904 3.58897242 9.43903883 8.18221805 5.51217908 8.97523828 5.55373626 4.75337024 9.46128281 4.77201271 6.08638707 9.41411999 7.59480977 4.81520202 9.36691128 4.71635529 5.15112099 9.14234282 8.54453560 3.45256205 10.88083071 6.33806320 4.60356399 11.49367304 7.77285279 4.71894709 11.28152739 -------------------------------------------------------------------------------------------------------- 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 4621 (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) : 0.4228595E+04 (-0.2538370E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.541189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010811 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310318 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404825.93004662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85788756 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00073802 eigenvalues EBANDS = 2480.22966940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.59537824 eV energy without entropy = 4228.59464022 energy(sigma->0) = 4228.59513223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4331121E+04 (-0.3928912E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.541189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010811 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310318 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404825.93004662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85788756 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00313476 eigenvalues EBANDS = -1850.89331133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.52520576 eV energy without entropy = -102.52834051 energy(sigma->0) = -102.52625067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3225511E+03 (-0.3020125E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.541189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010811 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310318 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404825.93004662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85788756 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087929 eigenvalues EBANDS = -2173.44210967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.07625956 eV energy without entropy = -425.07713885 energy(sigma->0) = -425.07655266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8571428E+01 (-0.8441944E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.541189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010811 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310318 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404825.93004662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85788756 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088150 eigenvalues EBANDS = -2182.02353947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.64768716 eV energy without entropy = -433.65856865 energy(sigma->0) = -433.65131432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2980766E+00 (-0.2971334E+00) number of electron 674.0000010 magnetization 69.8693850 augmentation part 188.3355866 magnetization 53.6730014 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.541189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98897E+01 rms(broyden)= 0.98893E+01 rms(prec ) = 0.99648E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310318 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404825.93004662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85788756 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01100877 eigenvalues EBANDS = -2182.32174333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.94576374 eV energy without entropy = -433.95677251 energy(sigma->0) = -433.94943333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.4798320E+02 (-0.1089523E+02) number of electron 674.0000010 magnetization 67.2181875 augmentation part 199.4431481 magnetization 50.0230806 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.736702 electrons x Angstroem Tr[quadrupol] -14434.570133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015878 eV added-field ion interaction 1.742984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72372E+01 rms(broyden)= 0.72366E+01 rms(prec ) = 0.77568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37939856 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -403998.28424053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25425203 PAW double counting = 52008.05296788 -50299.84514688 entropy T*S EENTRO = 0.00738044 eigenvalues EBANDS = -2878.44927442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.96255994 eV energy without entropy = -385.96994038 energy(sigma->0) = -385.96502009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.3956592E+03 (-0.4180195E+02) number of electron 674.0000009 magnetization 65.7683068 augmentation part 181.8979662 magnetization 47.6339423 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.365906 electrons x Angstroem Tr[quadrupol] -14453.998425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.185575 eV added-field ion interaction -110.029014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15553E+02 rms(broyden)= 0.15552E+02 rms(prec ) = 0.20394E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5793 1.0318 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1242.43770372 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404814.66462232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.55190074 PAW double counting = 55803.40176015 -54127.26522061 entropy T*S EENTRO = -0.00721445 eigenvalues EBANDS = -2302.99821036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -781.62180012 eV energy without entropy = -781.61458567 energy(sigma->0) = -781.61939530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) : 0.2945524E+03 (-0.9161973E+01) number of electron 674.0000010 magnetization 62.8366605 augmentation part 195.5965117 magnetization 50.7854947 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.294797 electrons x Angstroem Tr[quadrupol] -14451.772818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049047 eV added-field ion interaction 33.969024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88079E+01 rms(broyden)= 0.88076E+01 rms(prec ) = 0.98833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6226 1.3790 0.3316 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.57226946 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404611.02930125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.26584357 PAW double counting = 57717.44865843 -56064.18320887 entropy T*S EENTRO = -0.00293164 eigenvalues EBANDS = -2334.06285736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -487.06942466 eV energy without entropy = -487.06649302 energy(sigma->0) = -487.06844745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.5269551E+02 (-0.7074989E+01) number of electron 674.0000010 magnetization 60.4551717 augmentation part 199.2900089 magnetization 50.3286676 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.207393 electrons x Angstroem Tr[quadrupol] -14432.586724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042649 eV added-field ion interaction -24.471127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64047E+01 rms(broyden)= 0.64045E+01 rms(prec ) = 0.89248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 1.6776 0.6528 0.3399 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.13851702 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -403985.14562883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.56830063 PAW double counting = 60512.13950826 -58889.21835677 entropy T*S EENTRO = 0.00003598 eigenvalues EBANDS = -2823.77839806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37391877 eV energy without entropy = -434.37395475 energy(sigma->0) = -434.37393076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.6578294E+02 (-0.3143623E+01) number of electron 674.0000010 magnetization 58.3107772 augmentation part 200.2968689 magnetization 40.2617526 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.817622 electrons x Angstroem Tr[quadrupol] -14458.320398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019557 eV added-field ion interaction -21.450318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25509E+01 rms(broyden)= 0.25504E+01 rms(prec ) = 0.27551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 2.0003 0.5251 0.5251 0.3604 0.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.18241741 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404577.24300321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25844186 PAW double counting = 60788.85979204 -59161.99229522 entropy T*S EENTRO = -0.00593183 eigenvalues EBANDS = -2176.57250302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.59097898 eV energy without entropy = -368.58504716 energy(sigma->0) = -368.58900171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) :-0.3234263E+01 (-0.1328705E+01) number of electron 674.0000010 magnetization 57.0301702 augmentation part 201.2275277 magnetization 41.4723493 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.333012 electrons x Angstroem Tr[quadrupol] -14450.790025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003244 eV added-field ion interaction -11.717324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20953E+01 rms(broyden)= 0.20950E+01 rms(prec ) = 0.21689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 2.0740 0.5444 0.5444 0.1181 0.3909 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93172461 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404406.67476260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83617923 PAW double counting = 61708.76635686 -60090.43642680 entropy T*S EENTRO = -0.01588124 eigenvalues EBANDS = -2348.15453543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.82524237 eV energy without entropy = -371.80936114 energy(sigma->0) = -371.81994863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) :-0.1848339E+00 (-0.3595495E+00) number of electron 674.0000010 magnetization 55.1409467 augmentation part 201.1342164 magnetization 38.0032225 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.187194 electrons x Angstroem Tr[quadrupol] -14451.643476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 7.703652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15282E+01 rms(broyden)= 0.15281E+01 rms(prec ) = 0.18156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 2.1209 0.6938 0.6938 0.6097 0.1180 0.3095 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35491897 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404417.76798404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66601945 PAW double counting = 61870.94236847 -60252.66518371 entropy T*S EENTRO = 0.00221681 eigenvalues EBANDS = -2356.46453517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.01007623 eV energy without entropy = -372.01229303 energy(sigma->0) = -372.01081516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) :-0.3210955E+01 (-0.1739360E+00) number of electron 674.0000010 magnetization 53.2017967 augmentation part 200.8942019 magnetization 37.6110548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.246337 electrons x Angstroem Tr[quadrupol] -14448.733302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001775 eV added-field ion interaction 9.402560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14508E+01 rms(broyden)= 0.14507E+01 rms(prec ) = 0.15530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 2.0662 0.8907 0.8907 0.5419 0.1180 0.4202 0.3147 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05307771 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404380.55981319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51664209 PAW double counting = 62005.66893861 -60387.36358971 entropy T*S EENTRO = -0.00516240 eigenvalues EBANDS = -2396.45322719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.22103108 eV energy without entropy = -375.21586869 energy(sigma->0) = -375.21931028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.3657338E+01 (-0.1494061E+00) number of electron 674.0000010 magnetization 51.4039212 augmentation part 200.7423464 magnetization 34.9647535 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.200972 electrons x Angstroem Tr[quadrupol] -14446.100525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001182 eV added-field ion interaction 5.272510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12314E+01 rms(broyden)= 0.12313E+01 rms(prec ) = 0.14440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 1.8080 1.1669 1.1669 0.5295 0.5295 0.1181 0.2858 0.2858 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92362126 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404346.01411143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.00491504 PAW double counting = 62000.30474952 -60380.60226404 entropy T*S EENTRO = -0.00029743 eigenvalues EBANDS = -2429.41708537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.87836944 eV energy without entropy = -378.87807201 energy(sigma->0) = -378.87827029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.4744508E+01 (-0.1621392E+00) number of electron 674.0000010 magnetization 49.2201434 augmentation part 200.4697389 magnetization 33.4065297 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.158604 electrons x Angstroem Tr[quadrupol] -14446.106073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction 2.741329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11284E+01 rms(broyden)= 0.11284E+01 rms(prec ) = 0.13169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 1.7311 1.7311 1.0075 0.5168 0.5168 0.5129 0.1180 0.3231 0.3231 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39288586 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404362.76786383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36339976 PAW double counting = 61844.89467203 -60222.32329477 entropy T*S EENTRO = 0.00302477 eigenvalues EBANDS = -2415.10780472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62287791 eV energy without entropy = -383.62590268 energy(sigma->0) = -383.62388617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) :-0.3464496E+01 (-0.1475122E+00) number of electron 674.0000010 magnetization 47.1632395 augmentation part 200.2663911 magnetization 32.1212203 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.309189 electrons x Angstroem Tr[quadrupol] -14446.332649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002797 eV added-field ion interaction 3.499043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91428E+00 rms(broyden)= 0.91425E+00 rms(prec ) = 0.97544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 1.8605 1.8605 0.9584 0.7635 0.5593 0.5593 0.1180 0.3227 0.3227 0.2636 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14853848 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404378.13029270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.14721962 PAW double counting = 61827.08613874 -60203.77711538 entropy T*S EENTRO = -0.00153448 eigenvalues EBANDS = -2402.48243148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.08737420 eV energy without entropy = -387.08583972 energy(sigma->0) = -387.08686271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3116287E+01 (-0.5928283E-01) number of electron 674.0000010 magnetization 45.0858171 augmentation part 200.2674258 magnetization 30.4693254 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.445895 electrons x Angstroem Tr[quadrupol] -14445.796013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005817 eV added-field ion interaction 3.715736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63221E+00 rms(broyden)= 0.63218E+00 rms(prec ) = 0.64599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.9925 1.9925 0.8890 0.8890 0.5779 0.5779 0.5295 0.1180 0.3151 0.3151 0.2577 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36221194 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404370.85576613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.46608470 PAW double counting = 61863.88756487 -60241.12261846 entropy T*S EENTRO = -0.00826446 eigenvalues EBANDS = -2409.85497685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.20366139 eV energy without entropy = -390.19539693 energy(sigma->0) = -390.20090657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.3486530E+01 (-0.5248912E-01) number of electron 674.0000010 magnetization 42.5299446 augmentation part 200.3120150 magnetization 28.6588674 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.451094 electrons x Angstroem Tr[quadrupol] -14445.532334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005953 eV added-field ion interaction 17.218079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64465E+00 rms(broyden)= 0.64464E+00 rms(prec ) = 0.67434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.1158 2.1158 0.9363 0.9363 0.5861 0.5861 0.6255 0.1180 0.4125 0.3107 0.3107 0.2324 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.86441805 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404353.58858397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.81590667 PAW double counting = 61839.69946235 -60217.04950182 entropy T*S EENTRO = -0.01376138 eigenvalues EBANDS = -2441.34023395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.69019106 eV energy without entropy = -393.67642968 energy(sigma->0) = -393.68560393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.2728456E+01 (-0.6331159E-01) number of electron 674.0000010 magnetization 38.0235922 augmentation part 200.3401559 magnetization 25.1465742 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.448993 electrons x Angstroem Tr[quadrupol] -14445.290441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005898 eV added-field ion interaction 21.156776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64517E+00 rms(broyden)= 0.64517E+00 rms(prec ) = 0.69156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7967 2.4416 2.4416 1.2441 1.2441 0.5728 0.5728 0.6034 0.6034 0.1180 0.3163 0.3163 0.2537 0.2267 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.80317102 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404343.38698664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.03213173 PAW double counting = 61785.67054291 -60162.76315772 entropy T*S EENTRO = -0.01933080 eigenvalues EBANDS = -2456.67712082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.41864734 eV energy without entropy = -396.39931653 energy(sigma->0) = -396.41220373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12451 total energy-change (2. order) :-0.3945312E+01 (-0.1587557E+00) number of electron 674.0000010 magnetization 33.1393727 augmentation part 200.3083384 magnetization 21.8820188 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.472086 electrons x Angstroem Tr[quadrupol] -14445.266002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006520 eV added-field ion interaction 20.836404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58783E+00 rms(broyden)= 0.58782E+00 rms(prec ) = 0.61617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8471 3.6133 2.1511 1.3964 1.3964 0.5818 0.5818 0.6084 0.6084 0.1180 0.3458 0.3199 0.3199 0.2588 0.2015 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48217605 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404343.59205718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.47246566 PAW double counting = 61692.20043465 -60068.66932331 entropy T*S EENTRO = -0.01930829 eigenvalues EBANDS = -2458.16044951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.36395895 eV energy without entropy = -400.34465066 energy(sigma->0) = -400.35752285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12445 total energy-change (2. order) :-0.4214279E+01 (-0.1512012E+00) number of electron 674.0000010 magnetization 27.1607857 augmentation part 200.1436153 magnetization 17.3814043 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.465027 electrons x Angstroem Tr[quadrupol] -14445.878375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006327 eV added-field ion interaction 20.524802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44910E+00 rms(broyden)= 0.44908E+00 rms(prec ) = 0.45799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 5.3142 2.1981 1.5623 1.5623 0.6990 0.6990 0.5744 0.5744 0.6265 0.1180 0.3158 0.3158 0.3220 0.2467 0.1998 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.17076791 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404355.12651707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28863949 PAW double counting = 61612.73266902 -59988.65431108 entropy T*S EENTRO = -0.01260909 eigenvalues EBANDS = -2447.89898060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.57823843 eV energy without entropy = -404.56562934 energy(sigma->0) = -404.57403540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13014 total energy-change (2. order) :-0.4728421E+01 (-0.2015900E+00) number of electron 674.0000010 magnetization 23.1849207 augmentation part 199.9497805 magnetization 16.0798212 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.329696 electrons x Angstroem Tr[quadrupol] -14447.074589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003180 eV added-field ion interaction 13.568049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58754E+00 rms(broyden)= 0.58752E+00 rms(prec ) = 0.62988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 6.2889 2.2909 1.6015 1.6015 0.7332 0.7332 0.5720 0.5720 0.6224 0.3179 0.3179 0.3324 0.1180 0.2439 0.2102 0.2001 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21716192 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404372.12931233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45059731 PAW double counting = 61518.02357734 -59893.74343034 entropy T*S EENTRO = -0.02870200 eigenvalues EBANDS = -2425.01865436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30665947 eV energy without entropy = -409.27795746 energy(sigma->0) = -409.29709213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.1545283E+01 (-0.6332811E-01) number of electron 674.0000010 magnetization 22.6110853 augmentation part 199.9038794 magnetization 17.3517212 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.203656 electrons x Angstroem Tr[quadrupol] -14448.020188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction 6.558199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57560E+00 rms(broyden)= 0.57559E+00 rms(prec ) = 0.61646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 6.2290 2.2818 1.5992 1.5992 0.7315 0.7315 0.5723 0.5723 0.6254 0.1180 0.3178 0.3178 0.3328 0.2438 0.2172 0.2009 0.2009 0.