vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.14 20:39:25 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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.83 18 2.83 19 2.83 2 0.417 0.916 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.82 21 2.83 19 2.84 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.83 26 2.83 19 2.84 4 0.166 0.917 0.998- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.83 23 2.83 26 2.83 5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.82 24 2.83 20 2.85 6 0.916 0.167 0.998- 13 2.76 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.83 32 2.83 24 2.86 7 0.667 0.417 0.998- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.83 29 2.84 18 2.84 8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.82 24 2.83 22 2.85 9 0.916 0.917 0.998- 13 2.76 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.83 32 2.83 28 2.85 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.82 28 2.82 20 2.85 11 0.667 0.917 0.998- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.83 21 2.83 17 2.84 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.82 28 2.82 27 2.84 13 0.667 0.166 0.998- 6 2.76 9 2.76 7 2.77 11 2.77 14 2.77 15 2.77 30 2.83 29 2.83 31 2.85 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.82 31 2.83 27 2.84 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.82 21 2.83 22 2.85 16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.84 22 2.84 20 2.84 17 0.750 0.749 0.079- 38 2.75 40 2.75 36 2.76 18 2.76 19 2.77 28 2.77 21 2.78 20 2.78 30 2.78 10 2.82 1 2.83 11 2.84 18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.76 19 2.77 24 2.77 25 2.77 29 2.78 20 2.78 5 2.82 1 2.83 7 2.84 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.75 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.83 3 2.84 2 2.84 20 0.001 0.499 0.080- 36 2.74 34 2.75 22 2.75 24 2.75 35 2.75 27 2.75 28 2.76 18 2.78 17 2.78 16 2.84 5 2.85 10 2.85 21 0.500 1.000 0.079- 39 2.75 38 2.76 37 2.76 23 2.76 19 2.77 31 2.77 17 2.78 30 2.78 22 2.78 15 2.83 2 2.83 11 2.83 22 0.249 0.251 0.080- 33 2.74 39 2.75 24 2.75 20 2.75 35 2.75 27 2.76 31 2.76 23 2.77 21 2.78 16 2.84 8 2.85 15 2.85 23 0.250 1.000 0.079- 46 2.76 39 2.76 45 2.76 21 2.76 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.82 2 2.82 4 2.83 24 0.001 0.251 0.079- 44 2.74 46 2.75 22 2.75 20 2.75 35 2.76 23 2.77 18 2.77 29 2.79 32 2.79 8 2.83 5 2.83 6 2.86 25 0.500 0.500 0.079- 43 2.75 41 2.76 42 2.76 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 14 2.82 3 2.83 7 2.83 26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 25 2.77 19 2.77 23 2.77 28 2.77 32 2.78 27 2.78 12 2.82 3 2.83 4 2.83 27 0.249 0.499 0.079- 43 2.75 33 2.75 34 2.75 20 2.75 22 2.76 28 2.76 31 2.76 25 2.78 26 2.78 16 2.84 14 2.84 12 2.84 28 0.001 0.748 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 34 2.77 17 2.77 26 2.77 30 2.79 32 2.79 10 2.82 12 2.82 9 2.85 29 0.751 0.249 0.079- 42 2.75 44 2.75 48 2.76 32 2.76 30 2.77 18 2.78 25 2.78 24 2.79 31 2.79 6 2.83 13 2.83 7 2.84 30 0.750 0.000 0.079- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.79 9 2.83 13 2.83 11 2.83 31 0.498 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.76 22 2.76 21 2.77 25 2.78 30 2.78 29 2.79 15 2.82 14 2.83 13 2.85 32 1.000 0.000 0.079- 46 2.75 47 2.76 48 2.76 29 2.76 30 2.77 23 2.77 26 2.78 24 2.79 28 2.79 6 2.83 9 2.83 4 2.83 33 0.333 0.333 0.157- 22 2.74 27 2.75 35 2.75 34 2.76 31 2.76 49 2.76 39 2.77 43 2.78 37 2.78 42 2.79 50 2.79 51 2.80 34 0.084 0.582 0.157- 20 2.75 27 2.75 35 2.76 33 2.76 28 2.77 43 2.77 36 2.77 40 2.78 53 2.78 47 2.78 55 2.78 51 2.81 35 0.084 0.333 0.157- 33 2.75 22 2.75 20 2.75 34 2.76 24 2.76 36 2.77 39 2.77 58 2.78 44 2.78 46 2.78 57 2.78 51 2.79 36 0.834 0.583 0.156- 20 2.74 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.78 64 2.79 58 2.79 37 0.584 0.083 0.156- 30 2.75 31 2.75 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 50 2.78 33 2.78 56 2.80 52 2.80 38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.082 0.156- 22 2.75 21 2.75 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.78 57 2.78 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.78 34 2.78 55 2.79 56 2.79 54 2.80 41 0.584 0.582 0.156- 19 2.75 18 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.75 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.80 52 2.81 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.75 49 2.77 45 2.77 41 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.78 62 2.81 44 0.834 0.332 0.156- 24 2.74 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.78 60 2.80 59 2.80 45 0.333 0.833 0.156- 19 2.75 26 2.75 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.78 61 2.79 62 2.81 46 0.083 0.083 0.156- 24 2.75 32 2.75 23 2.76 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.78 59 2.79 63 2.80 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.79 63 2.80 48 0.834 0.083 0.156- 30 2.76 29 2.76 32 2.76 42 2.76 47 2.77 46 2.77 37 2.77 44 2.77 40 2.77 59 2.79 54 2.79 52 2.79 49 0.420 0.415 0.233- 66 2.58 60 2.75 42 2.75 33 2.76 52 2.76 62 2.76 43 2.77 53 2.79 50 2.79 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.78 57 2.79 51 2.79 33 2.79 49 2.79 51 0.168 0.415 0.236- 68 2.67 67 2.70 57 2.78 50 2.79 58 2.79 35 2.79 55 2.79 49 2.80 53 2.80 33 2.80 34 2.81 52 0.668 0.165 0.235- 49 2.76 59 2.76 54 2.77 50 2.77 56 2.77 60 2.77 48 2.79 37 2.80 42 2.81 53 0.168 0.667 0.235- 63 2.75 62 2.76 54 2.77 34 2.78 43 2.78 47 2.79 55 2.79 49 2.79 51 2.80 54 0.917 0.916 0.235- 52 2.77 59 2.77 53 2.77 55 2.77 56 2.77 63 2.77 48 2.79 47 2.79 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.78 36 2.78 58 2.79 40 2.79 53 2.79 51 2.79 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.79 40 2.79 37 2.80 57 0.168 0.163 0.235- 63 2.75 61 2.77 59 2.77 35 2.78 46 2.78 39 2.78 51 2.78 50 2.79 58 2.79 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.78 55 2.79 51 2.79 36 2.79 57 2.79 59 0.917 0.165 0.235- 52 2.76 54 2.77 58 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.79 44 2.80 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.80 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.418 0.665 0.235- 61 2.76 64 2.76 49 2.76 53 2.76 63 2.77 60 2.77 41 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.78 47 2.80 46 2.80 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.79 41 2.79 38 2.80 65 0.480 0.352 0.329- 69 1.02 66 1.63 67 2.25 66 0.399 0.516 0.315- 69 1.06 65 1.63 67 2.28 49 2.58 67 0.250 0.432 0.322- 70 1.03 69 1.51 68 1.58 65 2.25 66 2.28 51 2.70 68 0.085 0.514 0.321- 70 0.97 67 1.58 51 2.67 69 0.382 0.437 0.328- 65 1.02 66 1.06 67 1.51 70 0.165 0.423 0.314- 68 0.97 67 1.03 71 0.527 0.474 0.406- 72 0.287 0.600 0.425- 73 0.416 0.456 0.427- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666306170 0.666793270 0.998609900 0.416599620 0.916491580 0.998586640 0.416591640 0.666805010 0.998615200 0.166451120 0.916725030 0.998339210 0.916448830 0.416539700 0.998730420 0.916239830 0.166542400 0.998370010 0.666573420 0.416529820 0.998368180 0.166365470 0.166666000 0.998693210 0.916266100 0.917075980 0.998413210 0.916314380 0.666893470 0.998710020 0.666521040 0.916730080 0.998398780 0.166440480 0.666884440 0.998694240 0.666926550 0.166488580 0.998368900 0.416725150 0.416604940 0.998686710 0.416729170 0.166502890 0.998705920 0.166450950 0.416655800 0.998566170 0.750143750 0.749352600 0.078890100 0.750191460 0.500008380 0.078834260 0.500084730 0.749721860 0.079246050 0.001190000 0.499023750 0.079770300 0.499665880 0.999775010 0.078855350 0.249105270 0.250800010 0.079631870 0.250264810 0.999963850 0.078756410 0.001126920 0.250824680 0.079320020 0.499940770 0.500130730 0.078747330 0.250180300 0.749864400 0.078810000 0.249353310 0.499241630 0.079422040 0.000710430 0.748267640 0.079035850 0.750622810 0.249411150 0.078817810 0.750071160 0.000110780 0.078811350 0.498477160 0.250405810 0.078988680 0.999864290 0.000224290 0.078700430 0.332563940 0.333067670 0.156526850 0.084075370 0.582129950 0.156779360 0.084309100 0.333392300 0.157102690 0.833518010 0.582791700 0.156223270 0.583900580 0.083023240 0.155939440 0.583949870 0.832899430 0.156031520 0.333772200 0.082449170 0.156145550 0.833931920 0.832898200 0.155890540 0.583894310 0.582243380 0.156138630 0.584307770 0.332091200 0.155706830 0.333717300 0.583089070 0.155954050 0.834045970 0.332461630 0.155967300 0.333317840 0.832858700 0.156074940 0.083327290 0.083051940 0.155904460 0.083103350 0.833164300 0.155801790 0.833747330 0.082801500 0.156215210 0.419536640 0.415237410 0.233311920 0.419194560 0.163367920 0.234586390 0.167730310 0.414625130 0.236228160 0.667968370 0.165130880 0.235193460 0.167615140 0.666988250 0.234523030 0.917398330 0.915734720 0.234874700 0.915922640 0.666800590 0.234717910 0.667698000 0.915239360 0.234779090 0.167783390 0.163480250 0.234694300 0.915724700 0.415560590 0.234753590 0.917312160 0.165218780 0.234926230 0.667691640 0.415398930 0.234980490 0.417782260 0.914686250 0.234826480 0.417750930 0.665431240 0.235408680 0.167613310 0.915208620 0.234734440 0.667043610 0.665539420 0.234907250 0.479760840 0.352042750 0.329389180 0.399305580 0.516312040 0.314923810 0.249565330 0.432353030 0.322204610 0.084998020 0.513543690 0.321083540 0.381868260 0.437336530 0.328179710 0.164548560 0.422615640 0.314193300 0.527499360 0.474450160 0.406199040 0.286546350 0.599758960 0.425475420 0.415880800 0.455789410 0.426789630 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 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 13.205630 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66630617 0.66679327 0.99860990 0.41659962 0.91649158 0.99858664 0.41659164 0.66680501 0.99861520 0.16645112 0.91672503 0.99833921 0.91644883 0.41653970 0.99873042 0.91623983 0.16654240 0.99837001 0.66657342 0.41652982 0.99836818 0.16636547 0.16666600 0.99869321 0.91626610 0.91707598 0.99841321 0.91631438 0.66689347 0.99871002 0.66652104 0.91673008 0.99839878 0.16644048 0.66688444 0.99869424 0.66692655 0.16648858 0.99836890 0.41672515 0.41660494 0.99868671 0.41672917 0.16650289 0.99870592 0.16645095 0.41665580 0.99856617 0.75014375 0.74935260 0.07889010 0.75019146 0.50000838 0.07883426 0.50008473 0.74972186 0.07924605 0.00119000 0.49902375 0.07977030 0.49966588 0.99977501 0.07885535 0.24910527 0.25080001 0.07963187 0.25026481 0.99996385 0.07875641 0.00112692 0.25082468 0.07932002 0.49994077 0.50013073 0.07874733 0.25018030 0.74986440 0.07881000 0.24935331 0.49924163 0.07942204 0.00071043 0.74826764 0.07903585 0.75062281 0.24941115 0.07881781 0.75007116 0.00011078 0.07881135 0.49847716 0.25040581 0.07898868 0.99986429 0.00022429 0.07870043 0.33256394 0.33306767 0.15652685 0.08407537 0.58212995 0.15677936 0.08430910 0.33339230 0.15710269 0.83351801 0.58279170 0.15622327 0.58390058 0.08302324 0.15593944 0.58394987 0.83289943 0.15603152 0.33377220 0.08244917 0.15614555 0.83393192 0.83289820 0.15589054 0.58389431 0.58224338 0.15613863 0.58430777 0.33209120 0.15570683 0.33371730 0.58308907 0.15595405 0.83404597 0.33246163 0.15596730 0.33331784 0.83285870 0.15607494 0.08332729 0.08305194 0.15590446 0.08310335 0.83316430 0.15580179 0.83374733 0.08280150 0.15621521 0.41953664 0.41523741 0.23331192 0.41919456 0.16336792 0.23458639 0.16773031 0.41462513 0.23622816 0.66796837 0.16513088 0.23519346 0.16761514 0.66698825 0.23452303 0.91739833 0.91573472 0.23487470 0.91592264 0.66680059 0.23471791 0.66769800 0.91523936 0.23477909 0.16778339 0.16348025 0.23469430 0.91572470 0.41556059 0.23475359 0.91731216 0.16521878 0.23492623 0.66769164 0.41539893 0.23498049 0.41778226 0.91468625 0.23482648 0.41775093 0.66543124 0.23540868 0.16761331 0.91520862 0.23473444 0.66704361 0.66553942 0.23490725 0.47976084 0.35204275 0.32938918 0.39930558 0.51631204 0.31492381 0.24956533 0.43235303 0.32220461 0.08499802 0.51354369 0.32108354 0.38186826 0.43733653 0.32817971 0.16454856 0.42261564 0.31419330 0.52749936 0.47445016 0.40619904 0.28654635 0.59975896 0.42547542 0.41588080 0.45578941 0.42678963 position of ions in cartesian coordinates (Angst): 11.08360503 6.40224029 29.01202425 9.69932358 8.79972786 29.01134850 8.31511009 6.40235301 29.01217823 6.92724629 8.80196934 29.00416006 12.46964353 3.99942136 29.01552565 11.08147884 1.59906302 29.00505487 9.69924508 3.99932650 29.00500171 2.76838197 1.60024977 29.01444461 15.24231547 8.80533900 29.00630994 13.85597651 6.40320236 29.01493298 12.47149948 8.80201783 29.00589071 5.54214951 6.40311566 29.01447454 8.31706909 1.59854627 29.00502262 6.92961872 4.00004777 29.01425577 5.54323508 1.59868367 29.01481387 4.15513563 4.00053610 29.01075379 12.47076741 7.19493675 2.29194753 11.08906915 4.80084899 2.29032524 9.70043504 7.19848222 2.30228874 2.77950662 4.79139502 2.31751946 11.08194842 9.59937680 2.29093796 4.15210253 2.40806559 2.31349774 8.31791053 9.60118995 2.28806351 1.40292812 2.40830246 2.30443774 8.31524302 4.80202373 2.28779972 6.93055978 7.19985082 2.28962043 5.53207623 4.79348701 2.30740167 4.15586072 7.18451947 2.29618192 9.70467827 2.39473040 2.28984733 8.31657805 0.00106366 2.28965965 6.91467851 2.40428066 2.29481152 11.08663874 0.00215353 2.28643716 5.53344712 3.19796157 4.54748222 4.15914349 5.58934228 4.55481825 2.78287011 3.20107852 4.56421176 12.47180747 5.59569610 4.53866249 6.93388252 0.79715071 4.53041655 11.09133016 7.99711474 4.53309169 4.15755186 0.79163876 4.53640454 13.86284933 7.99710293 4.52899588 9.70121489 5.59043139 4.53620350 8.31909278 3.18858596 4.52365867 6.93221544 5.59855131 4.53084100 11.08996869 3.19214266 4.53122595 8.31237212 7.99672367 4.53435315 1.38423561 0.79742628 4.52940029 5.53996317 7.99965790 4.52641748 9.70267925 0.79502167 4.53842833 6.95320859 3.98691738 6.77827356 5.55319006 1.56858314 6.81529999 4.15806285 3.98103855 6.86299736 8.32109330 1.58551026 6.83293683 5.55574831 6.40411239 6.81345922 15.24743318 8.79246084 6.82367609 13.85111845 6.40231057 6.81912096 12.47628459 8.78770462 6.82089838 2.76644226 1.56966168 6.81843503 12.45618753 3.99002040 6.82015755 11.08603023 1.58635424 6.82517316 9.70537364 3.98846822 6.82674954 9.70242763 8.78239392 6.82227518 8.32034759 6.38916271 6.83918949 6.93172523 8.78740947 6.81960119 11.08483030 6.39020140 6.82462174 7.27059184 3.38015151 9.56954951 7.28921101 4.95738918 9.14929565 5.16363326 4.15125364 9.36082044 3.78916832 4.93080877 9.32825065 6.65808840 4.19910290 9.53441149 4.16708210 4.05775973 9.12807257 8.47842339 4.55545079 11.80106106 6.50164453 5.75860788 12.36108635 7.13747465 4.37627891 12.39926732 -------------------------------------------------------------------------------------------------------- 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 4760 (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 : 9008 total energy-change (2. order) : 0.4203227E+04 (-0.2536991E+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 244, dipolmoment 0.000000 0.000000 -0.000311 electrons x Angstroem Tr[quadrupol] -14399.385324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65120068 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399014.13461880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44231620 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00415695 eigenvalues EBANDS = 2463.30699081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4203.22660521 eV energy without entropy = 4203.22244826 energy(sigma->0) = 