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 2024.10.15 09:47:27 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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81 19 2.82 2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.81 21 2.81 19 2.82 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.81 26 2.81 19 2.82 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.82 23 2.82 26 2.82 5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.81 24 2.82 20 2.83 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81 24 2.83 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.82 18 2.82 29 2.82 8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.81 24 2.81 22 2.83 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.83 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.81 28 2.81 20 2.83 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.82 30 2.82 17 2.82 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.81 28 2.81 27 2.83 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.81 29 2.82 31 2.83 14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.81 31 2.81 27 2.83 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 2.81 21 2.81 22 2.83 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.82 22 2.82 20 2.82 17 0.750 0.750 0.079- 38 2.75 40 2.75 36 2.76 18 2.77 19 2.77 28 2.77 21 2.78 30 2.78 20 2.78 10 2.81 1 2.81 11 2.82 18 0.750 0.500 0.079- 41 2.75 36 2.75 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.78 20 2.78 5 2.81 1 2.81 7 2.82 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.75 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 1 2.82 3 2.82 2 2.82 20 0.001 0.499 0.079- 36 2.74 34 2.75 22 2.76 35 2.76 27 2.76 24 2.76 28 2.76 18 2.78 17 2.78 16 2.82 5 2.83 10 2.83 21 0.500 1.000 0.079- 39 2.75 37 2.75 38 2.76 23 2.77 19 2.77 31 2.77 17 2.78 30 2.78 22 2.78 2 2.81 15 2.81 11 2.82 22 0.249 0.251 0.079- 33 2.75 39 2.75 35 2.75 20 2.76 24 2.76 27 2.76 31 2.77 23 2.77 21 2.78 16 2.82 8 2.83 15 2.83 23 0.250 0.000 0.079- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.81 8 2.81 4 2.82 24 0.001 0.251 0.079- 44 2.74 46 2.75 22 2.76 20 2.76 35 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.81 5 2.82 6 2.83 25 0.500 0.500 0.079- 43 2.75 41 2.75 42 2.75 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 3 2.81 14 2.81 7 2.82 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 3 2.81 12 2.81 4 2.82 27 0.250 0.500 0.079- 43 2.75 34 2.75 33 2.75 20 2.76 22 2.76 28 2.76 31 2.76 26 2.78 25 2.78 16 2.82 14 2.83 12 2.83 28 0.001 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.81 10 2.81 9 2.83 29 0.751 0.250 0.079- 42 2.74 44 2.75 48 2.76 32 2.76 30 2.77 18 2.78 25 2.78 24 2.78 31 2.78 6 2.81 13 2.82 7 2.82 30 0.750 0.000 0.079- 37 2.75 40 2.75 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.81 11 2.82 31 0.499 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.76 22 2.77 21 2.77 25 2.78 30 2.78 29 2.78 15 2.81 14 2.81 13 2.83 32 1.000 0.000 0.079- 46 2.75 47 2.75 48 2.76 29 2.76 30 2.77 23 2.77 26 2.78 24 2.78 28 2.78 6 2.81 9 2.81 4 2.82 33 0.333 0.333 0.156- 22 2.75 35 2.75 27 2.75 34 2.76 31 2.76 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.81 34 0.084 0.582 0.156- 20 2.75 27 2.75 35 2.75 33 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.79 55 2.79 51 2.82 35 0.085 0.334 0.157- 33 2.75 22 2.75 34 2.75 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.74 18 2.75 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.75 21 2.75 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 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 41 2.78 45 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.083 0.156- 21 2.75 22 2.75 23 2.75 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.75 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.79 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.75 25 2.75 19 2.75 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.80 42 0.584 0.332 0.155- 