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20927765 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404383.06979333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14998691 PAW double counting = 61428.02009355 -59803.48993217 entropy T*S EENTRO = -0.02898036 eigenvalues EBANDS = -2407.56469796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85194272 eV energy without entropy = -410.82296236 energy(sigma->0) = -410.84228260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.8306538E-01 (-0.3760824E-02) number of electron 674.0000010 magnetization 23.6810476 augmentation part 199.9004472 magnetization 18.6992662 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.183938 electrons x Angstroem Tr[quadrupol] -14448.204675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000990 eV added-field ion interaction 5.923213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56213E+00 rms(broyden)= 0.56213E+00 rms(prec ) = 0.59928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 6.1406 2.2731 1.5821 1.5821 0.5286 0.7382 0.7382 0.5710 0.5710 0.6307 0.1180 0.3480 0.3178 0.3178 0.2586 0.2586 0.2014 0.2014 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57451535 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404385.02455241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08670175 PAW double counting = 61414.21179655 -59789.64823881 entropy T*S EENTRO = -0.02829463 eigenvalues EBANDS = -2405.02903890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93500810 eV energy without entropy = -410.90671347 energy(sigma->0) = -410.92557655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.3004812E+00 (-0.2503227E-02) number of electron 674.0000010 magnetization 26.0642423 augmentation part 199.9213472 magnetization 20.4195201 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.220680 electrons x Angstroem Tr[quadrupol] -14447.787663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction 7.106415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53878E+00 rms(broyden)= 0.53878E+00 rms(prec ) = 0.57680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 6.1343 2.2571 1.6169 1.5580 1.5580 0.7742 0.7742 0.5662 0.5662 0.6313 0.1180 0.3907 0.3907 0.3133 0.3133 0.3212 0.2476 0.2032 0.1997 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75728242 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404379.61491712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36232433 PAW double counting = 61430.19290298 -59805.63083860 entropy T*S EENTRO = -0.03111109 eigenvalues EBANDS = -2411.59227277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63452687 eV energy without entropy = -410.60341578 energy(sigma->0) = -410.62415651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) : 0.3420370E+00 (-0.9110533E-02) number of electron 674.0000010 magnetization 29.7754044 augmentation part 199.9685045 magnetization 22.5294631 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.281147 electrons x Angstroem Tr[quadrupol] -14446.987192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 9.053578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46935E+00 rms(broyden)= 0.46935E+00 rms(prec ) = 0.50016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 6.4644 3.1042 2.1627 1.5701 1.5701 0.8698 0.8698 0.5640 0.5640 0.6371 0.5289 0.5289 0.1180 0.3149 0.3149 0.3195 0.2665 0.2482 0.1998 0.2030 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.70355819 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404367.68347230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75393813 PAW double counting = 61455.43553779 -59830.86246815 entropy T*S EENTRO = -0.02574986 eigenvalues EBANDS = -2425.53593668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29248989 eV energy without entropy = -410.26674003 energy(sigma->0) = -410.28390660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13190 total energy-change (2. order) :-0.1611132E+00 (-0.1775156E-01) number of electron 674.0000010 magnetization 33.3875416 augmentation part 200.0072640 magnetization 24.2769966 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.329380 electrons x Angstroem Tr[quadrupol] -14446.249124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003174 eV added-field ion interaction 10.606797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49991E+00 rms(broyden)= 0.49990E+00 rms(prec ) = 0.52145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 6.4419 4.9229 2.1187 1.5964 1.5964 0.9413 0.9413 0.5663 0.5663 0.6088 0.6088 0.5807 0.1180 0.3452 0.3138 0.3138 0.3125 0.2486 0.2377 0.1999 0.2028 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25591598 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404355.28551491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87075291 PAW double counting = 61521.36936263 -59897.26466421 entropy T*S EENTRO = -0.00902904 eigenvalues EBANDS = -2439.31252943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45360309 eV energy without entropy = -410.44457405 energy(sigma->0) = -410.45059341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12541 total energy-change (2. order) : 0.3817061E+00 (-0.1220792E-01) number of electron 674.0000010 magnetization 34.0758638 augmentation part 200.0253534 magnetization 24.0151731 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.375880 electrons x Angstroem Tr[quadrupol] -14445.489677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004133 eV added-field ion interaction 12.104199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64724E+00 rms(broyden)= 0.64723E+00 rms(prec ) = 0.66140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 6.4475 4.9027 2.1186 1.5963 1.5963 0.9412 0.9412 0.5663 0.5663 0.6086 0.6086 0.5809 0.1180 0.3453 0.3138 0.3138 0.3126 0.2486 0.2377 0.1999 0.2028 0.1686 0.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75235775 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404342.21937541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54469086 PAW double counting = 61565.36573693 -59941.54888939 entropy T*S EENTRO = -0.00251950 eigenvalues EBANDS = -2453.88600124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07189701 eV energy without entropy = -410.06937751 energy(sigma->0) = -410.07105718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.2149672E-01 (-0.8402857E-03) number of electron 674.0000010 magnetization 26.7239699 augmentation part 200.0320232 magnetization 16.5716848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.391434 electrons x Angstroem Tr[quadrupol] -14445.280601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004483 eV added-field ion interaction 12.605069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67789E+00 rms(broyden)= 0.67789E+00 rms(prec ) = 0.69032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 8.1337 2.0997 1.5929 1.5929 1.6412 1.6412 0.9824 0.9824 0.5678 0.5678 0.6306 0.6306 0.5745 0.4251 0.1180 0.3131 0.3131 0.3209 0.2560 0.2482 0.1994 0.2029 0.2029 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.25287892 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404339.07852564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56504330 PAW double counting = 61571.51691682 -59947.70411266 entropy T*S EENTRO = 0.00002746 eigenvalues EBANDS = -2457.56772492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09339373 eV energy without entropy = -410.09342119 energy(sigma->0) = -410.09340288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15482 total energy-change (2. order) :-0.1464346E+01 (-0.3707340E-01) number of electron 674.0000010 magnetization 18.4456233 augmentation part 199.9980366 magnetization 10.2227720 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.172037 electrons x Angstroem Tr[quadrupol] -14448.003988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction 5.026701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46536E+00 rms(broyden)= 0.46534E+00 rms(prec ) = 0.47627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 11.9430 1.8261 1.8261 2.0596 1.8045 1.8045 1.0675 1.0675 0.6580 0.6580 0.5673 0.5673 0.5389 0.5389 0.1180 0.3546 0.3142 0.3142 0.3163 0.2539 0.2473 0.1687 0.2030 0.1996 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67812743 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404375.40562009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72313513 PAW double counting = 61504.12454541 -59880.45570538 entropy T*S EENTRO = -0.01266418 eigenvalues EBANDS = -2413.13166073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55773942 eV energy without entropy = -411.54507524 energy(sigma->0) = -411.55351803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16052 total energy-change (2. order) :-0.9353672E+00 (-0.4849556E-01) number of electron 674.0000010 magnetization 12.6856605 augmentation part 199.9705858 magnetization 8.1164092 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.107373 electrons x Angstroem Tr[quadrupol] -14451.362021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 0.707049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53188E+00 rms(broyden)= 0.53185E+00 rms(prec ) = 0.53769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 14.6643 1.8326 1.8326 1.9860 1.9860 1.8997 1.0772 1.0772 0.6868 0.6868 0.5649 0.5649 0.5446 0.5446 0.4693 0.1180 0.3142 0.3142 0.3273 0.3067 0.2489 0.2489 0.2029 0.1998 0.1687 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35900423 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404411.52161117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52064080 PAW double counting = 61419.54342299 -59796.20333238 entropy T*S EENTRO = -0.03044629 eigenvalues EBANDS = -2372.08288783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49310666 eV energy without entropy = -412.46266037 energy(sigma->0) = -412.48295790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14653 total energy-change (2. order) :-0.8205951E+00 (-0.1811067E-01) number of electron 674.0000010 magnetization 7.7012335 augmentation part 199.9489483 magnetization 5.6431051 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.252577 electrons x Angstroem Tr[quadrupol] -14453.502985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001866 eV added-field ion interaction -0.597580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53643E+00 rms(broyden)= 0.53642E+00 rms(prec ) = 0.54130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 16.7435 2.0571 2.0571 1.7448 1.7448 1.8700 1.0841 1.0841 0.7172 0.7172 0.5653 0.5653 0.5743 0.5743 0.4864 0.1180 0.3138 0.3138 0.3283 0.2839 0.2839 0.2525 0.2453 0.2030 0.1997 0.1687 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05284607 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404430.08188572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51609910 PAW double counting = 61399.77686675 -59776.97190170 entropy T*S EENTRO = -0.00058703 eigenvalues EBANDS = -2351.52724224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31370176 eV energy without entropy = -413.31311473 energy(sigma->0) = -413.31350609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13260 total energy-change (2. order) :-0.6957323E+00 (-0.7921451E-02) number of electron 674.0000010 magnetization 7.1222639 augmentation part 199.9718882 magnetization 6.0198634 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.315907 electrons x Angstroem Tr[quadrupol] -14454.469846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002920 eV added-field ion interaction -13.943129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35389E+00 rms(broyden)= 0.35388E+00 rms(prec ) = 0.36282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 16.7538 2.0571 2.0571 1.7447 1.7447 1.8700 1.0843 1.0843 0.7173 0.7173 0.5652 0.5652 0.5735 0.5735 0.4857 0.1180 0.3139 0.3139 0.3281 0.2826 0.2826 0.2528 0.2452 0.2030 0.1997 0.1687 0.1927 0.