4203.22521956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4310448E+04 (-0.3912242E+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 244, dipolmoment 0.000000 0.000000 -0.000311 electrons x Angstroem Tr[quadrupol] -14399.385324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65120068 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399014.13461880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44231620 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00057338 eigenvalues EBANDS = -1847.13707089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.22104006 eV energy without entropy = -107.22161344 energy(sigma->0) = -107.22123119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3204897E+03 (-0.2993726E+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 244, dipolmoment 0.000000 0.000000 -0.000311 electrons x Angstroem Tr[quadrupol] -14399.385324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65120068 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399014.13461880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44231620 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01364466 eigenvalues EBANDS = -2167.63988928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.71078717 eV energy without entropy = -427.72443183 energy(sigma->0) = -427.71533539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8407330E+01 (-0.8315927E+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 244, dipolmoment 0.000000 0.000000 -0.000311 electrons x Angstroem Tr[quadrupol] -14399.385324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65120068 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399014.13461880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44231620 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01502907 eigenvalues EBANDS = -2176.04860386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.11811733 eV energy without entropy = -436.13314640 energy(sigma->0) = -436.12312702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2720489E+00 (-0.2714234E+00) number of electron 674.0000013 magnetization 69.8712491 augmentation part 188.3364061 magnetization 53.6536993 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000311 electrons x Angstroem Tr[quadrupol] -14399.385324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97564E+01 rms(broyden)= 0.97560E+01 rms(prec ) = 0.98337E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65120068 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399014.13461880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44231620 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01503930 eigenvalues EBANDS = -2176.32066299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.39016623 eV energy without entropy = -436.40520553 energy(sigma->0) = -436.39517933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.5149518E+02 (-0.1108783E+02) number of electron 674.0000014 magnetization 67.2924534 augmentation part 199.5810723 magnetization 48.3110836 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.447993 electrons x Angstroem Tr[quadrupol] -14384.618855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005872 eV added-field ion interaction 6.755105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72229E+01 rms(broyden)= 0.72222E+01 rms(prec ) = 0.75266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40141295 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398151.72170342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51668789 PAW double counting = 51887.87441068 -50179.56982605 entropy T*S EENTRO = -0.02291245 eigenvalues EBANDS = -2909.47769216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.89498688 eV energy without entropy = -384.87207443 energy(sigma->0) = -384.88734939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10082 total energy-change (2. order) :-0.1134589E+03 (-0.1473581E+02) number of electron 674.0000014 magnetization 64.0586251 augmentation part 192.2938317 magnetization 51.2371018 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.673975 electrons x Angstroem Tr[quadrupol] -14421.919877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.209181 eV added-field ion interaction -72.232427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90605E+01 rms(broyden)= 0.90598E+01 rms(prec ) = 0.10472E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7998 1.2713 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.21057139 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -399297.58431081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.48313292 PAW double counting = 55795.26931832 -54119.61376281 entropy T*S EENTRO = 0.00474924 eigenvalues EBANDS = -1749.22819905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.35386513 eV energy without entropy = -498.35861437 energy(sigma->0) = -498.35544821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) : 0.1169997E+02 (-0.9046779E+01) number of electron 674.0000014 magnetization 62.2312965 augmentation part 197.7493028 magnetization 50.4358262 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.258654 electrons x Angstroem Tr[quadrupol] -14409.299172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.149248 eV added-field ion interaction 87.969296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81563E+01 rms(broyden)= 0.81560E+01 rms(prec ) = 0.10963E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 1.6770 0.4680 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.47222806 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398545.74264101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.12732772 PAW double counting = 59378.57130095 -57741.35340911 entropy T*S EENTRO = -0.00511482 eigenvalues EBANDS = -2617.82822246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -486.65389499 eV energy without entropy = -486.64878017 energy(sigma->0) = -486.65219005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.2402839E+01 (-0.5611657E+01) number of electron 674.0000014 magnetization 59.5425063 augmentation part 199.4802803 magnetization 44.9039848 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -3.095578 electrons x Angstroem Tr[quadrupol] -14393.263465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.280344 eV added-field ion interaction -92.857316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81344E+01 rms(broyden)= 0.81340E+01 rms(prec ) = 0.11456E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8132 2.2488 0.6224 0.2679 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.51451933 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398381.59431129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.42490342 PAW double counting = 60882.09033727 -59261.19951298 entropy T*S EENTRO = 0.01038021 eigenvalues EBANDS = -2584.60200771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.25105607 eV energy without entropy = -484.26143629 energy(sigma->0) = -484.25451615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.9551530E+02 (-0.4593388E+01) number of electron 674.0000014 magnetization 58.3285204 augmentation part 201.6157606 magnetization 44.1490461 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.079575 electrons x Angstroem Tr[quadrupol] -14404.124477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034097 eV added-field ion interaction 42.046932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43245E+01 rms(broyden)= 0.43239E+01 rms(prec ) = 0.49639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.0854 0.6442 0.6442 0.2176 0.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.66501488 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398544.19321962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14892978 PAW double counting = 62720.84864144 -61118.82897915 entropy T*S EENTRO = -0.02220518 eigenvalues EBANDS = -2447.45857850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.73576068 eV energy without entropy = -388.71355549 energy(sigma->0) = -388.72835895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9873 total energy-change (2. order) : 0.1254939E+02 (-0.1526457E+01) number of electron 674.0000014 magnetization 57.3697314 augmentation part 201.0230117 magnetization 40.6653731 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.065688 electrons x Angstroem Tr[quadrupol] -14404.959971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -2.754398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26769E+01 rms(broyden)= 0.26766E+01 rms(prec ) = 0.29010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 2.1188 0.5858 0.5858 0.4735 0.2261 0.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89765555 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398623.00154679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.27300834 PAW double counting = 61960.73757630 -60346.97142737 entropy T*S EENTRO = -0.00706322 eigenvalues EBANDS = -2321.21920803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18636956 eV energy without entropy = -376.17930634 energy(sigma->0) = -376.18401515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.1437093E+01 (-0.5329561E+00) number of electron 674.0000014 magnetization 56.1459858 augmentation part 201.1917080 magnetization 41.1098109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035811 electrons x Angstroem Tr[quadrupol] -14402.743398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.287905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19489E+01 rms(broyden)= 0.19485E+01 rms(prec ) = 0.22269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 1.9796 0.7517 0.7517 0.5643 0.1033 0.2258 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94004684 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398589.81776245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08052608 PAW double counting = 62009.96615068 -60396.07207390 entropy T*S EENTRO = 0.00325642 eigenvalues EBANDS = -2355.95405608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.74927675 eV energy without entropy = -374.75253317 energy(sigma->0) = -374.75036222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.5243085E+00 (-0.2614451E+00) number of electron 674.0000014 magnetization 55.3997124 augmentation part 201.0661089 magnetization 40.5339881 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.052898 electrons x Angstroem Tr[quadrupol] -14401.403208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -2.218091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16546E+01 rms(broyden)= 0.16545E+01 rms(prec ) = 0.17682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 1.8829 0.8279 0.8279 0.4491 0.4491 0.1033 0.2301 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43400705 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398569.54328259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.13953578 PAW double counting = 61762.04276971 -60144.60248196 entropy T*S EENTRO = -0.00712251 eigenvalues EBANDS = -2375.79302938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.22496823 eV energy without entropy = -374.21784572 energy(sigma->0) = -374.22259406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.7224572E+00 (-0.1068784E+00) number of electron 674.0000014 magnetization 53.3295568 augmentation part 200.9560519 magnetization 37.5617783 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.136027 electrons x Angstroem Tr[quadrupol] -14401.148614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -5.297937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11435E+01 rms(broyden)= 0.11435E+01 rms(prec ) = 0.11663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 1.9381 0.9405 0.9405 0.5095 0.5095 0.3157 0.1033 0.2160 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.35370168 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398572.66158117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98679862 PAW double counting = 61599.39846590 -59979.67303483 entropy T*S EENTRO = -0.01649581 eigenvalues EBANDS = -2371.43991547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.94742540 eV energy without entropy = -374.93092959 energy(sigma->0) = -374.94192680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.3810276E+01 (-0.7885855E-01) number of electron 674.0000014 magnetization 50.4727240 augmentation part 200.8724369 magnetization 34.7199942 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.224915 electrons x Angstroem Tr[quadrupol] -14401.871819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction -7.417794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98607E+00 rms(broyden)= 0.98605E+00 rms(prec ) = 0.10559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6979 1.8933 1.2365 1.2365 0.6138 0.6138 0.5504 0.3135 0.1033 0.2246 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.23290547 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398604.35448205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.41739586 PAW double counting = 61584.70622854 -59964.08321651 entropy T*S EENTRO = -0.01558238 eigenvalues EBANDS = -2339.76558553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.75770094 eV energy without entropy = -378.74211856 energy(sigma->0) = -378.75250681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.6371083E+01 (-0.1694324E+00) number of electron 674.0000014 magnetization 47.5130348 augmentation part 200.5552372 magnetization 32.3376926 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.214991 electrons x Angstroem Tr[quadrupol] -14402.828483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001352 eV added-field ion interaction -12.222117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10161E+01 rms(broyden)= 0.10161E+01 rms(prec ) = 0.10774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.7788 1.4570 1.4570 0.7536 0.5844 0.5844 0.1033 0.3175 0.3175 0.2209 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42871060 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398652.14149168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.60159215 PAW double counting = 61447.34797885 -59824.43176069 entropy T*S EENTRO = -0.00315363 eigenvalues EBANDS = -2292.03529534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.12878408 eV energy without entropy = -385.12563045 energy(sigma->0) = -385.12773287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.4555187E+01 (-0.1416829E+00) number of electron 674.0000014 magnetization 45.6325540 augmentation part 200.2890657 magnetization 31.1419939 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.152907 electrons x Angstroem Tr[quadrupol] -14404.084063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000684 eV added-field ion interaction -9.605097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90796E+00 rms(broyden)= 0.90794E+00 rms(prec ) = 0.97251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6979 1.7628 1.5080 1.5080 0.8541 0.5889 0.5889 0.4726 0.1033 0.3403 0.1923 0.2280 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04639849 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398693.32624871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06170129 PAW double counting = 61292.55327353 -59667.48180984 entropy T*S EENTRO = -0.00834129 eigenvalues EBANDS = -2257.63358047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.68397133 eV energy without entropy = -389.67563004 