29 2.74 31 2.75 25 2.75 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 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 2.79 60 2.80 59 2.81 45 0.334 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 2.79 61 2.79 62 2.81 46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.59 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.78 53 2.79 51 2.80 50 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 39 2.79 57 2.79 49 2.80 33 2.80 51 0.168 0.415 0.236- 68 2.66 67 2.72 57 2.79 50 2.79 58 2.79 49 2.80 55 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.668 0.165 0.235- 49 2.76 59 2.77 54 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.77 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.918 0.916 0.235- 53 2.77 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.79 51 2.80 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 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 39 2.79 50 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80 57 2.80 59 0.918 0.165 0.235- 52 2.77 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 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 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.79 39 2.80 62 0.418 0.666 0.235- 61 2.76 49 2.76 53 2.76 64 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 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 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 41 2.80 36 2.80 38 2.80 65 0.477 0.350 0.331- 69 1.01 66 1.64 67 2.22 66 0.397 0.515 0.316- 69 1.03 65 1.64 67 2.25 49 2.59 67 0.250 0.431 0.323- 70 1.01 69 1.53 68 1.58 65 2.22 66 2.25 51 2.72 68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.66 69 0.383 0.438 0.331- 65 1.01 66 1.03 67 1.53 70 0.167 0.420 0.314- 68 0.97 67 1.01 71 0.527 0.472 0.405- 72 0.285 0.599 0.429- 73 0.404 0.464 0.422- 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666619690 0.666831760 0.999028460 0.416762560 0.916680820 0.999020690 0.416768170 0.666823460 0.999044410 0.166703500 0.916780710 0.998894780 0.916639000 0.416665740 0.999041840 0.916516050 0.166613790 0.998872820 0.666734040 0.416707200 0.998899320 0.166626750 0.166709770 0.999032780 0.916555410 0.917070590 0.998916770 0.916574810 0.666981110 0.999048010 0.666727400 0.916798380 0.998905120 0.166667790 0.666937110 0.999067520 0.667035410 0.166620100 0.998884370 0.416908880 0.416711900 0.999060850 0.416931030 0.166638900 0.999046120 0.166709790 0.416766380 0.998936360 0.750210480 0.749671970 0.078685890 0.750225420 0.500168930 0.078649700 0.500183320 0.749926480 0.078919510 0.001010710 0.499399660 0.079242320 0.499899090 0.999969770 0.078658240 0.249470680 0.250744300 0.079144300 0.250320030 0.000075000 0.078603490 0.000887410 0.250677570 0.078949350 0.500062870 0.500258830 0.078617620 0.250297930 0.749990310 0.078646490 0.249642300 0.499554210 0.079058000 0.000649690 0.748871730 0.078806780 0.750571130 0.249629360 0.078645720 0.750219640 0.000205250 0.078654590 0.499081950 0.250409000 0.078769520 0.999965700 0.000255390 0.078596360 0.332745840 0.333182760 0.156211310 0.084309380 0.582053650 0.156450770 0.084522270 0.333508240 0.156666700 0.833765690 0.582895480 0.155869590 0.584133540 0.083054780 0.155656390 0.584118920 0.832927960 0.155762690 0.333980740 0.082561480 0.155785860 0.834149520 0.832923670 0.155634010 0.584044780 0.582460770 0.155880010 0.584491270 0.332227880 0.155481220 0.333899660 0.583120880 0.155702000 0.834249950 0.332581170 0.155651250 0.333620170 0.832894680 0.155817720 0.083528270 0.083124150 0.155612020 0.083356700 0.833185340 0.155573380 0.833936730 0.082849900 0.155985760 0.419910190 0.415324480 0.233536740 0.419614250 0.163247990 0.234445760 0.168212300 0.414578250 0.236244190 0.668267100 0.165144660 0.235112200 0.167907950 0.667130280 0.234458610 0.917667710 0.915691230 0.234841680 0.916129260 0.666863920 0.234645160 0.668007050 0.915243660 0.234731420 0.168055180 0.163374780 0.234504870 0.915904930 0.415638850 0.234617730 