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.70624389 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404440.01327821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68896862 PAW double counting = 61378.38536258 -59755.93014657 entropy T*S EENTRO = 0.01848051 eigenvalues EBANDS = -2327.78716788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00943407 eV energy without entropy = -414.02791458 energy(sigma->0) = -414.01559424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.7584526E-01 (-0.4597520E-03) number of electron 674.0000010 magnetization 7.1327332 augmentation part 199.9781219 magnetization 6.0780061 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.296821 electrons x Angstroem Tr[quadrupol] -14454.209775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction -19.300011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31687E+00 rms(broyden)= 0.31687E+00 rms(prec ) = 0.32737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 16.7566 2.0588 2.0588 1.7738 1.7738 1.8534 1.0862 1.0862 0.7181 0.7181 0.5646 0.5646 0.5547 0.5547 0.4779 0.3201 0.3201 0.1180 0.3142 0.3142 0.3284 0.3026 0.2519 0.2519 0.2411 0.2030 0.1997 0.1687 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.34970421 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404438.63223432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59174983 PAW double counting = 61377.22274195 -59754.81426768 entropy T*S EENTRO = 0.01756541 eigenvalues EBANDS = -2323.74264173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08527933 eV energy without entropy = -414.10284474 energy(sigma->0) = -414.09113447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) :-0.3561941E-02 (-0.2402882E-03) number of electron 674.0000010 magnetization 5.7251002 augmentation part 199.9890452 magnetization 4.6940230 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.282105 electrons x Angstroem Tr[quadrupol] -14453.821380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002328 eV added-field ion interaction -21.709871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30661E+00 rms(broyden)= 0.30661E+00 rms(prec ) = 0.31346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 19.4749 2.3312 2.3312 1.4774 1.4774 1.5057 1.3414 1.3414 1.0579 1.0579 0.7416 0.7416 0.5668 0.5668 0.5903 0.5903 0.5318 0.1180 0.3133 0.3133 0.3441 0.3188 0.2855 0.2497 0.2467 0.2029 0.1998 0.1924 0.1687 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.94009300 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404432.87193462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56659218 PAW double counting = 61383.90233627 -59761.56288246 entropy T*S EENTRO = 0.01771542 eigenvalues EBANDS = -2327.00286406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08884127 eV energy without entropy = -414.10655669 energy(sigma->0) = -414.09474641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14755 total energy-change (2. order) :-0.3232536E+00 (-0.3291680E-02) number of electron 674.0000010 magnetization 3.6519526 augmentation part 200.0584107 magnetization 2.7666189 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.311572 electrons x Angstroem Tr[quadrupol] -14453.030090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002840 eV added-field ion interaction -24.907218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24639E+00 rms(broyden)= 0.24639E+00 rms(prec ) = 0.28230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 21.7756 2.5667 2.5667 1.4110 1.4110 1.5719 1.3469 1.3469 1.0266 1.0266 0.7618 0.7618 0.5666 0.5666 0.6042 0.6042 0.5438 0.1180 0.3654 0.3134 0.3134 0.3395 0.3165 0.2692 0.2486 0.2459 0.2029 0.1998 0.1924 0.1687 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.74223456 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404404.52294746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08644107 PAW double counting = 61415.65213809 -59793.83001525 entropy T*S EENTRO = 0.01238724 eigenvalues EBANDS = -2351.47443611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41209488 eV energy without entropy = -414.42448211 energy(sigma->0) = -414.41622396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13400 total energy-change (2. order) :-0.4868279E-01 (-0.1715362E-02) number of electron 674.0000010 magnetization 2.6524846 augmentation part 200.0753195 magnetization 2.0753394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.360189 electrons x Angstroem Tr[quadrupol] -14454.008599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003795 eV added-field ion interaction -15.897587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14297E+00 rms(broyden)= 0.14297E+00 rms(prec ) = 0.15658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 22.7152 2.7154 2.7154 1.4030 1.4030 1.7000 1.4856 1.4856 0.9851 0.9851 0.7955 0.7955 0.5676 0.5676 0.6232 0.6232 0.5634 0.5634 0.1180 0.3130 0.3130 0.3411 0.3349 0.3007 0.2649 0.2502 0.2466 0.2029 0.1998 0.1924 0.1687 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75091023 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404401.23735541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93854659 PAW double counting = 61402.91225042 -59781.13844747 entropy T*S EENTRO = 0.00423813 eigenvalues EBANDS = -2363.61302315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46077766 eV energy without entropy = -414.46501579 energy(sigma->0) = -414.46219037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12509 total energy-change (2. order) :-0.1600789E+00 (-0.1039652E-02) number of electron 674.0000010 magnetization 2.5775316 augmentation part 200.0872129 magnetization 2.2161135 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.317063 electrons x Angstroem Tr[quadrupol] -14454.127091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002941 eV added-field ion interaction -8.318150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16275E+00 rms(broyden)= 0.16274E+00 rms(prec ) = 0.19467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 22.5897 2.8139 2.8139 1.6837 1.6837 1.5548 1.3936 1.3936 0.9154 0.9154 0.8192 0.8192 0.6414 0.6414 0.5674 0.5674 0.5661 0.5661 0.1180 0.3390 0.3390 0.3131 0.3131 0.3084 0.3084 0.2638 0.2484 0.2461 0.2029 0.1998 0.1924 0.1687 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33120129 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404389.07381184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71905866 PAW double counting = 61402.15790644 -59780.37271057 entropy T*S EENTRO = 0.00179977 eigenvalues EBANDS = -2383.30640326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62085652 eV energy without entropy = -414.62265629 energy(sigma->0) = -414.62145645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12294 total energy-change (2. order) : 0.4767784E-01 (-0.9349753E-03) number of electron 674.0000010 magnetization 2.4749849 augmentation part 200.1162809 magnetization 2.1532633 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.241309 electrons x Angstroem Tr[quadrupol] -14453.021602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001704 eV added-field ion interaction -11.370607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13291E+00 rms(broyden)= 0.13291E+00 rms(prec ) = 0.16473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 22.7200 2.8558 2.8558 1.7702 1.7702 1.3931 1.3931 1.4308 1.0087 1.0087 0.7750 0.7750 0.6494 0.6494 0.5655 0.5655 0.5445 0.5445 0.4061 0.4061 0.1180 0.3138 0.3138 0.3411 0.3150 0.2817 0.2478 0.2460 0.2382 0.2029 0.1998 0.1924 0.1687 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.27998157 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404365.70134795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66288997 PAW double counting = 61425.51258417 -59803.92565133 entropy T*S EENTRO = 0.00090125 eigenvalues EBANDS = -2403.32463934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57317868 eV energy without entropy = -414.57407993 energy(sigma->0) = -414.57347910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.3596184E-01 (-0.3681647E-03) number of electron 674.0000010 magnetization 1.9289232 augmentation part 200.1317624 magnetization 1.6265888 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.213975 electrons x Angstroem Tr[quadrupol] -14452.436693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction -11.997866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10095E+00 rms(broyden)= 0.10095E+00 rms(prec ) = 0.11675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 23.2046 2.8894 2.8894 1.8488 1.8488 1.4062 1.4062 1.5020 1.1374 1.1374 0.8218 0.8218 0.6590 0.6590 0.5643 0.5643 0.5703 0.5703 0.4951 0.4951 0.1180 0.3531 0.3135 0.3135 0.3156 0.2984 0.2580 0.2501 0.2465 0.2029 0.1998 0.1925 0.1687 0.1726 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65308672 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404352.50993320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56476732 PAW double counting = 61433.51154904 -59812.00641319 entropy T*S EENTRO = 0.00045635 eigenvalues EBANDS = -2415.74475655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60914053 eV energy without entropy = -414.60959688 energy(sigma->0) = -414.60929264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.1967204E+00 (-0.7632333E-03) number of electron 674.0000010 magnetization 1.3858738 augmentation part 200.1519087 magnetization 1.1675455 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.169886 electrons x Angstroem Tr[quadrupol] -14451.559360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000844 eV added-field ion interaction -10.032614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69413E-01 rms(broyden)= 0.69411E-01 rms(prec ) = 0.73747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 23.5377 3.0527 3.0527 2.1165 1.7511 1.7511 1.4172 1.4172 1.0876 1.0876 0.8467 0.8467 0.6620 0.6620 0.5647 0.5647 0.5793 0.5793 0.5108 0.5108 0.4230 0.1180 0.3135 0.3135 0.3418 0.3242 0.2890 0.2564 0.2492 0.2464 0.2029 0.1998 0.1924 0.1687 0.1729 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.61883439 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404328.41654316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27965788 PAW double counting = 61430.27510365 -59808.72440830 entropy T*S EENTRO = -0.00050795 eigenvalues EBANDS = -2441.76010042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80586091 eV energy without entropy = -414.80535296 energy(sigma->0) = -414.80569159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11772 total energy-change (2. order) :-0.1410773E+00 (-0.6122001E-03) number of electron 674.0000010 magnetization 0.9256982 augmentation part 200.1575209 magnetization 0.7985857 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.122254 electrons x Angstroem Tr[quadrupol] -14450.839141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -6.854929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57696E-01 rms(broyden)= 0.57694E-01 rms(prec ) = 0.66221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 23.7307 3.3602 3.3602 2.4288 1.7225 1.7225 1.4233 1.4233 1.0452 1.0452 0.8748 0.8748 0.7141 0.7141 0.5655 0.5655 0.6008 0.6008 0.5693 0.5693 0.5071 0.1180 0.3540 0.3134 0.3134 0.3275 0.3041 0.2772 0.2505 0.2505 0.2461 0.2029 0.1998 0.1924 0.1687 0.1730 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79692580 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404307.92430741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09121705 PAW double counting = 61426.38753188 -59804.71802555 entropy T*S EENTRO = -0.00116252 eigenvalues EBANDS = -2465.50122049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94693825 eV energy without entropy = -414.94577573 energy(sigma->0) = -414.94655074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12924 total energy-change (2. order) :-0.1030443E+00 (-0.1382583E-02) number of electron 674.0000010 magnetization 0.4607416 augmentation part 200.1690716 magnetization 0.4075422 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.043957 electrons x Angstroem Tr[quadrupol] -14449.405833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.202405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39772E-01 rms(broyden)= 0.39766E-01 rms(prec ) = 0.41464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 23.9721 3.5273 3.1803 3.1803 1.6676 1.6676 1.4242 1.4242 1.3145 1.0389 1.0389 0.8556 0.8556 0.7145 0.6296 0.6296 0.5641 0.5641 0.6109 0.6109 0.5205 0.4385 0.1180 0.3501 0.3136 0.3136 0.3155 0.2996 0.2711 0.2489 0.2489 0.2462 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44983091 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404271.83974751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91637837 PAW double counting = 61437.55790962 -59815.83347642 entropy T*S EENTRO = -0.00142462 eigenvalues EBANDS = -2506.22155593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04998258 eV energy without entropy = -415.04855796 