energy(sigma->0) = -389.68119090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.1913469E+01 (-0.4394464E-01) number of electron 674.0000014 magnetization 43.8010203 augmentation part 200.2089036 magnetization 29.6881171 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.112297 electrons x Angstroem Tr[quadrupol] -14404.573340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -7.389209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76518E+00 rms(broyden)= 0.76517E+00 rms(prec ) = 0.81967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 1.6192 1.5681 1.5681 0.8931 0.6787 0.6787 0.4486 0.4486 0.1033 0.2874 0.1938 0.2206 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26260200 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398708.66853898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.87795134 PAW double counting = 61262.19205210 -59636.86890824 entropy T*S EENTRO = -0.01392201 eigenvalues EBANDS = -2245.48331242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59744053 eV energy without entropy = -391.58351852 energy(sigma->0) = -391.59279986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.1690141E+01 (-0.4239574E-01) number of electron 674.0000014 magnetization 40.7336450 augmentation part 200.1483806 magnetization 26.9908973 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.134346 electrons x Angstroem Tr[quadrupol] -14404.829979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -9.240840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63081E+00 rms(broyden)= 0.63079E+00 rms(prec ) = 0.64916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 2.1492 2.1492 0.9650 0.9650 0.8690 0.8690 0.5179 0.5179 0.1033 0.3092 0.2933 0.1930 0.2220 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41081171 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398720.46119677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.73261693 PAW double counting = 61247.26220607 -59621.99403930 entropy T*S EENTRO = -0.01656947 eigenvalues EBANDS = -2232.32604612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.28758130 eV energy without entropy = -393.27101182 energy(sigma->0) = -393.28205814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.3592902E+01 (-0.8998704E-01) number of electron 674.0000014 magnetization 38.7501425 augmentation part 200.0808529 magnetization 25.8721570 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.241995 electrons x Angstroem Tr[quadrupol] -14405.300524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001713 eV added-field ion interaction -17.367392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62147E+00 rms(broyden)= 0.62145E+00 rms(prec ) = 0.68091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7331 2.2585 2.2585 1.0352 1.0352 0.8510 0.8510 0.5015 0.5015 0.1033 0.3606 0.3606 0.2528 0.2242 0.1934 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28307437 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398739.31985528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.25663187 PAW double counting = 61204.12897361 -59578.96154728 entropy T*S EENTRO = -0.01983468 eigenvalues EBANDS = -2206.35256114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.88048286 eV energy without entropy = -396.86064818 energy(sigma->0) = -396.87387130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.2093011E+01 (-0.4206110E-01) number of electron 674.0000014 magnetization 33.9288284 augmentation part 200.0455156 magnetization 21.8187341 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.302524 electrons x Angstroem Tr[quadrupol] -14405.994833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002677 eV added-field ion interaction -19.906214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56012E+00 rms(broyden)= 0.56011E+00 rms(prec ) = 0.62292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 2.4794 2.4794 1.2694 1.2694 0.8180 0.8180 0.6274 0.6274 0.5244 0.1033 0.3560 0.3056 0.2556 0.2229 0.1932 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.74328785 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398751.58556990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.75342618 PAW double counting = 61191.02935507 -59566.20598722 entropy T*S EENTRO = -0.02136777 eigenvalues EBANDS = -2191.79127388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.97349399 eV energy without entropy = -398.95212622 energy(sigma->0) = -398.96637140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13044 total energy-change (2. order) :-0.5557489E+01 (-0.2017040E+00) number of electron 674.0000014 magnetization 32.7663151 augmentation part 199.3113670 magnetization 22.2547770 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.376465 electrons x Angstroem Tr[quadrupol] -14407.754289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004146 eV added-field ion interaction -21.401849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90383E+00 rms(broyden)= 0.90205E+00 rms(prec ) = 0.10352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7585 2.5399 2.5399 1.3141 1.3141 0.7834 0.7834 0.6254 0.6254 0.5715 0.1033 0.3458 0.3203 0.2590 0.2229 0.1931 0.2076 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.24618467 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398773.96546052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58400814 PAW double counting = 61140.93346447 -59516.87608997 entropy T*S EENTRO = -0.00739323 eigenvalues EBANDS = -2168.55033235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.53098311 eV energy without entropy = -404.52358988 energy(sigma->0) = -404.52851870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) : 0.1866283E+00 (-0.2305822E-01) number of electron 674.0000014 magnetization 26.1427268 augmentation part 200.0206801 magnetization 16.6012362 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.259589 electrons x Angstroem Tr[quadrupol] -14407.093825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001971 eV added-field ion interaction -13.208480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47424E+00 rms(broyden)= 0.47205E+00 rms(prec ) = 0.48339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8620 4.6125 2.1283 1.4903 1.4903 0.8556 0.8556 0.6269 0.6269 0.5405 0.5405 0.3200 0.3200 0.1033 0.2490 0.2236 0.1933 0.2066 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44172865 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398748.45765005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.79945592 PAW double counting = 61096.04881177 -59472.01138434 entropy T*S EENTRO = -0.00594147 eigenvalues EBANDS = -2202.26401094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.34435480 eV energy without entropy = -404.33841332 energy(sigma->0) = -404.34237431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14072 total energy-change (2. order) :-0.5888606E+01 (-0.2318541E+00) number of electron 674.0000014 magnetization 22.9993240 augmentation part 199.2252823 magnetization 15.8091982 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.384055 electrons x Angstroem Tr[quadrupol] -14409.073432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004315 eV added-field ion interaction -18.395674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87546E+00 rms(broyden)= 0.87428E+00 rms(prec ) = 0.10023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 5.0938 2.1414 1.5300 1.5300 0.8616 0.8616 0.6710 0.6710 0.5490 0.5490 0.3255 0.3255 0.1033 0.2524 0.2227 0.1933 0.2075 0.1615 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25219087 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398774.30014592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05351188 PAW double counting = 61068.12373538 -59445.13901142 entropy T*S EENTRO = -0.03077511 eigenvalues EBANDS = -2171.29710241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23296106 eV energy without entropy = -410.20218595 energy(sigma->0) = -410.22270269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12119 total energy-change (2. order) :-0.9068032E+00 (-0.5070956E-01) number of electron 674.0000014 magnetization 22.5215711 augmentation part 199.8847175 magnetization 17.2118446 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.309809 electrons x Angstroem Tr[quadrupol] -14408.571510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002808 eV added-field ion interaction -13.915048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57196E+00 rms(broyden)= 0.57039E+00 rms(prec ) = 0.59106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 5.0754 2.1177 1.5062 1.5062 0.8470 0.8470 0.6784 0.6784 0.5635 0.5635 0.2108 0.3254 0.3254 0.1033 0.2536 0.2229 0.2075 0.1932 0.1777 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.73432339 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398746.02911098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09365015 PAW double counting = 61031.27179192 -59408.76287518 entropy T*S EENTRO = -0.02751086 eigenvalues EBANDS = -2203.52466834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13976424 eV energy without entropy = -411.11225338 energy(sigma->0) = -411.13059395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.1154036E+01 (-0.3235152E-02) number of electron 674.0000014 magnetization 24.0047799 augmentation part 199.9007604 magnetization 18.9902425 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.312423 electrons x Angstroem Tr[quadrupol] -14408.637223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002856 eV added-field ion interaction -13.100320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57157E+00 rms(broyden)= 0.57149E+00 rms(prec ) = 0.59097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 5.2822 2.0494 1.4887 1.4887 0.9919 0.8168 0.8168 0.7350 0.7350 0.5691 0.5691 0.1033 0.3512 0.3006 0.2967 0.2504 0.2240 0.1933 0.2061 0.1702 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.54900419 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398743.75311145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95729078 PAW double counting = 61026.08176319 -59403.63330960 entropy T*S EENTRO = -0.02485491 eigenvalues EBANDS = -2206.57521768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29379981 eV energy without entropy = -412.26894490 energy(sigma->0) = -412.28551484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) : 0.5298387E+00 (-0.5584736E-02) number of electron 674.0000014 magnetization 23.9918083 augmentation part 199.6974332 magnetization 17.5492706 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.309550 electrons x Angstroem Tr[quadrupol] -14408.642897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002803 eV added-field ion interaction -12.056249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61652E+00 rms(broyden)= 0.61608E+00 rms(prec ) = 0.66120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8103 5.2904 2.0490 1.4820 1.4820 0.9330 0.8248 0.8248 0.7262 0.7262 0.5740 0.5740 0.3582 0.3049 0.3049 0.1033 0.2516 0.2238 0.1933 0.2063 0.1704 0.1207 0.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59312769 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398748.69404481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47937358 PAW double counting = 61051.56337459 -59429.12390278 entropy T*S EENTRO = -0.03578292 eigenvalues EBANDS = -2202.65074214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76396112 eV energy without entropy = -411.72817820 energy(sigma->0) = -411.75203348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.7046949E-01 (-0.6403365E-03) number of electron 674.0000014 magnetization 25.7242104 augmentation part 199.7441215 magnetization 19.4128125 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.309154 electrons x Angstroem Tr[quadrupol] -14408.674351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002796 eV added-field ion interaction -12.040825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59274E+00 rms(broyden)= 0.59274E+00 rms(prec ) = 0.63054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 5.2841 1.7870 2.0046 1.4819 1.4819 0.8640 0.8640 0.7224 0.7224 0.5605 0.5605 0.4186 0.3224 0.3224 0.3008 0.1033 0.2529 0.2234 0.1933 0.2066 0.1766 0.1705 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60855896 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398748.93777295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54407274 PAW double counting = 61050.73997696 -59428.28134430 entropy T*S EENTRO = -0.03619894 eigenvalues EBANDS = -2202.43541977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69349163 eV energy without entropy = -411.65729269 energy(sigma->0) = -411.68142532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12630 total energy-change (2. order) : 0.6244682E+00 (-0.7808949E-02) number of electron 674.0000014 magnetization 28.1296961 augmentation part 199.6889031 magnetization 20.5368990 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.327005 electrons x Angstroem Tr[quadrupol] -14408.760507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003128 eV added-field ion interaction -12.736072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59856E+00 rms(broyden)= 0.59851E+00 rms(prec ) = 0.64804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 5.5124 2.9053 1.9344 1.5190 1.5190 0.9536 0.9536 0.6870 0.6870 0.5883 0.5883 0.5173 0.5173 0.2180 0.3226 0.3226 0.1033 0.2739 0.2516 0.2236 0.1933 0.2065 0.1704 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91297952 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398756.69471000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16256317 PAW double counting = 61077.46553615 -59455.00201800 entropy T*S EENTRO = -0.03425538 eigenvalues EBANDS = -2193.98375453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06902341 eV energy without entropy = -411.03476803 energy(sigma->0) = -411.05760495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14188 total energy-change (2. order) : 0.2973694E+00 (-0.1177330E-01) number of electron 674.0000014 magnetization 30.5382393 augmentation part 199.4684109 magnetization 21.4135677 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.379671 electrons x Angstroem Tr[quadrupol] -14409.058188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004217 eV added-field ion interaction -14.787291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73876E+00 rms(broyden)= 0.73844E+00 rms(prec ) = 0.84307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 5.7796 4.1054 1.8933 1.5789 1.5789 1.0575 1.0575 0.6952 0.6952 0.6018 0.6018 0.5914 0.5914 0.2230 0.3265 0.3265 0.1033 0.2910 0.2524 0.2235 0.1933 0.2063 0.2162 0.1704 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.86067189 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398766.71378039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63494174 PAW double counting = 61123.33745195 -59501.17776843 entropy T*S EENTRO = -0.01793365 eigenvalues EBANDS = -2181.79987284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77165406 eV energy without entropy = -410.75372041 energy(sigma->0) = -410.76567618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14995 total energy-change (2. order) : 0.4876678E+00 (-0.1990677E-01) number of electron 674.0000014 magnetization 33.9704778 augmentation part 199.5690280 magnetization 25.0147517 