energy(sigma->0) = -415.04950771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12892 total energy-change (2. order) :-0.9944087E-01 (-0.1370622E-02) number of electron 674.0000010 magnetization 0.0781294 augmentation part 200.1878373 magnetization 0.0958352 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.026666 electrons x Angstroem Tr[quadrupol] -14447.945994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.176970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49477E-01 rms(broyden)= 0.49473E-01 rms(prec ) = 0.55642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 24.1857 5.4643 2.8425 2.8425 1.7532 1.6470 1.6470 1.4235 1.4235 1.0700 1.0700 0.8510 0.8510 0.7240 0.5648 0.5648 0.6399 0.6399 0.6025 0.6025 0.5145 0.5145 0.1180 0.3818 0.3506 0.3135 0.3135 0.3175 0.2957 0.2679 0.2490 0.2490 0.2454 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82924209 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404236.47880391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73259212 PAW double counting = 61452.89033798 -59831.22539201 entropy T*S EENTRO = -0.00167088 eigenvalues EBANDS = -2544.81783184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14942345 eV energy without entropy = -415.14775258 energy(sigma->0) = -415.14886650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.3228099E-01 (-0.5610976E-03) number of electron 674.0000010 magnetization 0.0046585 augmentation part 200.1984997 magnetization 0.0756989 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.067632 electrons x Angstroem Tr[quadrupol] -14447.074895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.177908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37259E-01 rms(broyden)= 0.37257E-01 rms(prec ) = 0.39053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 24.2734 7.3076 2.8649 2.8649 2.0393 1.6584 1.6584 1.4232 1.4232 1.0674 1.0674 0.8563 0.8563 0.7795 0.7795 0.5646 0.5646 0.6053 0.6053 0.6259 0.6259 0.5257 0.4916 0.1180 0.3521 0.3135 0.3135 0.3264 0.3187 0.2954 0.2671 0.2486 0.2486 0.2456 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83006656 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.68341899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64821934 PAW double counting = 61458.02760637 -59836.40068306 entropy T*S EENTRO = -0.00141069 eigenvalues EBANDS = -2565.52418696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18170445 eV energy without entropy = -415.18029376 energy(sigma->0) = -415.18123422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11883 total energy-change (2. order) :-0.9163706E-01 (-0.6070411E-03) number of electron 674.0000010 magnetization -0.0032735 augmentation part 200.2028694 magnetization 0.0527573 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.096548 electrons x Angstroem Tr[quadrupol] -14446.276757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 2.821014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35346E-01 rms(broyden)= 0.35345E-01 rms(prec ) = 0.37706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 24.4044 9.1057 2.9387 2.9387 2.1779 1.4232 1.4232 1.6432 1.6432 1.1390 1.1390 0.8568 0.8568 0.8842 0.8842 0.5646 0.5646 0.6266 0.6266 0.6020 0.6020 0.5194 0.5194 0.1180 0.3638 0.3574 0.3136 0.3136 0.3167 0.3007 0.2874 0.2650 0.2486 0.2486 0.2455 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47303339 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404201.11100620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52794016 PAW double counting = 61462.81106754 -59841.21129665 entropy T*S EENTRO = -0.00138228 eigenvalues EBANDS = -2581.68380047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27334151 eV energy without entropy = -415.27195924 energy(sigma->0) = -415.27288075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.1019491E+00 (-0.4369247E-03) number of electron 674.0000010 magnetization -0.0040854 augmentation part 200.2018804 magnetization 0.0263015 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.109220 electrons x Angstroem Tr[quadrupol] -14445.669821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction 2.865391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34392E-01 rms(broyden)= 0.34392E-01 rms(prec ) = 0.39306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 24.4831 10.0663 3.0557 3.0557 2.1597 1.4236 1.4236 1.6189 1.6189 1.2415 1.2415 0.8510 0.8510 0.9389 0.9389 0.6388 0.6388 0.5643 0.5643 0.6036 0.6036 0.5522 0.5522 0.4372 0.1180 0.3674 0.3135 0.3135 0.3404 0.3170 0.2971 0.2707 0.2581 0.2484 0.2484 0.2455 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51733470 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404190.86130349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41420891 PAW double counting = 61465.66975013 -59844.08920440 entropy T*S EENTRO = -0.00159681 eigenvalues EBANDS = -2591.94658263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37529060 eV energy without entropy = -415.37369379 energy(sigma->0) = -415.37475833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.4185874E-01 (-0.7504731E-04) number of electron 674.0000010 magnetization -0.0137787 augmentation part 200.1977768 magnetization 0.0075909 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.100313 electrons x Angstroem Tr[quadrupol] -14445.773769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 6.522559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28344E-01 rms(broyden)= 0.28344E-01 rms(prec ) = 0.33023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 24.4394 10.5583 3.1767 3.1767 1.8921 1.8634 1.4237 1.4237 1.6135 1.6135 1.1277 0.9687 0.9687 0.8488 0.8488 0.6445 0.6445 0.6113 0.6113 0.5644 0.5644 0.5731 0.5731 0.4381 0.4381 0.1180 0.3479 0.3135 0.3135 0.3262 0.3198 0.2953 0.2684 0.2507 0.2491 0.2482 0.2453 0.2029 0.1998 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17455731 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404191.18714652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38120007 PAW double counting = 61463.72104559 -59842.13698653 entropy T*S EENTRO = -0.00152172 eigenvalues EBANDS = -2595.29040054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41714934 eV energy without entropy = -415.41562762 energy(sigma->0) = -415.41664210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.2382031E-01 (-0.5692956E-04) number of electron 674.0000010 magnetization -0.0146557 augmentation part 200.1918740 magnetization 0.0039260 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.081435 electrons x Angstroem Tr[quadrupol] -14445.890777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 6.752958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22124E-01 rms(broyden)= 0.22123E-01 rms(prec ) = 0.26821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 24.2808 10.8321 3.2666 3.2666 2.0956 2.0956 1.6213 1.6213 1.4237 1.4237 1.1080 1.0141 1.0141 0.8485 0.8485 0.7125 0.7125 0.5646 0.5646 0.6135 0.6135 0.5965 0.5965 0.5082 0.5082 0.1180 0.3692 0.3516 0.3135 0.3135 0.3179 0.3052 0.2946 0.2676 0.2029 0.1998 0.2487 0.2487 0.2450 0.2450 0.1924 0.1687 0.1730 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40505616 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404194.72743617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37462949 PAW double counting = 61459.48932090 -59837.89078152 entropy T*S EENTRO = -0.00143677 eigenvalues EBANDS = -2592.01242473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44096965 eV energy without entropy = -415.43953288 energy(sigma->0) = -415.44049073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) :-0.9965868E-02 (-0.3724858E-04) number of electron 674.0000010 magnetization -0.1016205 augmentation part 200.1866300 magnetization -0.0835280 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.065991 electrons x Angstroem Tr[quadrupol] -14445.990058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 6.062920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16726E-01 rms(broyden)= 0.16726E-01 rms(prec ) = 0.20913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 24.4423 9.1858 2.8371 2.5878 2.0121 2.0121 1.3956 1.3956 1.2514 1.2514 0.9213 0.9213 0.8107 0.8107 0.7064 0.7064 0.6878 0.6878 0.5580 0.5580 0.5296 0.0965 0.4223 0.3544 0.3453 0.1665 0.1686 0.1742 0.1928 0.1999 0.2030 0.3085 0.3023 0.2956 0.2881 0.2669 0.2495 0.2477 0.2452 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.71508524 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404198.69254718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38359724 PAW double counting = 61455.34968512 -59833.72505342 entropy T*S EENTRO = -0.00134536 eigenvalues EBANDS = -2587.40246015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45093552 eV energy without entropy = -415.44959016 energy(sigma->0) = -415.45048707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12259 total energy-change (2. order) : 0.1487441E-02 (-0.9159131E-04) number of electron 674.0000010 magnetization -0.0755444 augmentation part 200.1784591 magnetization -0.0418177 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.036513 electrons x Angstroem Tr[quadrupol] -14446.199932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.374132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97896E-02 rms(broyden)= 0.97864E-02 rms(prec ) = 0.11021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 24.4329 9.8091 2.9091 2.6850 2.0480 2.0480 1.3809 1.3809 1.2440 1.2440 0.9549 0.9549 0.9521 0.9521 0.7033 0.7033 0.7353 0.6694 0.6694 0.5790 0.5790 0.4443 0.0963 0.3816 0.3513 0.1665 0.1685 0.1743 0.1926 0.1998 0.2030 0.3229 0.3079 0.2971 0.2909 0.2783 0.2663 0.2495 0.2478 0.2454 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02638530 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404208.49861911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41771221 PAW double counting = 61446.19884326 -59824.53640016 entropy T*S EENTRO = -0.00113676 eigenvalues EBANDS = -2573.97833582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44944808 eV energy without entropy = -415.44831132 energy(sigma->0) = -415.44906916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.1194727E-01 (-0.1535724E-04) number of electron 674.0000010 magnetization -0.0346738 augmentation part 200.1758923 magnetization -0.0087272 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.029909 electrons x Angstroem Tr[quadrupol] -14446.190384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.587813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10213E-01 rms(broyden)= 0.10212E-01 rms(prec ) = 0.13911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 24.3178 10.8861 3.1065 2.7062 2.0270 2.0270 1.3794 1.3794 1.5129 1.2558 1.2558 0.9723 0.9723 0.7159 0.7159 0.7942 0.7128 0.7128 0.7130 0.5924 0.5924 0.0804 0.4974 0.4684 0.3851 0.3526 0.1665 0.1687 0.1740 0.1926 0.1998 0.2030 0.3207 0.3080 0.2977 0.2977 0.2791 0.2663 0.2498 0.2473 0.2455 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24007901 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404209.69487534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41276298 PAW double counting = 61447.23951337 -59825.57356295 entropy T*S EENTRO = -0.00123071 eigenvalues EBANDS = -2572.00618472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46139534 eV energy without entropy = -415.46016464 energy(sigma->0) = -415.46098511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.7910980E-02 (-0.1550967E-04) number of electron 674.0000010 magnetization -0.0238851 augmentation part 200.1740086 magnetization -0.0078208 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.025176 electrons x Angstroem Tr[quadrupol] -14446.216816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.336549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55627E-02 rms(broyden)= 0.55624E-02 rms(prec ) = 0.75732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 24.2514 11.5240 3.1655 2.6981 2.0501 2.0501 1.3844 1.3844 1.6139 1.2550 1.2550 0.9347 0.9347 0.8236 0.8236 0.7168 0.7168 0.7166 0.6626 0.6626 0.5836 0.5836 0.0817 0.4543 0.3847 0.3555 0.3487 0.1665 0.1686 0.1740 0.1926 0.1998 0.2030 0.3185 0.3086 0.2956 0.2909 0.2779 0.2660 0.2496 0.2475 0.2454 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98882252 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404211.02980321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41127031 PAW double counting = 61448.50676758 -59826.84113608 entropy T*S EENTRO = -0.00123448 eigenvalues EBANDS = -2570.42609597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46930632 eV energy without entropy = -415.46807185 energy(sigma->0) = -415.46889483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8349 total energy-change (2. order) :-0.2199685E-02 (-0.4178232E-05) number of electron 674.0000010 magnetization -0.0334888 augmentation part 200.1740386 magnetization -0.0212941 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.022908 electrons x Angstroem Tr[quadrupol] -14446.237535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.216156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31458E-02 rms(broyden)= 0.31454E-02 rms(prec ) = 0.39092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 24.2836 11.6889 3.2639 2.7168 2.0430 2.0430 1.3794 1.3794 1.4663 1.3171 1.3171 0.9191 0.9191 0.9508 0.9508 0.6929 0.6929 0.7025 0.6820 0.6820 0.6232 0.6232 0.5239 0.0748 0.4607 0.3917 0.3528 0.1739 0.1665 0.1686 0.1926 0.1998 0.2030 0.3322 0.3087 0.3024 0.2928 0.2928 0.2744 0.2660 0.2495 0.2476 0.2453 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86843315 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404211.70352927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41095500 PAW double counting = 61448.45909739 -59826.79473066 entropy T*S EENTRO = -0.00122564 eigenvalues EBANDS = -2569.63260898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47150601 eV energy without entropy = -415.47028037 energy(sigma->0) = -415.47109746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6966 total energy-change (2. order) :-0.8409785E-03 (-0.1682474E-05) number of electron 674.0000010 magnetization -0.0415775 augmentation part 200.1745078 magnetization -0.0291567 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.020568 electrons x Angstroem Tr[quadrupol] -14446.257479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.030540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32405E-02 rms(broyden)= 0.32403E-02 rms(prec ) = 0.41667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 15.4432 10.3213 3.3308 2.6739 2.1626 1.2010 1.2010 1.4295 1.4295 1.4037 0.9449 0.9449 0.8097 0.8097 0.7549 0.7549 0.7245 0.5629 0.5629 0.0660 0.5031 0.4133 0.3610 0.3610 0.1738 0.1665 0.1686 0.3394 0.1924 0.2031 0.3236 0.3111 0.2982 0.2827 0.2674 0.2661 0.2406 0.2495 0.2495 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68281989 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404212.25440357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41046674 PAW double counting = 61447.99085482 -59826.32814714 entropy T*S EENTRO = -0.00123637 eigenvalues EBANDS = -2568.89480435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47234699 eV energy without entropy = -415.47111062 energy(sigma->0) = -415.47193486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7223 total energy-change (2. order) :-0.1078558E-02 (-0.2117870E-05) number of electron 674.0000010 magnetization -0.0259977 augmentation part 200.1751945 magnetization -0.0130858 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.015708 electrons x Angstroem Tr[quadrupol] -14446.308910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.787055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37617E-02 rms(broyden)= 0.37615E-02 rms(prec ) = 0.49688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 15.5000 10.9696 3.5170 2.6520 2.1219 1.1729 1.1729 1.4236 1.4236 1.3738 1.3738 0.9175 0.9175 0.8087 0.8087 0.7204 0.7204 0.5513 0.5513 0.5559 0.5097 0.0661 0.3837 0.3837 0.3525 0.1738 0.1665 0.1686 0.3393 0.1926 0.2041 0.3163 0.3062 0.2983 0.2789 0.2670 0.2556 0.2390 0.2494 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43933989 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404213.45470093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41120115 PAW double counting = 61447.62151756 -59825.96205157 entropy T*S EENTRO = -0.00122977 eigenvalues EBANDS = -2567.44960486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47342555 eV energy without entropy = -415.47219578 energy(sigma->0) = -415.47301562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6814 total energy-change (2. order) :-0.7147140E-03 (-0.1310360E-05) number of electron 674.0000010 magnetization -0.0110524 augmentation part 200.1750887 magnetization -0.0019851 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.013024 electrons x Angstroem Tr[quadrupol] -14446.343613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.691423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27239E-02 rms(broyden)= 0.27237E-02 rms(prec ) = 0.36885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 15.5507 11.4064 3.6584 2.6431 2.0497 2.0497 1.1801 1.1801 1.4371 1.3312 1.3312 0.9239 0.9239 0.7845 0.7845 0.7635 0.7635 0.6324 0.5622 0.5622 0.5243 0.0669 0.4184 0.3835 0.3563 0.1738 0.1665 0.1685 0.3449 0.3324 0.1926 0.2040 0.3053 0.3053 0.2978 0.2755 0.2664 0.2378 0.2503 0.2503 0.2435 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34371047 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404214.26475828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41216052 PAW double counting = 61447.82085986 -59826.16299847 entropy T*S EENTRO = -0.00122706 eigenvalues EBANDS = -2566.54399028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47414026 eV energy without entropy = -415.47291319 energy(sigma->0) = -415.47373124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6678 total energy-change (2. order) :-0.5182245E-03 (-0.1006098E-05) number of electron 674.0000010 magnetization -0.0134716 augmentation part 200.1749444 magnetization -0.0081473 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.010985 electrons x Angstroem Tr[quadrupol] -14446.375069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.615925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15061E-02 rms(broyden)= 0.15057E-02 rms(prec ) = 0.20765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 15.5783 11.4548 3.9865 2.6549 2.2669 2.2669 1.1824 1.1824 1.3116 1.3116 1.3782 0.9290 0.9290 0.8913 0.8004 0.8004 0.7085 0.7085 0.6137 0.5690 0.5690 0.0669 0.4754 0.3998 0.3740 0.1738 0.1665 0.1685 0.3573 0.3443 0.1925 0.2035 0.3273 0.3091 0.3001 0.2963 0.2756 0.2667 0.2370 0.2528 0.2492 0.2428 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26821437 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404214.98346575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41312555 PAW double counting = 61447.96930431 -59826.31189364 entropy T*S EENTRO = -0.00122290 eigenvalues EBANDS = -2565.75082343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47465848 eV energy without entropy = -415.47343559 energy(sigma->0) = -415.47425085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6547 total energy-change (2. order) :-0.4269635E-03 (-0.7069018E-06) number of electron 674.0000010 magnetization -0.0148288 augmentation part 200.1749694 magnetization -0.0098433 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.008959 electrons x Angstroem Tr[quadrupol] -14446.408256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.529073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87104E-03 rms(broyden)= 0.87038E-03 rms(prec ) = 0.99711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 15.5841 11.5334 4.1563 2.7175 2.3637 2.3637 1.1673 1.1673 1.2797 1.2797 1.2867 1.2867 0.9168 0.9168 0.7952 0.7952 0.6951 0.6951 0.7261 0.0661 0.5443 0.5443 0.5053 0.5053 0.3753 0.3753 0.1739 0.1665 0.1686 0.3561 0.3464 0.1927 0.2037 0.3181 0.3181 0.2999 0.2926 0.2748 0.2665 0.2369 0.2490 0.2490 0.2430 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18136342 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404215.69186163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41384308 PAW double counting = 61447.76244955 -59826.10503214 entropy T*S EENTRO = -0.00121647 eigenvalues EBANDS = -2564.95673425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47508545 eV energy without entropy = -415.47386898 energy(sigma->0) = -415.47467996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.2474800E-03 (-0.3653395E-06) number of electron 674.0000010 magnetization -0.0092972 augmentation part 200.1749787 magnetization -0.0046478 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.007683 electrons x Angstroem Tr[quadrupol] -14446.428786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.476670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81651E-03 rms(broyden)= 0.81584E-03 rms(prec ) = 0.85053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 11.9631 6.7810 3.2967 2.4244 2.3682 2.3682 1.5108 1.5108 1.3012 0.9614 0.9614 0.9701 0.9701 0.8370 0.6547 0.6547 0.6720 0.6720 0.6570 0.5857 0.0666 0.4186 0.3967 0.3717 0.1665 0.1690 0.1742 0.1927 0.3399 0.3298 0.3014 0.3014 0.2978 0.2777 0.2691 0.2664 0.2407 0.2432 0.2477 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12896064 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.12883912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41432865 PAW double counting = 61447.61156969 -59825.95396766 entropy T*S EENTRO = -0.00121433 eigenvalues EBANDS = -2564.46827378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47533293 eV energy without entropy = -415.47411859 energy(sigma->0) = -415.47492815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4981 total energy-change (2. order) :-0.1545265E-03 (-0.2003656E-06) number of electron 674.0000010 magnetization -0.0084739 augmentation part 200.1749362 magnetization -0.0054411 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.006669 electrons x Angstroem Tr[quadrupol] -14446.443286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.453523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66286E-03 rms(broyden)= 0.66207E-03 rms(prec ) = 0.68859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 12.0480 6.7135 3.2446 2.5648 2.5648 2.1838 1.5297 1.5297 1.4386 0.9626 0.9626 0.9841 0.9841 0.9019 0.6596 0.6596 0.6952 0.6952 0.7008 0.5936 0.0648 0.4232 0.3969 0.3860 0.1665 0.1690 0.1742 0.1926 0.3554 0.3298 0.3288 0.3017 0.3017 0.2943 0.2401 0.2469 0.2469 0.2432 0.2774 0.2692 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10581459 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.42729859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41472508 PAW double counting = 61447.56309874 -59825.90541629 entropy T*S EENTRO = -0.00121388 eigenvalues EBANDS = -2564.14730009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47548745 eV energy without entropy = -415.47427357 energy(sigma->0) = -415.47508283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.9774495E-04 (-0.1083623E-06) number of electron 674.0000010 magnetization -0.0037438 augmentation part 200.1749518 magnetization -0.0011033 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.006142 electrons x Angstroem Tr[quadrupol] -14446.449921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.454347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55427E-03 rms(broyden)= 0.55333E-03 rms(prec ) = 0.58086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 12.0331 6.7540 3.0543 3.0543 2.6520 1.5497 1.5497 1.9252 1.9252 1.0568 1.0568 0.9112 0.9112 0.8848 0.8434 0.6597 0.6597 0.6909 0.6909 0.5917 0.5764 0.0658 0.4236 0.3967 0.3733 0.1665 0.1690 0.1742 0.1927 0.3390 0.3303 0.3044 0.3044 0.3001 0.2773 0.2773 0.2660 0.2567 0.2364 0.2475 0.2432 