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.421919 electrons x Angstroem Tr[quadrupol] -14409.168445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005208 eV added-field ion interaction -17.691630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71629E+00 rms(broyden)= 0.71498E+00 rms(prec ) = 0.80437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 5.4937 5.6127 1.8953 1.6201 1.6201 1.0978 1.0978 0.7101 0.7101 0.6164 0.6164 0.6004 0.6004 0.2223 0.3315 0.3315 0.1033 0.2988 0.2556 0.2448 0.2237 0.2064 0.1933 0.1703 0.1757 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.95534194 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398768.34264541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49453226 PAW double counting = 61162.16139963 -59540.42162742 entropy T*S EENTRO = -0.00862097 eigenvalues EBANDS = -2177.22700199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28398629 eV energy without entropy = -410.27536532 energy(sigma->0) = -410.28111264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13977 total energy-change (2. order) : 0.5492343E+00 (-0.1077041E-01) number of electron 674.0000014 magnetization 29.7406733 augmentation part 199.6945943 magnetization 20.1643030 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.403477 electrons x Angstroem Tr[quadrupol] -14408.722315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004763 eV added-field ion interaction -16.918321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75800E+00 rms(broyden)= 0.75781E+00 rms(prec ) = 0.81564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 6.4682 3.5775 1.8318 1.6074 1.6074 1.1106 1.1106 0.5048 0.7037 0.7037 0.6417 0.6417 0.5933 0.5933 0.2216 0.3517 0.3174 0.3174 0.1033 0.2665 0.2514 0.2236 0.2065 0.1933 0.1703 0.1844 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.72909617 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398759.11778989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30309274 PAW double counting = 61192.83813724 -59571.26197871 entropy T*S EENTRO = 0.00071489 eigenvalues EBANDS = -2187.33066013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73475202 eV energy without entropy = -409.73546691 energy(sigma->0) = -409.73499032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13746 total energy-change (2. order) :-0.1499801E+01 (-0.1454096E-01) number of electron 674.0000014 magnetization 24.0194230 augmentation part 199.6797152 magnetization 15.4831784 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.413128 electrons x Angstroem Tr[quadrupol] -14409.002679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004993 eV added-field ion interaction -17.323008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66554E+00 rms(broyden)= 0.66553E+00 rms(prec ) = 0.73095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 8.3746 1.8643 1.8643 1.9231 1.6383 1.6383 1.1687 1.1687 0.7155 0.7155 0.6213 0.6213 0.6134 0.6134 0.2218 0.4912 0.1033 0.3265 0.3182 0.3182 0.2640 0.2512 0.2236 0.2065 0.1933 0.1703 0.1845 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.32417827 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398756.28609458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60909950 PAW double counting = 61157.39147432 -59535.89617075 entropy T*S EENTRO = -0.00515160 eigenvalues EBANDS = -2189.47652360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23455277 eV energy without entropy = -411.22940117 energy(sigma->0) = -411.23283557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15642 total energy-change (2. order) :-0.1182359E+01 (-0.4141750E-01) number of electron 674.0000014 magnetization 18.4529584 augmentation part 199.7049353 magnetization 12.0465411 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.387490 electrons x Angstroem Tr[quadrupol] -14407.856722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004393 eV added-field ion interaction -30.121534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62617E+00 rms(broyden)= 0.62616E+00 rms(prec ) = 0.68708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 10.6542 2.0423 2.0423 2.0651 1.7025 1.7025 1.2262 1.2262 0.7248 0.7248 0.6859 0.6859 0.5678 0.5678 0.5354 0.2219 0.3857 0.1033 0.3215 0.3215 0.2927 0.2577 0.2515 0.2236 0.2065 0.1933 0.1703 0.1837 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.52625286 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398723.44468989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08151321 PAW double counting = 61089.02743908 -59467.52200832 entropy T*S EENTRO = -0.02300990 eigenvalues EBANDS = -2209.16704488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41691217 eV energy without entropy = -412.39390227 energy(sigma->0) = -412.40924220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15438 total energy-change (2. order) :-0.1137545E+01 (-0.2905225E-01) number of electron 674.0000014 magnetization 14.0327829 augmentation part 200.0819678 magnetization 9.6279319 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.299093 electrons x Angstroem Tr[quadrupol] -14406.979554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002617 eV added-field ion interaction -17.003271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56547E+00 rms(broyden)= 0.56398E+00 rms(prec ) = 0.57651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 12.8604 2.0525 2.0525 2.0532 1.7446 1.7446 1.2659 1.2659 0.7563 0.7563 0.6654 0.6654 0.5446 0.5446 0.5075 0.5075 0.2219 0.1033 0.3349 0.3100 0.3100 0.2671 0.2527 0.2244 0.2258 0.2065 0.1933 0.1703 0.1837 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.64629208 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398669.37828816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69573095 PAW double counting = 61021.48731893 -59399.76842953 entropy T*S EENTRO = -0.02702211 eigenvalues EBANDS = -2276.31469548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55445766 eV energy without entropy = -413.52743554 energy(sigma->0) = -413.54545029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14248 total energy-change (2. order) :-0.1102249E+01 (-0.1240947E-01) number of electron 674.0000014 magnetization 9.1958523 augmentation part 200.0931188 magnetization 6.6319416 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.280024 electrons x Angstroem Tr[quadrupol] -14406.412311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002294 eV added-field ion interaction -21.767657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54873E+00 rms(broyden)= 0.54866E+00 rms(prec ) = 0.55787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 14.7908 2.0204 2.0204 2.0114 1.7408 1.7408 1.3071 1.3071 0.7825 0.7825 0.6317 0.6317 0.5724 0.5724 0.5311 0.5311 0.2219 0.1033 0.3586 0.3136 0.3136 0.2963 0.2577 0.2490 0.2236 0.2065 0.1933 0.1204 0.1832 0.1708 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.88222866 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398647.61884758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39419298 PAW double counting = 61002.82951101 -59381.18854245 entropy T*S EENTRO = -0.00098174 eigenvalues EBANDS = -2293.05890365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65670709 eV energy without entropy = -414.65572535 energy(sigma->0) = -414.65637985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13302 total energy-change (2. order) :-0.5689005E+00 (-0.9607589E-02) number of electron 674.0000014 magnetization 7.8439756 augmentation part 200.1098413 magnetization 6.3536910 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.327021 electrons x Angstroem Tr[quadrupol] -14406.805312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003129 eV added-field ion interaction -15.663822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37800E+00 rms(broyden)= 0.37800E+00 rms(prec ) = 0.38712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 15.2849 2.0220 2.0220 1.9969 1.7274 1.7274 1.3229 1.3229 0.7859 0.7859 0.6296 0.6296 0.5380 0.5380 0.5449 0.2219 0.4439 0.3605 0.3317 0.3317 0.1033 0.3028 0.2646 0.2646 0.2542 0.2235 0.2065 0.1933 0.1204 0.1841 0.1704 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98522877 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398636.10617405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60092834 PAW double counting = 60998.26188341 -59376.82368554 entropy T*S EENTRO = 0.01810055 eigenvalues EBANDS = -2310.26652470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22560755 eV energy without entropy = -415.24370809 energy(sigma->0) = -415.23164106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.2852928E+00 (-0.1308071E-02) number of electron 674.0000014 magnetization 7.4411290 augmentation part 200.1133024 magnetization 6.1283977 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.335872 electrons x Angstroem Tr[quadrupol] -14407.009273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003300 eV added-field ion interaction -11.077198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30648E+00 rms(broyden)= 0.30648E+00 rms(prec ) = 0.31449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 15.6072 2.0714 2.0714 1.9316 1.7542 1.7542 1.3308 1.3308 0.7744 0.7744 0.6258 0.6258 0.6505 0.6505 0.5581 0.5581 0.5510 0.5053 0.2219 0.1033 0.3505 0.3147 0.3147 0.2906 0.2573 0.2503 0.2236 0.2065 0.1933 0.1204 0.1837 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57168156 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398631.60986865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25921311 PAW double counting = 61002.21949229 -59380.85448427 entropy T*S EENTRO = 0.01746196 eigenvalues EBANDS = -2319.21903198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51090032 eV energy without entropy = -415.52836228 energy(sigma->0) = -415.51672097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.1765320E+00 (-0.8058557E-03) number of electron 674.0000014 magnetization 5.3185156 augmentation part 200.1154662 magnetization 4.0657176 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.331192 electrons x Angstroem Tr[quadrupol] -14406.859341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003209 eV added-field ion interaction -8.946537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27434E+00 rms(broyden)= 0.27434E+00 rms(prec ) = 0.28116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 17.5212 1.8857 1.8857 1.8685 1.8685 1.7288 1.4736 1.4736 1.0487 1.0487 0.7703 0.7703 0.6530 0.6530 0.5835 0.5835 0.5567 0.5567 0.2219 0.3743 0.1033 0.3242 0.3242 0.2984 0.2813 0.2570 0.2510 0.2236 0.2065 0.1933 0.1204 0.1837 0.1704 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70243368 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398624.27209529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05230668 PAW double counting = 61019.43315988 -59398.13116905 entropy T*S EENTRO = 0.01547377 eigenvalues EBANDS = -2328.59217767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68743230 eV energy without entropy = -415.70290607 energy(sigma->0) = -415.69259023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12967 total energy-change (2. order) :-0.4078008E+00 (-0.3755612E-02) number of electron 674.0000014 magnetization 3.1129582 augmentation part 200.1361868 magnetization 2.2051241 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.302068 electrons x Angstroem Tr[quadrupol] -14405.764055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002669 eV added-field ion interaction -17.172435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18152E+00 rms(broyden)= 0.18152E+00 rms(prec ) = 0.18887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 19.3525 1.9608 1.9608 1.9812 1.9812 1.6555 1.6555 1.5374 1.0716 1.0716 0.7714 0.7714 0.6556 0.6556 0.5929 0.5929 0.5822 0.2219 0.5005 0.5005 0.1033 0.3322 0.3322 0.3075 0.2975 0.2574 0.2508 0.2236 0.2353 0.2065 0.1933 0.1204 0.1837 0.1704 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.47707580 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398599.34033767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49655372 PAW double counting = 61049.35864256 -59428.13281668 entropy T*S EENTRO = 0.00864768 eigenvalues EBANDS = -2345.06763424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09523315 eV energy without entropy = -416.10388084 energy(sigma->0) = -416.09811572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12410 total energy-change (2. order) :-0.1917954E+00 (-0.2690476E-02) number of electron 674.0000014 magnetization 0.9859697 augmentation part 200.1586974 magnetization 0.5129074 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.302499 electrons x Angstroem Tr[quadrupol] -14405.554852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002677 eV added-field ion interaction -9.976530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12714E+00 rms(broyden)= 0.12714E+00 rms(prec ) = 0.13510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 20.7846 2.2463 2.2463 2.0207 2.0207 1.6290 1.6290 1.3212 1.1142 1.1142 0.7756 0.7756 0.6770 0.6770 0.6043 0.6043 0.6142 0.5430 0.5430 0.2219 0.1033 0.3424 0.3327 0.3098 0.3098 0.2709 0.2575 0.2506 0.2236 0.1204 0.2065 0.1933 0.1703 0.1837 0.1648 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67297290 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398578.40366638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16042442 PAW double counting = 61060.50299348 -59439.26117856 entropy T*S EENTRO = 0.00287373 eigenvalues EBANDS = -2373.06608380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28702854 eV energy without entropy = -416.28990227 energy(sigma->0) = -416.28798645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12236 total energy-change (2. order) :-0.1379573E+00 (-0.2377698E-02) number of electron 674.0000014 magnetization 0.1506072 augmentation part 200.1821041 magnetization 0.1717442 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.280688 electrons x Angstroem Tr[quadrupol] -14404.692960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002305 eV added-field ion interaction -15.119478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10538E+00 rms(broyden)= 0.10537E+00 rms(prec ) = 0.11155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 21.0039 2.4500 2.4500 1.9326 1.9326 1.6253 1.6253 1.2374 1.1385 1.1385 0.7762 0.7762 0.6891 0.6891 0.6373 0.5923 0.5923 0.5394 0.5394 0.2219 0.3680 0.3680 0.1033 0.3151 0.3151 0.2781 0.2675 0.2526 0.2526 0.2236 0.2065 0.1933 0.1204 0.1837 0.1703 0.1646 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.53039661 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398557.23210763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89482316 PAW double counting = 61069.25407142 -59447.93364814 entropy T*S EENTRO = 0.00033695 eigenvalues EBANDS = -2389.04349387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42498583 eV energy without entropy = -416.42532278 energy(sigma->0) = -416.42509814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.8965568E-01 (-0.6847716E-03) number of electron 674.0000014 magnetization -0.4564798 augmentation part 200.1833668 magnetization -0.2133003 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.272908 electrons x Angstroem Tr[quadrupol] -14404.264814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002179 eV added-field ion interaction -17.143166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10288E+00 rms(broyden)= 0.10288E+00 rms(prec ) = 0.10846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 21.4327 2.6647 2.6647 1.6254 1.6254 1.8566 1.8566 1.1887 1.1887 1.1243 0.8530 0.8530 0.7434 0.7434 0.6439 0.6439 0.6717 0.5773 0.5773 0.2219 0.5116 0.4114 0.1033 0.3255 0.3255 0.3190 0.2981 0.2574 0.2574 0.2503 0.2236 0.2065 0.1933 0.1204 0.1837 0.1704 0.1647 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.50683471 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398547.66941876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77049334 PAW double counting = 61072.48997228 -59451.05957363 entropy T*S EENTRO = 0.00086268 eigenvalues EBANDS = -2396.65844780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51464150 eV energy without entropy = -416.51550418 energy(sigma->0) = -416.51492906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.1063102E+00 (-0.7341016E-03) number of electron 674.0000014 magnetization -1.2644295 augmentation part 200.1716185 magnetization -0.8707907 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.283559 electrons x Angstroem Tr[quadrupol] -14403.962003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002352 eV added-field ion interaction -17.812251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99010E-01 rms(broyden)= 0.99008E-01 rms(prec ) = 0.10147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 22.8446 2.8708 2.8708 1.6402 1.6402 1.7676 1.7676 1.4573 1.4573 1.0327 1.0327 0.7889 0.7889 0.6702 0.6702 0.6903 0.6903 0.6050 0.6050 0.5564 0.5564 0.2219 0.1033 0.3523 0.3268 0.3169 0.3169 0.2886 0.2236 0.2582 0.2530 0.2501 0.2065 0.1933 0.1204 0.1837 0.1704 0.1648 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.83757683 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398540.21071606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.65773375 PAW double counting = 61068.51551592 -59446.86519664 entropy T*S EENTRO = 0.00225566 eigenvalues EBANDS = -2403.66275681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62095169 eV energy without entropy = -416.62320735 energy(sigma->0) = -416.62170357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11764 total energy-change (2. order) :-0.1056666E+00 (-0.1309169E-02) number of electron 674.0000014 magnetization -1.5324527 augmentation part 200.1701273 magnetization -0.9877033 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.294989 electrons x Angstroem Tr[quadrupol] -14403.556611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002546 eV added-field ion interaction -18.530235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11667E+00 rms(broyden)= 0.11667E+00 rms(prec ) = 0.11905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 23.7464 2.8487 2.8487 1.6418 1.6418 1.7615 1.7615 1.6365 1.6365 1.0977 1.0977 0.7967 0.7967 0.6908 0.6908 0.6512 0.6512 0.6226 0.6226 0.6216 0.6216 0.2219 0.1033 0.3702 0.3474 0.3178 0.3178 0.2914 0.2848 0.2236 0.2581 0.2520 0.2492 0.2065 0.1933 0.1204 0.1837 0.1704 0.1648 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.11939900 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398529.14278418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.51550420 PAW double counting = 61066.45704257 -59444.61989130 entropy T*S EENTRO = 0.00534557 eigenvalues EBANDS = -2414.16586986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72661832 eV energy without entropy = -416.73196389 energy(sigma->0) = -416.72840017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.2690570E-01 (-0.5539527E-03) number of electron 674.0000014 magnetization -1.3862094 augmentation part 200.1260032 magnetization -0.7261357 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.307405 electrons x Angstroem Tr[quadrupol] -14403.444120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002765 eV added-field ion interaction -18.393004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11298E+00 rms(broyden)= 0.11286E+00 rms(prec ) = 0.11720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 24.0933 2.7484 2.2375 2.0453 2.0453 1.6366 1.6366 1.7899 1.7899 1.1536 1.1536 0.8200 0.8200 0.7331 0.7331 0.6931 0.6931 0.6388 0.6388 0.5895 0.5895 0.2219 0.4937 0.1033 0.3590 0.3429 0.3160 0.3160 0.2909 0.2236 0.2684 0.2568 0.2508 0.2469 0.2065 0.1933 0.1204 0.1837 0.1704 0.1648 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25641160 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398524.20881904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.45133714 PAW double counting = 61066.16249453 -59444.28464771 entropy T*S EENTRO = 0.00348593 eigenvalues EBANDS = -2419.23842213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75352401 eV energy without entropy = -416.75700994 energy(sigma->0) = -416.75468599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.2345068E-01 (-0.4556669E-03) number of electron 674.0000014 magnetization -1.5319878 augmentation part 199.9274206 magnetization -0.5295449 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.318584 electrons x Angstroem Tr[quadrupol] -14403.397824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002969 eV added-field ion interaction -18.111357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27105E+00 rms(broyden)= 0.27011E+00 rms(prec ) = 0.30981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 24.2724 3.1153 2.1019 2.1019 1.9206 1.8492 1.8492 1.6367 1.6367 1.1709 1.1709 0.8215 0.8215 0.7065 0.7065 0.6946 0.6946 0.6293 0.6293 0.5780 0.5780 0.2219 0.5144 0.1033 0.3497 0.3497 0.3141 0.3141 0.2822 0.2822 0.2569 0.2508 0.2455 0.2236 0.1204 0.2065 0.1933 0.1837 0.1704 0.1649 0.1662 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53785374 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398522.14187647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43053097 PAW double counting = 61063.30912311 -59441.38608716 entropy T*S EENTRO = 0.00164423 eigenvalues EBANDS = -2421.63279878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77697469 eV energy without entropy = -416.77861892 energy(sigma->0) = -416.77752277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) : 0.1156343E+00 (-0.3160074E-03) number of electron 674.0000014 magnetization -1.2062079 augmentation part 200.1701151 magnetization -0.6948341 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.303093 electrons x Angstroem Tr[quadrupol] -14403.091541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002688 eV added-field ion interaction -16.326385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13146E+00 rms(broyden)= 0.12967E+00 rms(prec ) = 0.13073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 24.2129 3.9069 2.1409 2.1409 1.9980 1.9980 1.6329 1.6329 1.5390 1.2395 1.2395 0.8579 0.8579 0.7959 0.7959 0.6796 0.6796 0.2219 0.6203 0.6203 0.6016 0.5605 0.5605 0.4607 0.1033 0.3457 0.3457 0.3152 0.3152 0.2846 0.2846 0.1204 0.2562 0.2507 0.2449 0.2236 0.1933 0.2065 0.2161 0.1837 0.1704 0.1649 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.32310708 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398513.51560520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53384448 PAW double counting = 61057.48925248 -59435.52157634 entropy T*S EENTRO = 0.00549293 eigenvalues EBANDS = -2432.08049150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66134040 eV energy without entropy = -416.66683333 energy(sigma->0) = -416.66317138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12181 total energy-change (2. order) :-0.1294790E+00 (-0.5953819E-03) number of electron 674.0000014 magnetization -0.9085184 augmentation part 200.1593848 magnetization -0.5003717 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.303402 electrons x Angstroem Tr[quadrupol] -14402.900062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002693 eV added-field ion interaction -15.437750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13038E+00 rms(broyden)= 0.13032E+00 rms(prec ) = 0.13082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 24.0855 4.2404 2.3366 2.3366 1.6320 1.6320 1.9247 1.9247 1.4017 1.3085 1.3085 0.8572 0.8572 0.8697 0.8697 0.6852 0.6852 0.6309 0.6309 0.6377 0.5708 0.5708 0.2219 0.5108 0.1033 0.3570 0.3339 0.3180 0.3180 0.2980 0.1204 0.2562 0.2562 0.2561 0.2561 0.2498 0.2507 0.2236 0.1933 0.2065 0.1837 0.1704 0.1648 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.21173697 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398508.52416913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.41499869 PAW double counting = 61058.91263736 -59436.90705914 entropy T*S EENTRO = 0.00382941 eigenvalues EBANDS = -2438.00742919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79081936 eV energy without entropy = -416.79464877 energy(sigma->0) = -416.79209583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11677 total energy-change (2. order) :-0.1534630E-01 (-0.3485327E-03) number of electron 674.0000014 magnetization -0.6634565 augmentation part 200.1446743 magnetization -0.3359427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.306336 electrons x Angstroem Tr[quadrupol] -14402.805333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002745 eV added-field ion interaction -14.673039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12668E+00 rms(broyden)= 0.12668E+00 rms(prec ) = 0.12697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 24.0618 4.0542 2.5210 2.0287 2.0287 1.5484 1.5484 1.5086 1.5086 0.2155 0.7671 0.7671 0.8316 0.8316 0.6662 0.6662 0.6147 0.6147 0.5689 0.5689 0.0724 0.3788 0.3788 0.4106 0.3667 0.3452 0.1585 0.1657 0.1708 0.1808 0.1840 0.1929 0.2063 0.3061 0.2963 0.2728 0.2503 0.2529 0.2529 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.97639512 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398505.87495717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40600050 PAW double counting = 61058.83954242 -59436.84008920 entropy T*S EENTRO = 0.00222665 eigenvalues EBANDS = -2441.41991966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80616566 eV energy without entropy = -416.80839231 energy(sigma->0) = -416.80690788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.6917691E-01 (-0.5738683E-03) number of electron 674.0000014 magnetization -0.7771854 augmentation part 200.1218685 magnetization -0.5023020 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.313265 electrons x Angstroem Tr[quadrupol] -14402.708098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002871 eV added-field ion interaction -14.070282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11677E+00 rms(broyden)= 0.11672E+00 rms(prec ) = 0.11909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 24.1645 5.9287 2.6961 2.0879 1.9410 1.9410 1.5468 1.5468 1.2001 1.2001 0.2170 0.7672 0.7672 0.7222 0.7222 0.6572 0.6572 0.6259 0.5728 0.5728 0.0725 0.4420 0.3744 0.3744 0.3938 0.3615 0.3517 0.1578 0.1657 0.1707 0.1797 0.1839 0.1930 0.2063 0.3038 0.2969 0.2499 0.2525 0.2525 0.2633 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.57902658 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398503.05638779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.33430381 PAW double counting = 61053.06781806 -59431.14969739 entropy T*S EENTRO = -0.00035782 eigenvalues EBANDS = -2444.75468368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87534256 eV energy without entropy = -416.87498474 energy(sigma->0) = -416.87522329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.6225868E-01 (-0.4703347E-03) number of electron 674.0000014 magnetization -0.8401067 augmentation part 200.0494330 magnetization -0.4071183 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.318702 electrons x Angstroem Tr[quadrupol] -14402.524317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002972 eV added-field ion interaction -13.363608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12171E+00 rms(broyden)= 0.12137E+00 rms(prec ) = 0.14080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 24.3722 7.1098 2.7250 2.1344 1.9572 1.9572 1.5498 1.5498 1.2526 1.2526 0.2169 0.7628 0.7628 0.7707 0.7707 0.6659 0.6659 0.5748 0.5748 0.5283 0.5283 0.0681 0.4160 0.3776 0.3776 0.3674 0.3434 0.3434 0.1592 0.1658 0.1706 0.1804 0.1843 0.1928 0.2063 0.3018 0.2996 0.2507 0.2520 0.2520 0.2625 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28559977 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398497.38893513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25937554 PAW double counting = 61054.12990584 -59432.22780641 entropy T*S EENTRO = -0.00304405 eigenvalues EBANDS = -2451.09733247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93760124 eV energy without entropy = -416.93455719 energy(sigma->0) = -416.93658656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.4124933E-01 (-0.1871116E-03) number of electron 674.0000014 magnetization -0.9251180 augmentation part 200.0384566 magnetization -0.4643037 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.318410 electrons x Angstroem Tr[quadrupol] -14402.440117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002966 eV added-field ion interaction -12.401317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13041E+00 rms(broyden)= 0.13037E+00 rms(prec ) = 0.15210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 24.5941 7.8072 2.7178 2.2742 1.9313 1.9313 1.5615 1.5615 1.3454 1.3454 0.2189 0.7704 0.7704 0.8374 0.8374 0.6751 0.6751 0.5658 0.5658 0.5533 0.5533 0.5432 0.0737 0.3460 0.3460 0.3793 0.3625 0.3475 0.1603 0.1659 0.1708 0.1810 0.1860 0.1933 0.2062 0.3035 0.2978 0.2530 0.2530 0.2500 0.2691 0.2572 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24789687 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398493.91400527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21267801 PAW double counting = 61055.49328814 -59433.59352680 entropy T*S EENTRO = -0.00317928 eigenvalues EBANDS = -2455.52663790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97885057 eV energy without entropy = -416.97567129 energy(sigma->0) = -416.97779081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.2039920E-01 (-0.1069739E-03) number of electron 674.0000014 magnetization -1.0344482 augmentation part 200.0522801 magnetization -0.5931522 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.311894 electrons x Angstroem Tr[quadrupol] -14401.647800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002846 eV added-field ion interaction -24.245054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13244E+00 rms(broyden)= 0.13244E+00 rms(prec ) = 0.14941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 24.7871 8.5131 2.6081 2.6081 1.5351 1.5351 1.8504 1.8504 1.4710 1.4710 0.2329 0.8612 0.8612 0.7923 0.7923 0.6726 0.6726 0.6139 0.6139 0.5834 0.5834 0.5290 0.0903 0.3735 0.3563 0.3563 0.3538 0.2720 0.2720 0.1555 0.1712 0.1664 0.1823 0.1885 0.1975 0.2064 0.3010 0.3010 0.2634 0.2634 0.2686 0.2595 0.2495 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.40428029 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398491.22819470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.18468929 PAW double counting = 61056.54833735 -59434.66263280 entropy T*S EENTRO = -0.00291014 eigenvalues EBANDS = -2446.34745472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99924976 eV energy without entropy = -416.99633962 energy(sigma->0) = -416.99827971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.3825416E-02 (-0.1376858E-03) number of electron 674.0000014 magnetization -1.1083327 augmentation part 199.9701181 magnetization -0.4607620 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.318110 electrons x Angstroem Tr[quadrupol] -14401.270531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002960 eV added-field ion interaction -30.423046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18656E+00 rms(broyden)= 0.18633E+00 rms(prec ) = 0.22456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 21.6196 7.3231 2.6548 2.0844 1.4820 1.4820 1.6934 1.6934 1.3902 0.1700 0.8171 0.8171 0.6646 0.6646 0.6779 0.6779 0.6595 0.6595 0.5909 0.0266 0.4478 0.4478 0.3660 0.3660 0.2198 0.2198 0.1618 0.1710 0.1663 0.1837 0.2072 0.3327 0.3157 0.2861 0.2861 0.2418 0.2418 0.2506 0.2561 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.22617369 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398489.73520866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.17577099 PAW double counting = 61057.75669535 -59435.88886210 entropy T*S EENTRO = -0.00260268 eigenvalues EBANDS = -2441.63967745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00307518 eV energy without entropy = -417.00047250 energy(sigma->0) = -417.00220762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) : 0.8080382E-02 (-0.4496187E-04) number of electron 674.0000014 magnetization -1.0826738 augmentation part 199.9558633 magnetization -0.3854469 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.319861 electrons x Angstroem Tr[quadrupol] -14401.145748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002993 eV added-field ion interaction -33.453526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20047E+00 rms(broyden)= 0.20044E+00 rms(prec ) = 0.24223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 21.3900 7.4545 2.6716 2.1750 1.4826 1.4826 1.7315 1.7315 1.1200 1.1200 0.9828 0.6621 0.6621 0.7052 0.7052 0.1292 0.6274 0.6274 0.5420 0.4642 0.4642 0.0501 0.3900 0.3674 0.3482 0.1420 0.3228 0.3011 0.3011 0.1664 0.1713 0.1713 0.1837 0.2076 0.2804 0.2638 0.2396 0.2396 0.2541 0.2501 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.19566062 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398489.78184249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.18129454 PAW double counting = 61056.00500203 -59434.12809840 entropy T*S EENTRO = -0.00216231 eigenvalues EBANDS = -2438.56948446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99499480 eV energy without entropy = -416.99283249 energy(sigma->0) = -416.99427403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8761 total energy-change (2. order) : 0.7381476E-02 (-0.1836514E-04) number of electron 674.0000014 magnetization -1.0853566 augmentation part 199.9825504 magnetization -0.4547470 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.317703 electrons x Angstroem Tr[quadrupol] -14401.039408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002953 eV added-field ion interaction -35.123597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17767E+00 rms(broyden)= 0.17765E+00 rms(prec ) = 0.21344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 21.3837 7.4278 2.6231 2.1728 1.7293 1.7293 1.4108 1.4108 1.0872 1.0872 1.0058 0.6379 0.6379 0.7023 0.7023 0.1795 0.1795 0.6300 0.6300 0.5409 0.0331 0.4606 0.4606 0.3802 0.3684 0.1411 0.3488 0.3125 0.3054 0.3054 0.1664 0.1712 0.1712 0.1838 0.2071 0.2845 0.2503 0.2503 0.2636 0.2487 0.2424 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.52562957 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398488.80487056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.18634559 PAW double counting = 61056.69925891 -59434.82391916 entropy T*S EENTRO = -0.00280812 eigenvalues EBANDS = -2437.87188522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98761332 eV energy without entropy = -416.98480521 energy(sigma->0) = -416.98667728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7343 total energy-change (2. order) : 0.1369829E-02 (-0.5020778E-05) number of electron 674.0000014 magnetization -1.0429037 augmentation part 199.9760106 magnetization -0.3977328 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.317915 electrons x Angstroem Tr[quadrupol] -14400.974803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002957 eV added-field ion interaction -36.095556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18307E+00 rms(broyden)= 0.18307E+00 rms(prec ) = 0.22029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 21.3747 7.5174 2.6367 1.5197 2.1983 1.8087 1.8087 1.2820 1.2820 1.1951 1.1951 0.1802 0.8308 0.6554 0.6554 0.7099 0.7099 0.6386 0.6386 0.0556 0.5381 0.4898 0.4898 0.3240 0.3240 0.1341 0.3756 0.3756 0.1711 0.1664 0.1678 0.1837 0.2063 0.3441 0.3207 0.2991 0.2991 0.2762 0.2626 0.2559 0.2495 0.2477 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.55366726 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398488.65900108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.18774933 PAW double counting = 61056.71077962 -59434.83511619 entropy T*S EENTRO = -0.00269158 eigenvalues EBANDS = -2437.04626654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98624349 eV energy without entropy = -416.98355191 energy(sigma->0) = -416.98534630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) :-0.1872511E-01 (-0.7373995E-04) number of electron 674.0000014 magnetization -1.0254626 augmentation part 199.9648769 magnetization -0.3601704 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.328069 electrons x Angstroem Tr[quadrupol] -14400.997007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003149 eV added-field ion interaction -37.248499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19176E+00 rms(broyden)= 0.19176E+00 rms(prec ) = 0.23306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 21.4102 7.5563 1.9391 2.6045 2.2057 1.8069 1.8069 1.2265 1.2265 1.2228 1.2228 0.1864 0.6592 0.6592 0.8056 0.7424 0.7424 0.6470 0.6470 0.0211 0.5471 0.4428 0.4428 0.4250 0.4250 0.0999 0.3746 0.3746 0.1711 0.1657 0.1666 0.1837 0.2055 0.3421 0.2971 0.2971 0.2999 0.2999 0.2401 0.2446 0.2502 0.2558 0.2621 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.40053169 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398490.09563051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.17587288 PAW double counting = 61056.96485824 -59435.09310872 entropy T*S EENTRO = -0.00247531 eigenvalues EBANDS = -2434.45965254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00496860 eV energy without entropy = -417.00249329 energy(sigma->0) = -417.00414350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6668 total energy-change (2. order) :-0.1765098E-02 (-0.2583090E-05) number of electron 674.0000014 magnetization -0.8316639 augmentation part 199.9697952 magnetization -0.1814578 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.328734 electrons x Angstroem Tr[quadrupol] -14401.000369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003162 eV added-field ion interaction -37.324018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18707E+00 rms(broyden)= 0.18707E+00 rms(prec ) = 0.22727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 13.5642 5.7969 2.5268 2.5488 1.7319 1.7319 1.4470 1.4470 1.4655 1.2847 0.1666 0.7871 0.7871 0.8046 0.8046 0.7322 0.5990 0.5990 0.0340 0.5491 0.4454 0.1275 0.3927 0.3927 0.3189 0.3189 0.3496 0.3422 0.1839 0.1702 0.1659 0.1682 0.3025 0.2893 0.2711 0.2642 0.2408 0.2408 0.2510 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.32500015 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398490.23998702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.17469536 PAW double counting = 61057.00796293 -59435.13656572 entropy T*S EENTRO = -0.00260699 eigenvalues EBANDS = -2434.23986808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00673370 eV energy without entropy = -417.00412671 energy(sigma->0) = -417.00586470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12162 total energy-change (2. order) :-0.1916021E-01 (-0.2217411E-03) number of electron 674.0000014 magnetization -0.7577387 augmentation part 200.0076601 magnetization -0.2406602 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.336378 electrons x Angstroem Tr[quadrupol] -14401.092424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003310 eV added-field ion interaction -38.191915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15115E+00 rms(broyden)= 0.15108E+00 rms(prec ) = 0.18209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 13.6723 6.2502 3.2811 2.5593 1.7030 1.7030 1.6444 1.4216 1.4216 1.2441 0.8048 0.8048 0.8229 0.8229 0.1880 0.7271 0.6066 0.6066 0.5366 0.0340 0.4598 0.4577 0.1288 0.3815 0.3687 0.1693 0.1689 0.1661 0.1839 0.3495 0.2450 0.2450 0.3106 0.3026 0.3026 0.2744 0.2706 0.2706 0.2422 0.2488 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.45695437 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398492.98854583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.16322782 PAW double counting = 61056.80181366 -59434.93163957 entropy T*S EENTRO = -0.00339785 eigenvalues EBANDS = -2430.62894218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02589391 eV energy without entropy = -417.02249606 energy(sigma->0) = -417.02476129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.4103999E-01 (-0.2341423E-03) number of electron 674.0000014 magnetization -0.5238249 augmentation part 200.0462072 magnetization -0.1091427 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.348562 electrons x Angstroem Tr[quadrupol] -14401.122120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003554 eV added-field ion interaction -39.575195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12012E+00 rms(broyden)= 0.11999E+00 rms(prec ) = 0.14198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 13.7525 6.6204 5.5873 2.5969 1.7837 1.7837 1.8790 1.3859 1.3859 1.4052 0.8290 0.8290 0.1810 0.8232 0.7434 0.7434 0.6085 0.6085 0.5730 0.5730 0.0339 0.4390 0.1260 0.3454 0.3454 0.3687 0.3687 0.3549 0.1601 0.1655 0.1674 0.1796 0.1841 0.3111 0.2935 0.2868 0.2709 0.2324 0.2619 0.2528 0.2428 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.07343011 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398494.68135840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12947069 PAW double counting = 61058.62762517 -59436.76858371 entropy T*S EENTRO = -0.00314632 eigenvalues EBANDS = -2427.54900711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06693390 eV energy without entropy = -417.06378757 energy(sigma->0) = -417.06588512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14766 total energy-change (2. order) :-0.7951926E-01 (-0.1674525E-02) number of electron 674.0000014 magnetization -0.3731126 augmentation part 200.0514299 magnetization -0.0208681 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.384233 electrons x Angstroem Tr[quadrupol] -14401.400840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004319 eV added-field ion interaction -42.478860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10325E+00 rms(broyden)= 0.10322E+00 rms(prec ) = 0.12452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 13.7852 6.9294 6.9907 2.6499 1.7728 1.7728 1.9607 1.4146 1.4146 1.3976 0.8474 0.8474 0.1624 0.8295 0.6990 0.6990 0.6331 0.6331 0.6914 0.0333 0.5120 0.5101 0.4415 0.1198 0.3790 0.3675 0.3014 0.3014 0.1729 0.1639 0.1656 0.1677 0.1840 0.3200 0.2957 0.2957 0.2933 0.2686 0.2606 0.2606 0.2427 0.2427 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.16900071 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398502.69174597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06569275 PAW double counting = 61060.32627704 -59438.47795295 entropy T*S EENTRO = -0.00293664 eigenvalues EBANDS = -2416.63942378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14645316 eV energy without entropy = -417.14351652 energy(sigma->0) = -417.14547428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13101 total energy-change (2. order) :-0.3445809E-01 (-0.6555571E-03) number of electron 674.0000014 magnetization -0.2305313 augmentation part 200.0875821 magnetization 0.0008696 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.404317 electrons x Angstroem Tr[quadrupol] -14401.590698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004782 eV added-field ion interaction -43.492922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67663E-01 rms(broyden)= 0.67464E-01 rms(prec ) = 0.81198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 13.6488 8.5298 7.6406 2.6226 2.1663 1.7319 1.7319 1.4279 1.4279 1.3762 0.9245 0.9245 0.1565 0.7618 0.7618 0.8017 0.7561 0.5871 0.5871 0.6034 0.5341 0.0334 0.4450 0.3390 0.3390 0.3682 0.3682 0.3641 0.1581 0.1581 0.1636 0.1745 0.1668 0.1839 0.3059 0.3059 0.2932 0.2388 0.2388 0.2415 0.2515 0.2718 0.2612 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.15447545 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398507.60117124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.03647580 PAW double counting = 61059.97588806 -59438.12672537 entropy T*S EENTRO = -0.00173478 eigenvalues EBANDS = -2410.72275484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18091125 eV energy without entropy = -417.17917647 energy(sigma->0) = -417.18033299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12242 total energy-change (2. order) :-0.2146239E-01 (-0.3968221E-03) number of electron 674.0000014 magnetization -0.1993948 augmentation part 200.1054255 magnetization -0.0480047 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.422967 electrons x Angstroem Tr[quadrupol] -14401.695820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005234 eV added-field ion interaction -45.499157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48301E-01 rms(broyden)= 0.48153E-01 rms(prec ) = 0.58342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 11.1166 8.0213 2.7266 2.7266 1.4309 1.4309 1.5558 1.5558 1.0869 1.0869 1.1221 0.7784 0.7784 0.1267 0.7045 0.7045 0.6822 0.5222 0.5222 0.5458 0.0268 0.0813 0.4555 0.4124 0.1728 0.1656 0.1666 0.1841 0.3693 0.3394 0.3535 0.2337 0.2822 0.2805 0.2805 0.2420 0.2482 0.2651 0.2614 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.14778848 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398511.79110841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.02021544 PAW double counting = 61060.10579173 -59438.25344679 entropy T*S EENTRO = -0.00062815 eigenvalues EBANDS = -2404.53562161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20237364 eV energy without entropy = -417.20174548 energy(sigma->0) = -417.20216425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.2177416E-02 (-0.1464549E-04) number of electron 674.0000014 magnetization -0.0500762 augmentation part 200.1215451 magnetization 0.0584916 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.423541 electrons x Angstroem Tr[quadrupol] -14401.696840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005248 eV added-field ion interaction -45.560881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33514E-01 rms(broyden)= 0.33411E-01 rms(prec ) = 0.40554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 11.1115 7.7896 2.9964 2.9964 2.3429 1.3157 1.3157 1.2617 1.2617 1.1315 1.1315 0.9047 0.9047 