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10663862 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.54473620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41473097 PAW double counting = 61447.56279580 -59825.90530778 entropy T*S EENTRO = -0.00121606 eigenvalues EBANDS = -2564.03059353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47558520 eV energy without entropy = -415.47436914 energy(sigma->0) = -415.47517985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5261 total energy-change (2. order) :-0.8385397E-04 (-0.2231205E-06) number of electron 674.0000010 magnetization -0.0029269 augmentation part 200.1750202 magnetization -0.0014708 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007565 electrons x Angstroem Tr[quadrupol] -14446.440987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.221050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16559E-02 rms(broyden)= 0.16555E-02 rms(prec ) = 0.24061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 12.1460 7.0601 3.2565 3.2565 2.5233 1.5625 1.5625 1.9346 1.9346 1.2135 1.0988 0.9175 0.9175 0.8707 0.8707 0.6488 0.6488 0.7007 0.7007 0.0283 0.5911 0.5378 0.4661 0.4661 0.3912 0.3761 0.1665 0.1689 0.1732 0.3416 0.1926 0.3297 0.3092 0.3018 0.2951 0.2336 0.2758 0.2670 0.2670 0.2553 0.2445 0.2445 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87334098 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.73234124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41496572 PAW double counting = 61447.55934021 -59825.90199686 entropy T*S EENTRO = -0.00120724 eigenvalues EBANDS = -2563.60987361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47566905 eV energy without entropy = -415.47446182 energy(sigma->0) = -415.47526664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.2273528E-04 (-0.3864927E-07) number of electron 674.0000010 magnetization -0.0028766 augmentation part 200.1750240 magnetization -0.0017927 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.007742 electrons x Angstroem Tr[quadrupol] -14446.436038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.064517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14007E-02 rms(broyden)= 0.14003E-02 rms(prec ) = 0.20622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 12.1955 7.3181 3.3608 3.3608 2.5023 1.5588 1.5588 1.9432 1.9432 1.2244 1.2244 0.9265 0.9265 0.8743 0.8743 0.6356 0.6356 0.7069 0.7069 0.0275 0.6164 0.6164 0.5913 0.4423 0.3967 0.3809 0.1665 0.1690 0.1733 0.3534 0.1926 0.3304 0.3193 0.3090 0.3002 0.2951 0.2270 0.2763 0.2656 0.2554 0.2554 0.2400 0.2460 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71680756 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.79096736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41497692 PAW double counting = 61447.56553411 -59825.90838089 entropy T*S EENTRO = -0.00120854 eigenvalues EBANDS = -2563.39455658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47569179 eV energy without entropy = -415.47448325 energy(sigma->0) = -415.47528894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.1496163E-04 (-0.1290161E-07) number of electron 674.0000010 magnetization -0.0004862 augmentation part 200.1750044 magnetization 0.0004929 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.007327 electrons x Angstroem Tr[quadrupol] -14446.433941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.004526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49648E-03 rms(broyden)= 0.49538E-03 rms(prec ) = 0.69592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 12.4066 6.4405 3.2433 2.4722 2.4722 1.8325 1.2434 1.2434 1.4190 1.2342 0.8097 0.8097 0.9463 0.9463 0.7437 0.7437 0.0266 0.5531 0.5531 0.5810 0.5954 0.5390 0.3925 0.3812 0.1664 0.1734 0.1805 0.1929 0.3490 0.3338 0.3202 0.2985 0.2400 0.2418 0.2438 0.2682 0.2553 0.2553 0.2767 0.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64776498 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.80571378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41497607 PAW double counting = 61447.56290122 -59825.90571650 entropy T*S EENTRO = -0.00121393 eigenvalues EBANDS = -2563.31080780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47570675 eV energy without entropy = -415.47449282 energy(sigma->0) = -415.47530211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4618 total energy-change (2. order) :-0.5079857E-04 (-0.1260620E-06) number of electron 674.0000010 magnetization -0.0021366 augmentation part 200.1749076 magnetization -0.0016672 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.006401 electrons x Angstroem Tr[quadrupol] -14446.435973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.023052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67024E-03 rms(broyden)= 0.66938E-03 rms(prec ) = 0.97263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 12.4201 6.3907 3.2043 3.2043 2.4421 1.7998 1.5255 1.2539 1.2539 1.2772 0.8316 0.8316 0.9903 0.9903 0.7420 0.7420 0.0237 0.5531 0.5531 0.6018 0.5809 0.5353 0.3873 0.3816 0.3816 0.1664 0.1746 0.1749 0.1932 0.3464 0.3364 0.3153 0.2983 0.2833 0.2761 0.2676 0.2548 0.2548 0.2437 0.2400 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62923932 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.86226636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41511935 PAW double counting = 61447.59292351 -59825.93556356 entropy T*S EENTRO = -0.00122040 eigenvalues EBANDS = -2563.23609240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47575755 eV energy without entropy = -415.47453715 energy(sigma->0) = -415.47535075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3383 total energy-change (2. order) :-0.4804792E-04 (-0.4625648E-07) number of electron 674.0000010 magnetization -0.0021321 augmentation part 200.1749174 magnetization -0.0013535 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.005747 electrons x Angstroem Tr[quadrupol] -14446.440920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.003550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97325E-03 rms(broyden)= 0.97271E-03 rms(prec ) = 0.14333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 12.4145 6.3905 4.0867 3.1592 2.3918 1.8203 1.5025 1.2367 1.2367 1.2550 1.0466 1.0466 0.8036 0.8036 0.0246 0.7415 0.7415 0.6279 0.6279 0.6194 0.5879 0.5537 0.4862 0.3921 0.3824 0.1665 0.1735 0.1768 0.1931 0.3482 0.3358 0.3224 0.2973 0.2839 0.2839 0.2800 0.2669 0.2554 0.2554 0.2438 0.2419 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64874130 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.92147542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41509482 PAW double counting = 61447.57190362 -59825.91459456 entropy T*S EENTRO = -0.00122107 eigenvalues EBANDS = -2563.19635727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47580560 eV energy without entropy = -415.47458453 energy(sigma->0) = -415.47539857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2453 total energy-change (2. order) :-0.2260364E-04 (-0.7193696E-08) number of electron 674.0000010 magnetization -0.0017954 augmentation part 200.1749284 magnetization -0.0010571 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.005518 electrons x Angstroem Tr[quadrupol] -14446.443446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.003408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76129E-03 rms(broyden)= 0.76061E-03 rms(prec ) = 0.11214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 12.4404 6.5426 4.3194 3.1585 2.3934 1.8278 1.2476 1.2476 1.4826 1.2171 1.1256 1.1256 0.8294 0.8294 0.7340 0.7340 0.0239 0.7203 0.6271 0.6271 0.5963 0.5963 0.5405 0.4270 0.3916 0.3822 0.1664 0.1735 0.1789 0.1928 0.3473 0.3344 0.2157 0.3076 0.3076 0.2780 0.2680 0.2577 0.2577 0.2419 0.2499 0.2458 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64888344 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.95512425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41511095 PAW double counting = 61447.57215075 -59825.91478201 entropy T*S EENTRO = -0.00121939 eigenvalues EBANDS = -2563.16295069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47582820 eV energy without entropy = -415.47460881 energy(sigma->0) = -415.47542174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2270 total energy-change (2. order) :-0.1667599E-04 (-0.4248255E-08) number of electron 674.0000010 magnetization -0.0019415 augmentation part 200.1749321 magnetization -0.0013066 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.005440 electrons x Angstroem Tr[quadrupol] -14446.446225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.012871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40668E-03 rms(broyden)= 0.40539E-03 rms(prec ) = 0.59249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 12.4658 6.5200 4.8164 3.1603 2.4166 1.8073 1.1916 1.1916 1.4514 1.3521 1.1183 1.1183 1.1151 0.8401 0.8401 0.7601 0.7601 0.7143 0.0232 0.5992 0.5992 0.6021 0.5747 0.4611 0.3954 0.3832 0.3705 0.3432 0.1665 0.1735 0.1718 0.1878 0.1929 0.3269 0.2960 0.2960 0.2933 0.2741 0.2688 0.2597 0.2396 0.2494 0.2494 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66516272 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404216.98560856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41516412 PAW double counting = 61447.56715039 -59825.90968736 entropy T*S EENTRO = -0.00121720 eigenvalues EBANDS = -2563.14891197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47584488 eV energy without entropy = -415.47462767 energy(sigma->0) = -415.47543914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2453 total energy-change (2. order) :-0.2671620E-04 (-0.8506954E-08) number of electron 674.0000010 magnetization -0.0011816 augmentation part 200.1749270 magnetization -0.0005909 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.005175 electrons x Angstroem Tr[quadrupol] -14446.449150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.027683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23547E-03 rms(broyden)= 0.23325E-03 rms(prec ) = 0.33258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 11.4246 5.2197 4.0857 2.5656 2.5656 2.0310 1.8402 1.4216 1.1221 1.1221 1.1082 0.8920 0.8920 0.6669 0.6669 0.7039 0.6568 0.6568 0.0177 0.5547 0.5267 0.4165 0.4058 0.4058 0.3801 0.1663 0.1724 0.1748 0.1748 0.3398 0.3252 0.2981 0.2877 0.2796 0.2414 0.2414 0.2477 0.2691 0.2658 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67997482 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.01385550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41518648 PAW double counting = 61447.56039025 -59825.90287699 entropy T*S EENTRO = -0.00121650 eigenvalues EBANDS = -2563.13557715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47587159 eV energy without entropy = -415.47465510 energy(sigma->0) = -415.47546609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2693 total energy-change (2. order) :-0.2680454E-04 (-0.1577185E-07) number of electron 674.0000010 magnetization -0.0008804 augmentation part 200.1749224 magnetization -0.0005337 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.004858 electrons x Angstroem Tr[quadrupol] -14446.451102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.040479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19914E-03 rms(broyden)= 0.19653E-03 rms(prec ) = 0.28520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 11.5105 5.4693 4.0978 2.6159 2.6159 2.3410 1.8503 1.4731 1.1276 1.1276 1.1421 0.8778 0.8778 0.7363 0.7230 0.7230 0.6436 0.6436 0.0175 0.5253 0.5253 0.5247 0.3985 0.3985 0.1663 0.1694 0.1725 0.1763 0.3766 0.3673 0.3372 0.3260 0.2963 0.2889 0.2411 0.2411 0.2765 0.2476 0.2679 0.2605 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69277102 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.02647323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41518964 PAW double counting = 61447.55672472 -59825.89913921 entropy T*S EENTRO = -0.00121680 eigenvalues EBANDS = -2563.13585754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47589840 eV energy without entropy = -415.47468160 energy(sigma->0) = -415.47549280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.1436393E-04 (-0.8927590E-08) number of electron 674.0000010 magnetization -0.0008776 augmentation part 200.1749181 magnetization -0.0006238 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.004653 electrons x Angstroem Tr[quadrupol] -14446.452990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.052654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14396E-03 rms(broyden)= 0.14032E-03 rms(prec ) = 0.20366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 11.5315 5.6892 4.1242 2.9306 2.5718 2.3401 1.8932 1.4908 1.1368 1.1368 1.1296 0.9698 0.8233 0.8233 0.7429 0.7429 0.7052 0.6270 0.6270 0.0176 0.5356 0.5466 0.4168 0.4168 0.3990 0.3786 0.1663 0.1699 0.1726 0.1765 0.3469 0.3231 0.3166 0.2957 0.2845 0.2407 0.2407 0.2478 0.2763 0.2686 0.2597 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70494549 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.04496658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41522263 PAW double counting = 61447.54734562 -59825.88975247 entropy T*S EENTRO = -0.00121646 eigenvalues EBANDS = -2563.12959397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47591276 eV energy without entropy = -415.47469630 energy(sigma->0) = -415.47550727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2354 total energy-change (2. order) :-0.1048240E-04 (-0.6957892E-08) number of electron 674.0000010 magnetization -0.0010889 augmentation part 200.1749201 magnetization -0.0008510 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.004518 electrons x Angstroem Tr[quadrupol] -14446.454998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.078093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86793E-04 rms(broyden)= 0.80605E-04 rms(prec ) = 0.11476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 11.5319 5.7610 4.4503 3.4734 2.5488 2.3828 1.9337 1.4454 1.2909 1.2909 1.1906 1.1906 0.8890 0.8890 0.7336 0.7336 0.7232 0.0180 0.6298 0.6298 0.5054 0.5510 0.5467 0.4129 0.4129 0.3816 0.3816 0.1663 0.1691 0.1726 0.1761 0.3356 0.3255 0.3063 0.2928 0.2402 0.2402 0.2477 0.2535 0.2628 0.2628 0.2762 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73038447 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.05188231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41521176 PAW double counting = 61447.54053182 -59825.88297128 entropy T*S EENTRO = -0.00121616 eigenvalues EBANDS = -2563.14808452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47592324 eV energy without entropy = -415.47470708 energy(sigma->0) = -415.47551786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2530 total energy-change (2. order) :-0.1233223E-04 (-0.1309816E-07) number of electron 674.0000010 magnetization -0.0006414 augmentation part 200.1749266 magnetization -0.0003726 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.004399 electrons x Angstroem Tr[quadrupol] -14446.455737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.089159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51736E-04 rms(broyden)= 0.40505E-04 rms(prec ) = 0.42880E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 11.5940 6.3773 5.6844 3.6016 2.5499 2.3904 1.9429 1.7415 1.3425 1.2236 1.2236 1.1507 0.9820 0.8130 0.8130 0.6331 0.6331 0.0184 0.7088 0.6322 0.6322 0.5529 0.5529 0.4059 0.4118 0.3780 0.3780 0.1663 0.1682 0.1726 0.1754 0.3496 0.3295 0.3295 0.3043 0.2926 0.2327 0.2413 0.2768 0.2722 0.2669 0.2593 0.2480 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74145123 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.04080755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41515065 PAW double counting = 61447.53717317 -59825.87965806 entropy T*S EENTRO = -0.00121568 eigenvalues EBANDS = -2563.17013232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47593558 eV energy without entropy = -415.47471989 energy(sigma->0) = -415.47553035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2426 total energy-change (2. order) :-0.5885006E-05 (-0.8914828E-08) number of electron 674.0000010 magnetization -0.0006414 augmentation part 200.1749266 magnetization -0.0003726 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.004328 electrons x Angstroem Tr[quadrupol] -14446.456472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.100640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75293227 Ewald energy TEWEN = 354332.97146968 -Hartree energ DENC = -404217.03492261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41512799 PAW double counting = 61447.53912157 -59825.88160184 entropy T*S EENTRO = -0.00121551 eigenvalues EBANDS = -2563.18748631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47594146 eV energy without entropy = -415.47472595 energy(sigma->0) = -415.47553629 -------------------------------------------------------------------------------------------------------- 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 -73.9069 2 -73.8959 3 -73.9075 4 -73.8991 5 -73.9044 6 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-0.7258 1.00000 308 -0.7233 1.00000 309 -0.6379 1.00000 310 -0.6054 1.00000 311 -0.5921 1.00000 312 -0.5906 1.00000 313 -0.5860 1.00000 314 -0.5667 1.00000 315 -0.5423 1.00000 316 -0.4784 1.00000 317 -0.4595 1.00000 318 -0.4292 1.00001 319 -0.3877 1.00061 320 -0.3863 1.00070 321 -0.3832 1.00094 322 -0.2813 0.87466 323 -0.2695 0.72173 324 -0.2249 0.07150 325 -0.2221 0.04949 326 -0.2193 0.03015 327 -0.2166 0.01403 328 -0.2147 0.00448 329 -0.2134 -0.00153 330 -0.2110 -0.01080 331 -0.2101 -0.01396 332 -0.2073 -0.02176 333 -0.2016 -0.03185 334 -0.1975 -0.03491 335 -0.1946 -0.03546 336 -0.1567 -0.00844 337 -0.1557 -0.00794 338 -0.1522 -0.00627 339 -0.0152 -0.00000 340 0.0031 -0.00000 341 0.0162 -0.00000 342 0.0231 -0.00000 343 0.0246 -0.00000 344 0.0257 -0.00000 345 0.0275 -0.00000 346 0.0376 -0.00000 347 0.0408 -0.00000 348 0.0442 -0.00000 349 0.0493 -0.00000 350 0.0508 -0.00000 351 0.0527 -0.00000 352 0.0611 -0.00000 353 0.1317 -0.00000 354 0.3287 -0.00000 355 0.3291 -0.00000 356 0.3308 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R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.79982 E6 (eV) : -19.9975 E8 (eV) : -17.8023 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389863.54050389140.78245************ -366.94934 -103.87069 46.58884 Hartree400069.75747399491.36057************ -263.32769 -112.37576 67.27637 E(xc) -2990.49836 -2990.85080 -3009.29961 -0.40057 -0.05533 -0.03878 Local ************************807839.75536 617.75589 217.67818 -118.24647 n-local 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-.933E+01 -.315E-04 -.746E-05 -.999E-03 ----------------------------------------------------------------------------------------------- -.695E+02 -.527E+02 0.279E+01 -.171E-12 0.142E-12 -.227E-10 0.695E+02 0.527E+02 -.295E+01 0.162E-03 0.174E-03 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00406 6.36656 0.02734 -0.006040 -0.000575 0.007941 9.61878 8.76587 0.02266 0.001334 0.003287 -0.000710 8.23387 6.36614 0.03033 0.003952 0.007700 0.006417 6.84747 8.76681 0.02741 -0.002999 -0.001216 0.016613 12.39090 3.96422 0.02999 -0.001265 0.005598 0.011809 11.00527 1.56458 0.02969 0.006439 -0.003562 0.031719 9.61934 3.96558 0.02703 -0.001497 0.005275 0.016328 2.68892 1.56583 0.02696 0.009209 0.003030 0.007384 15.16275 8.76654 0.03255 0.000509 0.000238 0.018207 13.77540 6.36605 0.02879 -0.004790 0.003869 -0.000874 12.38968 8.76599 0.02788 -0.000676 0.003682 0.005324 5.46160 6.36570 0.03019 0.005248 0.004189 0.003570 8.23324 1.56401 0.02863 -0.002275 0.003862 0.018581 6.84759 3.96511 0.03095 0.004440 -0.000129 0.009600 5.46111 1.56467 0.02998 -0.006803 -0.004225 0.005082 4.07520 3.96472 0.02914 0.000112 -0.001245 0.005874 12.38968 7.16306 2.32395 0.000167 0.001798 -0.028431 11.00474 4.76311 2.32442 -0.014627 -0.008462 -0.009806 9.61895 7.16509 2.32701 0.002951 -0.006730 -0.035680 13.77949 4.76288 2.32714 -0.018583 -0.004767 -0.052733 11.00352 9.56384 2.32450 0.011740 -0.000439 -0.023799 4.07790 2.36600 2.32932 0.011114 -0.012029 -0.024497 8.23493 9.56576 2.31926 -0.000329 -0.007670 -0.018783 12.39744 2.36615 2.33139 -0.012808 -0.016917 -0.034425 8.23067 4.76525 2.32771 0.021696 -0.022320 -0.020448 6.84661 7.16169 2.32832 0.010252 0.001544 -0.041437 5.46040 4.76314 2.32886 0.012073 -0.012446 -0.072728 15.16317 7.15948 2.32714 -0.007513 0.015803 -0.049895 9.61991 2.36334 2.32524 -0.002723 -0.001762 -0.001070 13.77581 9.56450 2.32729 -0.002578 0.007433 -0.014920 6.84332 2.36461 2.32801 0.027224 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-0.002594 -0.008053 0.065087 4.06006 3.94786 6.86064 -0.021562 -0.017910 -0.048656 8.23617 1.55183 6.90953 0.001662 -0.038351 -0.055450 5.46928 6.36432 6.84090 -0.007301 0.004237 -0.060233 15.15612 8.75984 6.87806 0.002061 0.001881 0.054980 13.75406 6.36391 6.84452 -0.002044 0.008778 0.004298 12.38725 8.75536 6.87334 -0.003415 0.014136 0.048427 2.68550 1.54176 6.87386 -0.001914 0.009134 0.045090 12.37926 3.94992 6.87536 -0.011370 0.007612 0.048467 11.00381 1.54948 6.87515 -0.005103 0.005462 0.061304 9.62087 3.94295 6.90757 0.079538 -0.001276 -0.119674 9.61849 8.74826 6.87507 0.014124 0.034677 0.038427 8.24836 6.36210 6.87641 0.048948 0.127787 -0.223311 6.85351 8.75648 6.87560 -0.005977 0.020157 0.056514 10.99961 6.34866 6.87711 -0.001153 -0.001415 0.050781 8.26862 3.58897 9.43904 -0.652477 1.754948 1.576232 8.18222 5.51218 8.97524 0.220525 0.104703 -0.497175 5.55374 4.75337 9.46128 0.042269 0.008096 0.107847 4.77201 6.08639 9.41412 -0.179464 0.078695 0.115572 7.59481 4.81520 9.36691 0.511098 -0.698932 -0.311199 4.71636 5.15112 9.14234 -0.103020 -0.005253 0.241645 8.54454 3.45256 10.88083 -0.051359 -0.452636 -0.100024 6.33806 4.60356 11.49367 0.021990 -0.308078 0.682288 7.77285 4.71895 11.28153 0.116249 -0.624140 -0.854096 ----------------------------------------------------------------------------------- total drift: -0.000354 0.000119 0.005096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.2757580018 eV energy without entropy= -453.2745424918 energy(sigma->0) = -453.27535283 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 4 0.375 0.213 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.202 7.791 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 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.836 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 7.836 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.833 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 7.195 7.836 34 0.367 0.275 7.200 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.273 7.199 7.837 42 0.365 0.273 7.198 7.837 43 0.366 0.275 7.200 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.192 7.835 48 0.365 0.273 7.199 7.837 49 0.368 0.215 7.222 7.806 50 0.375 0.215 7.205 7.795 51 0.361 0.212 7.213 7.786 52 0.375 0.214 7.204 7.793 53 0.366 0.218 7.215 7.800 54 0.375 0.215 7.205 7.795 55 0.376 0.215 7.211 7.802 56 0.376 0.216 7.201 7.794 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.216 7.210 7.802 61 0.377 0.217 7.201 7.794 62 0.381 0.222 7.221 7.824 63 0.376 0.216 7.203 7.795 64 0.376 0.217 7.201 7.795 65 0.742 0.352 0.163 1.257 66 1.156 0.658 0.343 2.156 67 1.160 0.652 0.354 2.166 68 1.175 0.632 0.353 2.160 69 0.154 0.626 0.000 0.780 70 0.148 0.639 0.000 0.787 71 0.153 0.624 0.000 0.777 72 0.154 0.626 0.000 0.780 73 0.523 0.677 0.100 1.301 -------------------------------------------------- tot 29.05 21.11 462.19 512.35 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): 6287.933 User time (sec): 4954.633 System time (sec): 1333.300 Elapsed time (sec): 6299.726 Maximum memory used (kb): 212256. Average memory used (kb): N/A Minor page faults: 192282 Major page faults: 0 Voluntary context switches: 3719