0.1325 0.7377 0.7377 0.6576 0.6576 0.5457 0.5457 0.0267 0.0788 0.4628 0.4143 0.3986 0.3536 0.3424 0.1651 0.1669 0.1733 0.1840 0.2989 0.2835 0.2723 0.2723 0.2375 0.2418 0.2478 0.2609 0.2609 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.08605067 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398511.98229361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01967270 PAW double counting = 61059.40474587 -59437.54574813 entropy T*S EENTRO = 0.00034878 eigenvalues EBANDS = -2404.29196300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20455105 eV energy without entropy = -417.20489983 energy(sigma->0) = -417.20466731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.1057760E-01 (-0.1297463E-03) number of electron 674.0000014 magnetization -0.0225476 augmentation part 200.1292197 magnetization 0.0271885 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.433668 electrons x Angstroem Tr[quadrupol] -14401.826131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005502 eV added-field ion interaction -45.356355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23986E-01 rms(broyden)= 0.23917E-01 rms(prec ) = 0.29336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 11.1181 9.0124 3.0596 3.0596 2.4423 1.3277 1.3277 1.5678 1.5678 1.1966 0.9297 0.9297 0.9431 0.7645 0.7645 0.1200 0.6513 0.6513 0.5775 0.5775 0.4863 0.4863 0.0269 0.0748 0.4041 0.3579 0.3487 0.3221 0.1651 0.1669 0.1732 0.1837 0.2934 0.2838 0.2263 0.2752 0.2575 0.2575 0.2618 0.2493 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.29032231 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398514.77056692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01271020 PAW double counting = 61059.07024228 -59437.21388828 entropy T*S EENTRO = 0.00139448 eigenvalues EBANDS = -2401.70997839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21512865 eV energy without entropy = -417.21652313 energy(sigma->0) = -417.21559348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) :-0.4481907E-02 (-0.9577460E-04) number of electron 674.0000014 magnetization 0.0097605 augmentation part 200.1400505 magnetization 0.0454915 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.440264 electrons x Angstroem Tr[quadrupol] -14401.968445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005671 eV added-field ion interaction -44.732620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14638E-01 rms(broyden)= 0.14575E-01 rms(prec ) = 0.17097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 11.2708 9.3730 3.0723 3.0723 2.5362 1.3935 1.3935 1.7316 1.7316 1.1930 0.9610 0.9610 0.8534 0.1162 0.7031 0.7031 0.7254 0.7254 0.7044 0.5554 0.4966 0.4966 0.0270 0.0765 0.4240 0.3648 0.3576 0.1651 0.1669 0.1729 0.1839 0.3177 0.2280 0.2280 0.2797 0.2797 0.2928 0.2816 0.2762 0.2612 0.2547 0.2458 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.91388897 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398517.20246871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.00807976 PAW double counting = 61057.38254374 -59435.52527726 entropy T*S EENTRO = 0.00401016 eigenvalues EBANDS = -2399.90502288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21961056 eV energy without entropy = -417.22362071 energy(sigma->0) = -417.22094728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8925 total energy-change (2. order) :-0.2698256E-02 (-0.5377840E-04) number of electron 674.0000014 magnetization 0.0439636 augmentation part 200.1125129 magnetization -0.0255159 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.445674 electrons x Angstroem Tr[quadrupol] -14402.078521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005811 eV added-field ion interaction -43.952505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45883E-01 rms(broyden)= 0.45711E-01 rms(prec ) = 0.52950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 11.3309 9.5101 3.2709 3.2709 2.5457 1.4243 1.4243 1.7454 1.7454 1.1968 0.9106 0.9106 0.0925 0.8391 0.7438 0.7438 0.7460 0.6683 0.6683 0.5596 0.0271 0.4796 0.4796 0.0818 0.4241 0.2631 0.2631 0.3653 0.3524 0.1575 0.1652 0.1666 0.1731 0.1856 0.2506 0.2506 0.2396 0.2441 0.2522 0.2617 0.2800 0.2943 0.2943 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.69386414 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.81761208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.00725408 PAW double counting = 61056.10173996 -59434.24425532 entropy T*S EENTRO = 0.00225644 eigenvalues EBANDS = -2399.07019170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22230881 eV energy without entropy = -417.22456525 energy(sigma->0) = -417.22306096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8001 total energy-change (2. order) :-0.2066673E-02 (-0.1479819E-04) number of electron 674.0000014 magnetization 0.0436329 augmentation part 200.0665810 magnetization -0.1444687 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.448459 electrons x Angstroem Tr[quadrupol] -14402.097461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005884 eV added-field ion interaction -44.227208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10499E+00 rms(broyden)= 0.10483E+00 rms(prec ) = 0.11896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 10.8403 4.7334 2.9101 1.8940 1.7485 1.7485 1.0386 1.1854 0.8772 0.8772 0.9250 0.7614 0.7614 0.5703 0.5703 0.7072 0.6224 0.6224 0.4153 0.4153 0.0287 0.0580 0.4187 0.4187 0.4182 0.3388 0.1711 0.1711 0.1644 0.1668 0.1830 0.2058 0.2854 0.2854 0.2878 0.2436 0.2504 0.2504 0.2691 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41908836 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398519.58746251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.00674191 PAW double counting = 61056.18978064 -59434.33170719 entropy T*S EENTRO = 0.00006244 eigenvalues EBANDS = -2398.02551482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22437549 eV energy without entropy = -417.22443792 energy(sigma->0) = -417.22439630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8256 total energy-change (2. order) : 0.4056773E-02 (-0.1548668E-04) number of electron 674.0000014 magnetization -0.0012059 augmentation part 200.0925946 magnetization -0.1294450 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.447230 electrons x Angstroem Tr[quadrupol] -14402.083131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005852 eV added-field ion interaction -44.105952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71329E-01 rms(broyden)= 0.71310E-01 rms(prec ) = 0.81375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 11.2063 4.7124 2.9823 1.8533 1.6913 1.6913 0.9856 1.2123 1.0284 1.0284 0.9423 0.8523 0.8523 0.5977 0.5977 0.5147 0.5147 0.7070 0.6219 0.6219 0.0284 0.0558 0.4380 0.4380 0.4201 0.3726 0.3316 0.1715 0.1715 0.1643 0.1666 0.1950 0.2104 0.2848 0.2848 0.2782 0.2685 0.2685 0.2432 0.2505 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.54037629 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398519.39118233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01037942 PAW double counting = 61056.02927851 -59434.17022921 entropy T*S EENTRO = 0.00120526 eigenvalues EBANDS = -2398.34478231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22031871 eV energy without entropy = -417.22152397 energy(sigma->0) = -417.22072046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8629 total energy-change (2. order) : 0.1306164E-02 (-0.5372260E-04) number of electron 674.0000014 magnetization 0.0403070 augmentation part 200.1472813 magnetization 0.0498458 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.438623 electrons x Angstroem Tr[quadrupol] -14402.106845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005628 eV added-field ion interaction -41.948500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87483E-02 rms(broyden)= 0.59337E-02 rms(prec ) = 0.72908E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 11.2640 5.1607 2.9002 1.3290 1.9985 1.6153 1.5116 1.5116 0.9982 0.9982 0.9736 0.9736 0.7572 0.7572 0.6337 0.6337 0.6532 0.6532 0.4999 0.4999 0.0264 0.5159 0.0557 0.4237 0.4030 0.1290 0.3680 0.3325 0.3325 0.1685 0.1657 0.1663 0.1938 0.2106 0.2871 0.2752 0.2752 0.2582 0.2582 0.2430 0.2507 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.69805094 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398517.80179342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01275378 PAW double counting = 61056.17959497 -59434.31989273 entropy T*S EENTRO = 0.00464111 eigenvalues EBANDS = -2402.09700287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21901255 eV energy without entropy = -417.22365366 energy(sigma->0) = -417.22055959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8779 total energy-change (2. order) :-0.4339844E-02 (-0.3113921E-04) number of electron 674.0000014 magnetization 0.0122439 augmentation part 200.1364307 magnetization -0.0144944 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.443169 electrons x Angstroem Tr[quadrupol] -14402.132895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005746 eV added-field ion interaction -42.383212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16153E-01 rms(broyden)= 0.16153E-01 rms(prec ) = 0.19018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 11.3959 5.4723 3.1229 2.1506 2.1506 1.3673 1.4109 1.4109 1.0612 1.0612 1.0154 0.8769 0.8769 0.6619 0.6619 0.7161 0.6662 0.5202 0.5202 0.5632 0.0258 0.0507 0.4620 0.4620 0.4174 0.4174 0.3823 0.1296 0.3390 0.1680 0.1662 0.1662 0.1936 0.2106 0.3126 0.2897 0.2750 0.2750 0.2565 0.2565 0.2653 0.2423 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.26322155 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.79242562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01118956 PAW double counting = 61056.24425765 -59434.38440509 entropy T*S EENTRO = 0.00398268 eigenvalues EBANDS = -2400.67380880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22335239 eV energy without entropy = -417.22733508 energy(sigma->0) = -417.22467995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6823 total energy-change (2. order) :-0.6118794E-04 (-0.3178075E-05) number of electron 674.0000014 magnetization 0.0022656 augmentation part 200.1458539 magnetization -0.0000267 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.440808 electrons x Angstroem Tr[quadrupol] -14402.187203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005685 eV added-field ion interaction -40.842259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61925E-02 rms(broyden)= 0.61133E-02 rms(prec ) = 0.73162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 11.5577 5.7176 3.2273 2.2593 2.2593 1.4438 1.3941 1.3941 1.1071 1.0018 1.0018 0.9362 0.9362 0.6539 0.6539 0.6898 0.5262 0.5262 0.6066 0.6066 0.6079 0.5488 0.0261 0.0498 0.4339 0.3969 0.3969 0.1296 0.3466 0.3385 0.1685 0.1664 0.1670 0.1931 0.2111 0.2992 0.2415 0.2442 0.2568 0.2568 0.2739 0.2739 0.2654 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.80423626 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.42854538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01177503 PAW double counting = 61055.93368177 -59434.07360626 entropy T*S EENTRO = 0.00466337 eigenvalues EBANDS = -2402.58025404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22341358 eV energy without entropy = -417.22807695 energy(sigma->0) = -417.22496804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6654 total energy-change (2. order) :-0.4531525E-03 (-0.1128264E-05) number of electron 674.0000014 magnetization 0.0057951 augmentation part 200.1473907 magnetization 0.0074416 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.440134 electrons x Angstroem Tr[quadrupol] -14402.249694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005667 eV added-field ion interaction -39.466596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46155E-02 rms(broyden)= 0.46024E-02 rms(prec ) = 0.55272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 10.5299 2.7796 2.7796 2.2637 1.4036 1.4929 1.3507 1.3507 1.0827 1.0827 0.9096 0.9096 0.8389 0.6595 0.6595 0.6911 0.6911 0.5998 0.0295 0.0295 0.4818 0.4818 0.4580 0.1304 0.4057 0.1700 0.1700 0.1667 0.1987 0.3566 0.3140 0.3140 0.3175 0.2875 0.2425 0.2743 0.2743 0.2544 0.2647 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.17991669 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.39099357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01189717 PAW double counting = 61055.77671347 -59433.91691984 entropy T*S EENTRO = 0.00472599 eigenvalues EBANDS = -2403.99384231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22386673 eV energy without entropy = -417.22859272 energy(sigma->0) = -417.22544206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6279 total energy-change (2. order) :-0.4358208E-03 (-0.6625027E-06) number of electron 674.0000014 magnetization 0.0033053 augmentation part 200.1464888 magnetization 0.0013878 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.440435 electrons x Angstroem Tr[quadrupol] -14402.318340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005675 eV added-field ion interaction -38.179471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53912E-02 rms(broyden)= 0.53909E-02 rms(prec ) = 0.64903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 10.5425 2.9630 2.9630 2.2167 1.3769 1.5194 1.4148 1.4148 1.0990 1.0990 0.9721 0.9721 0.8004 0.6944 0.6944 0.6441 0.6441 0.5967 0.5967 0.5792 0.0263 0.0386 0.4594 0.1286 0.3993 0.3492 0.3492 0.1695 0.1695 0.1667 0.3476 0.1987 0.3204 0.3044 0.2858 0.2421 0.2749 0.2543 0.2543 0.2643 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.46703353 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.60096922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01199782 PAW double counting = 61055.80073966 -59433.94118964 entropy T*S EENTRO = 0.00468770 eigenvalues EBANDS = -2405.07123807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22430255 eV energy without entropy = -417.22899025 energy(sigma->0) = -417.22586512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5135 total energy-change (2. order) :-0.2891868E-03 (-0.5079061E-06) number of electron 674.0000014 magnetization 0.0054296 augmentation part 200.1457687 magnetization 0.0014704 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.440583 electrons x Angstroem Tr[quadrupol] -14402.386735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005679 eV added-field ion interaction -36.877764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61272E-02 rms(broyden)= 0.61260E-02 rms(prec ) = 0.73595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 10.6056 3.0527 3.0527 1.3816 2.0804 1.6758 1.4532 1.4532 1.3854 1.0192 1.0192 0.9250 0.8094 0.8094 0.6619 0.6619 0.6805 0.6390 0.6390 0.0264 0.0388 0.4679 0.4679 0.1286 0.3996 0.3996 0.3957 0.1693 0.1693 0.1667 0.1970 0.3452 0.3207 0.2987 0.2987 0.2357 0.2857 0.2457 0.2538 0.2742 0.2643 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.76873718 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.76890622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01206546 PAW double counting = 61055.74336623 -59433.88435288 entropy T*S EENTRO = 0.00464165 eigenvalues EBANDS = -2406.20477882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22459174 eV energy without entropy = -417.22923339 energy(sigma->0) = -417.22613896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5293 total energy-change (2. order) :-0.2678305E-03 (-0.9769243E-06) number of electron 674.0000014 magnetization 0.0035007 augmentation part 200.1434193 magnetization -0.0072289 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.441024 electrons x Angstroem Tr[quadrupol] -14402.457474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005690 eV added-field ion interaction -35.598821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86392E-02 rms(broyden)= 0.86333E-02 rms(prec ) = 0.10284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 10.6295 3.8145 2.8860 1.3749 1.8242 1.8242 1.5307 1.3742 1.3742 1.0079 1.0079 0.9272 0.8572 0.8572 0.6656 0.6656 0.7026 0.6385 0.6385 0.0258 0.0391 0.5018 0.4392 0.4392 0.4516 0.1263 0.3840 0.3840 0.1696 0.1696 0.1665 0.1958 0.3395 0.3185 0.2306 0.2899 0.2899 0.2461 0.2500 0.2703 0.2703 0.2677 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.04766811 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.99407105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01200263 PAW double counting = 61055.73785975 -59433.87964987 entropy T*S EENTRO = 0.00446761 eigenvalues EBANDS = -2407.25777243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22485957 eV energy without entropy = -417.22932719 energy(sigma->0) = -417.22634878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4982 total energy-change (2. order) :-0.1275642E-04 (-0.1873545E-06) number of electron 674.0000014 magnetization 0.0029761 augmentation part 200.1447127 magnetization -0.0050368 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.440528 electrons x Angstroem Tr[quadrupol] -14402.520898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005677 eV added-field ion interaction -34.244419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71923E-02 rms(broyden)= 0.71919E-02 rms(prec ) = 0.85830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 10.7099 4.0701 2.8733 1.3776 1.9527 1.9527 1.5802 1.2580 1.2580 1.1230 1.1230 0.9850 0.9850 0.8950 0.6751 0.6751 0.7092 0.6449 0.6449 0.5009 0.5009 0.0247 0.0394 0.5232 0.4660 0.4166 0.1253 0.3622 0.1658 0.1737 0.1696 0.1704 0.1993 0.3364 0.3153 0.3153 0.2959 0.2445 0.2801 0.2801 0.2531 0.2620 0.2620 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.40208369 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.97785947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01234535 PAW double counting = 61055.72365586 -59433.86561306 entropy T*S EENTRO = 0.00455507 eigenvalues EBANDS = -2408.62867543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22487233 eV energy without entropy = -417.22942740 energy(sigma->0) = -417.22639068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3446 total energy-change (2. order) :-0.6332166E-04 (-0.6737500E-07) number of electron 674.0000014 magnetization 0.0041737 augmentation part 200.1454037 magnetization -0.0030500 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.439991 electrons x Angstroem Tr[quadrupol] -14402.585448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005664 eV added-field ion interaction -32.889924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64195E-02 rms(broyden)= 0.64190E-02 rms(prec ) = 0.76477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 7.8478 4.5567 2.8058 1.3275 1.9560 1.8162 1.8162 1.3020 1.1041 1.1041 1.0769 0.8137 0.8137 0.7932 0.7311 0.7311 0.0293 0.0293 0.5806 0.5806 0.5135 0.5135 0.4141 0.4016 0.4016 0.1463 0.1565 0.1710 0.1740 0.1993 0.3305 0.3024 0.3024 0.2947 0.2947 0.2428 0.2428 0.2610 0.2716 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.75659187 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.96867844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01255985 PAW double counting = 61055.72584229 -59433.86792772 entropy T*S EENTRO = 0.00458804 eigenvalues EBANDS = -2409.99254721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22493565 eV energy without entropy = -417.22952369 energy(sigma->0) = -417.22646500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4776 total energy-change (2. order) :-0.1002356E-03 (-0.3116369E-06) number of electron 674.0000014 magnetization 0.0040730 augmentation part 200.1453204 magnetization -0.0049209 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.439551 electrons x Angstroem Tr[quadrupol] -14402.718387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005652 eV added-field ion interaction -30.234111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64723E-02 rms(broyden)= 0.64720E-02 rms(prec ) = 0.77125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 8.0016 4.8426 2.8128 1.3554 2.0420 1.7739 1.7739 1.3225 1.2156 1.2156 1.1016 0.8146 0.8146 0.7927 0.7479 0.7138 0.5812 0.5812 0.5208 0.5208 0.0346 0.0346 0.3987 0.3987 0.3923 0.1685 0.1751 0.1751 0.1848 0.3358 0.2348 0.2348 0.3109 0.2887 0.2887 0.2942 0.2415 0.2415 0.2447 0.2714 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.41241677 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398519.01918301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01285664 PAW double counting = 61055.71725416 -59433.85973268 entropy T*S EENTRO = 0.00454818 eigenvalues EBANDS = -2412.59783161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22503588 eV energy without entropy = -417.22958407 energy(sigma->0) = -417.22655195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3688 total energy-change (2. order) :-0.2615627E-04 (-0.9652546E-07) number of electron 674.0000014 magnetization 0.0046618 augmentation part 200.1457690 magnetization -0.0040038 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.439228 electrons x Angstroem Tr[quadrupol] -14402.782587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005644 eV added-field ion interaction -28.901392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59822E-02 rms(broyden)= 0.59820E-02 rms(prec ) = 0.71605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 8.0079 5.2081 2.7909 1.4108 2.0834 1.7802 1.7802 1.3413 1.2290 1.2290 1.1234 0.8231 0.8231 0.7929 0.7649 0.7161 0.5693 0.5693 0.5401 0.5401 0.0237 0.0507 0.3542 0.3542 0.3995 0.3995 0.4039 0.1607 0.1670 0.1670 0.1811 0.1938 0.3303 0.3250 0.2379 0.2433 0.2949 0.2949 0.2568 0.2713 0.2713 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.74514389 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.99035106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01307597 PAW double counting = 61055.72071432 -59433.86341282 entropy T*S EENTRO = 0.00455142 eigenvalues EBANDS = -2413.95941944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22506204 eV energy without entropy = -417.22961346 energy(sigma->0) = -417.22657918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3526 total energy-change (2. order) :-0.8570416E-05 (-0.5863604E-07) number of electron 674.0000014 magnetization 0.0046618 augmentation part 200.1457690 magnetization -0.0040038 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.438901 electrons x Angstroem Tr[quadrupol] -14402.913446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005636 eV added-field ion interaction -26.260793 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.38575072 Ewald energy TEWEN = 348514.15400236 -Hartree energ DENC = -398518.97013982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.01323942 PAW double counting = 61055.72249411 -59433.86527037 entropy T*S EENTRO = 0.00455333 eigenvalues EBANDS = -2416.62033368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22507061 eV energy without entropy = -417.22962394 energy(sigma->0) = -417.22658839 -------------------------------------------------------------------------------------------------------- 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 -73.6283 2 -73.6278 3 -73.6318 4 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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) -37.57013 E6 (eV) : -19.8511 E8 (eV) : -17.7191 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 384174.18096383487.14252************ -159.81215 158.75534 112.90688 Hartree394463.38602393909.27815************ -69.54017 147.96490 157.19206 E(xc) -2988.84448 -2989.51893 -3008.84064 -0.42445 -0.01855 -0.32986 Local ************************796837.82561 212.40109 -302.12865 -273.18376 n-local 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-.256E+01 -.179E-01 -.413E-01 -.156E-01 ----------------------------------------------------------------------------------------------- -.159E+02 0.169E+02 -.652E+01 0.171E-12 -.284E-13 -.750E-11 0.159E+02 -.170E+02 0.966E+01 -.533E-02 0.963E-01 -.313E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08361 6.40224 29.01202 0.004119 -0.001522 0.246943 9.69932 8.79973 29.01135 -0.000916 0.004587 0.240348 8.31511 6.40235 29.01218 -0.001526 0.002569 0.243312 6.92725 8.80197 29.00416 -0.003165 0.003660 0.243208 12.46964 3.99942 29.01553 0.020243 0.007956 0.275325 11.08148 1.59906 29.00505 0.039477 0.023979 0.262395 9.69925 3.99933 29.00500 0.005238 -0.002220 0.251615 2.76838 1.60025 29.01444 0.013574 0.015297 0.263850 15.24232 8.80534 29.00631 0.002031 -0.033292 0.257943 13.85598 6.40320 29.01493 0.002807 -0.026105 0.279372 12.47150 8.80202 29.00589 0.003470 0.001079 0.258513 5.54215 6.40312 29.01447 -0.005470 -0.016600 0.266225 8.31707 1.59855 29.00502 -0.029747 0.018416 0.261064 6.92962 4.00005 29.01426 -0.021460 0.006892 0.259255 5.54324 1.59868 29.01481 -0.022013 0.014733 0.271306 4.15514 4.00054 29.01075 -0.005172 0.000385 0.297919 12.47077 7.19494 2.29195 0.025847 0.033179 -0.374954 11.08907 4.80085 2.29033 -0.011224 -0.033037 -0.374433 9.70044 7.19848 2.30229 0.005238 0.007021 -0.428026 2.77951 4.79140 2.31752 -0.093042 0.087088 -0.525212 11.08195 9.59938 2.29094 0.036484 0.005890 -0.373924 4.15210 2.40807 2.31350 0.048100 -0.114269 -0.503277 8.31791 9.60119 2.28806 -0.027218 0.001902 -0.368453 1.40293 2.40830 2.30444 -0.127028 -0.067683 -0.455291 8.31524 4.80202 2.28780 -0.014686 -0.048119 -0.360744 6.93056 7.19985 2.28962 -0.032138 -0.002353 -0.352493 5.53208 4.79349 2.30740 0.120987 0.059333 -0.486885 4.15586 7.18452 2.29618 0.005890 0.109091 -0.406086 9.70468 2.39473 2.28985 -0.021639 0.066813 -0.360981 8.31658 0.00106 2.28966 -0.039498 -0.033115 -0.377378 6.91468 2.40428 2.29481 0.091191 -0.030439 -0.405569 11.08664 0.00215 2.28644 0.035041 -0.032394 -0.370298 5.53345 3.19796 4.54748 0.024275 -0.016891 0.144345 4.15914 5.58934 4.55482 0.010372 0.038953 0.151011 2.78287 3.20108 4.56421 -0.030649 -0.029701 0.154549 12.47181 5.59570 4.53866 -0.025904 0.015011 0.094189 6.93388 0.79715 4.53042 0.010983 -0.012347 0.040980 11.09133 7.99711 4.53309 -0.001440 -0.002029 0.059842 4.15755 0.79164 4.53640 -0.005396 -0.035409 0.079442 13.86285 7.99710 4.52900 0.001501 0.010424 0.032215 9.70121 5.59043 4.53620 -0.008441 0.002662 0.074561 8.31909 3.18859 4.52366 -0.004881 0.005881 0.026314 6.93222 5.59855 4.53084 0.032913 0.027187 0.053024 11.08997 3.19214 4.53123 -0.011700 -0.001509 0.046547 8.31237 7.99672 4.53435 -0.002661 -0.010348 0.060119 1.38424 0.79743 4.52940 -0.002263 -0.019848 0.048533 5.53996 7.99966 4.52642 0.008042 0.009015 0.018143 9.70268 0.79502 4.53843 0.002401 -0.009885 0.035252 6.95321 3.98692 6.77827 0.009624 -0.036080 0.023346 5.55319 1.56858 6.81530 0.005530 -0.047162 0.047395 4.15806 3.98104 6.86300 -0.095586 0.025202 0.245366 8.32109 1.58551 6.83294 -0.002069 -0.028010 0.067955 5.55575 6.40411 6.81346 -0.025456 0.064129 0.036293 15.24743 8.79246 6.82368 -0.005847 -0.012295 0.069970 13.85112 6.40231 6.81912 -0.008687 0.026591 0.064687 12.47628 8.78770 6.82090 0.003206 0.006031 0.071177 2.76644 1.56966 6.81844 -0.016810 -0.022230 0.064660 12.45619 3.99002 6.82016 -0.034806 0.001322 0.065967 11.08603 1.58635 6.82517 0.009257 0.007242 0.072814 9.70537 3.98847 6.82675 0.040464 0.000290 0.077236 9.70243 8.78239 6.82228 -0.001357 -0.001375 0.065758 8.32035 6.38916 6.83919 0.016482 0.024801 0.086612 6.93173 8.78741 6.81960 -0.004805 0.002207 0.068130 11.08483 6.39020 6.82462 -0.001690 0.001191 0.064020 7.27059 3.38015 9.56955 -1.073447 1.357130 -0.251253 7.28921 4.95739 9.14930 -1.466438 -1.608834 0.745286 5.16363 4.15125 9.36082 -0.536750 -0.181097 -0.337719 3.78917 4.93081 9.32825 -0.288351 0.242361 -0.007685 6.65809 4.19910 9.53441 3.047638 0.176027 -0.262051 4.16708 4.05776 9.12807 0.345017 -0.102783 0.063147 8.47842 4.55545 11.80106 -0.490467 -1.691119 0.780630 6.50164 5.75861 12.36109 -0.130165 -3.061864 0.830077 7.13747 4.37628 12.39927 0.704571 4.858435 -1.525477 ----------------------------------------------------------------------------------- total drift: -0.001938 -0.007842 0.008731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7951984262 eV energy without entropy= -454.7997517555 energy(sigma->0) = -454.79671620 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.210 7.200 7.784 2 0.374 0.210 7.200 7.784 3 0.374 0.210 7.200 7.784 4 0.373 0.209 7.202 7.784 5 0.373 0.209 7.201 7.782 6 0.374 0.208 7.203 7.785 7 0.373 0.209 7.201 7.783 8 0.373 0.209 7.201 7.783 9 0.373 0.209 7.203 7.785 10 0.373 0.209 7.201 7.782 11 0.373 0.209 7.201 7.783 12 0.373 0.209 7.201 7.783 13 0.373 0.209 7.203 7.785 14 0.373 0.209 7.201 7.783 15 0.373 0.209 7.201 7.783 16 0.374 0.207 7.202 7.782 17 0.364 0.270 7.196 7.831 18 0.364 0.270 7.197 7.831 19 0.365 0.271 7.195 7.832 20 0.366 0.273 7.196 7.835 21 0.364 0.270 7.196 7.831 22 0.366 0.273 7.197 7.835 23 0.364 0.271 7.197 7.832 24 0.364 0.270 7.200 7.835 25 0.364 0.270 7.196 7.831 26 0.365 0.270 7.196 7.831 27 0.365 0.272 7.197 7.834 28 0.364 0.270 7.199 7.833 29 0.364 0.270 7.194 7.828 30 0.364 0.269 7.195 7.828 31 0.364 0.270 7.200 7.833 32 0.364 0.270 7.195 7.828 33 0.368 0.280 7.198 7.845 34 0.367 0.278 7.198 7.844 35 0.368 0.279 7.196 7.844 36 0.367 0.276 7.199 7.842 37 0.367 0.275 7.200 7.841 38 0.367 0.276 7.198 7.841 39 0.367 0.276 7.200 7.842 40 0.367 0.276 7.200 7.842 41 0.366 0.274 7.199 7.840 42 0.367 0.277 7.197 7.842 43 0.367 0.277 7.199 7.843 44 0.367 0.276 7.199 7.842 45 0.366 0.275 7.200 7.841 46 0.367 0.276 7.199 7.841 47 0.367 0.276 7.200 7.842 48 0.367 0.276 7.200 7.843 49 0.374 0.227 7.212 7.813 50 0.376 0.215 7.212 7.802 51 0.357 0.241 7.168 7.766 52 0.376 0.217 7.205 7.799 53 0.376 0.216 7.214 7.806 54 0.376 0.217 7.201 7.795 55 0.377 0.216 7.211 7.804 56 0.377 0.218 7.200 7.795 57 0.375 0.214 7.209 7.798 58 0.375 0.215 7.209 7.799 59 0.376 0.216 7.202 7.795 60 0.377 0.219 7.203 7.798 61 0.377 0.217 7.200 7.795 62 0.377 0.219 7.204 7.801 63 0.377 0.218 7.200 7.795 64 0.377 0.217 7.200 7.795 65 1.103 0.552 0.309 1.964 66 1.048 0.521 0.280 1.849 67 1.123 0.765 0.334 2.222 68 1.181 0.635 0.356 2.172 69 0.148 0.635 0.000 0.782 70 0.147 0.638 0.000 0.786 71 0.156 0.620 0.000 0.775 72 0.156 0.614 0.000 0.770 73 0.525 0.691 0.086 1.301 -------------------------------------------------- tot 29.26 21.26 462.16 512.69 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 -0.001 -0.001 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 0.001 0.000 0.001 -------------------------------------------------- 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): 7048.128 User time (sec): 6034.977 System time (sec): 1013.151 Elapsed time (sec): 7052.152 Maximum memory used (kb): 216136. Average memory used (kb): N/A Minor page faults: 281621 Major page faults: 0 Voluntary context switches: 4154