0.917612910 0.165291100 0.234838320 0.668005440 0.415411430 0.234912490 0.418097700 0.914716300 0.234773720 0.418021280 0.665533420 0.235299810 0.167830320 0.915273380 0.234710500 0.667323800 0.665601170 0.234861750 0.476998220 0.350106900 0.330971150 0.396719040 0.514551100 0.315720430 0.250087520 0.431050050 0.322992020 0.085743090 0.509514740 0.321100820 0.382927850 0.437646130 0.330592280 0.167457330 0.420446430 0.313986460 0.527147210 0.472295450 0.404561930 0.285263630 0.598858530 0.429001230 0.404220850 0.464086940 0.422231380 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 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) 0.66661969 0.66683176 0.99902846 0.41676256 0.91668082 0.99902069 0.41676817 0.66682346 0.99904441 0.16670350 0.91678071 0.99889478 0.91663900 0.41666574 0.99904184 0.91651605 0.16661379 0.99887282 0.66673404 0.41670720 0.99889932 0.16662675 0.16670977 0.99903278 0.91655541 0.91707059 0.99891677 0.91657481 0.66698111 0.99904801 0.66672740 0.91679838 0.99890512 0.16666779 0.66693711 0.99906752 0.66703541 0.16662010 0.99888437 0.41690888 0.41671190 0.99906085 0.41693103 0.16663890 0.99904612 0.16670979 0.41676638 0.99893636 0.75021048 0.74967197 0.07868589 0.75022542 0.50016893 0.07864970 0.50018332 0.74992648 0.07891951 0.00101071 0.49939966 0.07924232 0.49989909 0.99996977 0.07865824 0.24947068 0.25074430 0.07914430 0.25032003 0.00007500 0.07860349 0.00088741 0.25067757 0.07894935 0.50006287 0.50025883 0.07861762 0.25029793 0.74999031 0.07864649 0.24964230 0.49955421 0.07905800 0.00064969 0.74887173 0.07880678 0.75057113 0.24962936 0.07864572 0.75021964 0.00020525 0.07865459 0.49908195 0.25040900 0.07876952 0.99996570 0.00025539 0.07859636 0.33274584 0.33318276 0.15621131 0.08430938 0.58205365 0.15645077 0.08452227 0.33350824 0.15666670 0.83376569 0.58289548 0.15586959 0.58413354 0.08305478 0.15565639 0.58411892 0.83292796 0.15576269 0.33398074 0.08256148 0.15578586 0.83414952 0.83292367 0.15563401 0.58404478 0.58246077 0.15588001 0.58449127 0.33222788 0.15548122 0.33389966 0.58312088 0.15570200 0.83424995 0.33258117 0.15565125 0.33362017 0.83289468 0.15581772 0.08352827 0.08312415 0.15561202 0.08335670 0.83318534 0.15557338 0.83393673 0.08284990 0.15598576 0.41991019 0.41532448 0.23353674 0.41961425 0.16324799 0.23444576 0.16821230 0.41457825 0.23624419 0.66826710 0.16514466 0.23511220 0.16790795 0.66713028 0.23445861 0.91766771 0.91569123 0.23484168 0.91612926 0.66686392 0.23464516 0.66800705 0.91524366 0.23473142 0.16805518 0.16337478 0.23450487 0.91590493 0.41563885 0.23461773 0.91761291 0.16529110 0.23483832 0.66800544 0.41541143 0.23491249 0.41809770 0.91471630 0.23477372 0.41802128 0.66553342 0.23529981 0.16783032 0.91527338 0.23471050 0.66732380 0.66560117 0.23486175 0.47699822 0.35010690 0.33097115 0.39671904 0.51455110 0.31572043 0.25008752 0.43105005 0.32299202 0.08574309 0.50951474 0.32110082 0.38292785 0.43764613 0.33059228 0.16745733 0.42044643 0.31398646 0.52714721 0.47229545 0.40456193 0.28526363 0.59885853 0.42900123 0.40422085 0.46408694 0.42223138 position of ions in cartesian coordinates (Angst): 11.08729435 6.40260984 29.02418443 9.70217910 8.80154485 29.02395869 8.31716952 6.40253015 29.02464782 6.93035305 8.80250394 29.02030071 12.47245061 4.00063154 29.02457315 11.08493700 1.59974848 29.01966271 9.70200915 4.00102962 29.02043260 2.77152139 1.60067003 29.02430994 15.24549312 8.80528724 29.02093957 13.85934968 6.40404383 29.02475241 12.47416597 8.80267360 29.02060111 5.54496164 6.40362137 29.02531922 8.31900507 1.59980906 29.01999827 6.93224864 4.00107474 29.02512544 5.54622704 1.59998957 29.02469750 4.15861835 4.00159783 29.02150870 12.47327764 7.19800319 2.28601474 11.09033565 4.80239051 2.28496333 9.70266238 7.20044687 2.29280196 2.77960268 4.79500433 2.30218037 11.08561363 9.60124679 2.28521144 4.15584497 2.40753068 2.29933265 2.77568890 0.00072012 2.28362082 1.39945720 2.40688997 2.29366889 8.31730683 4.80325369 2.28403133 6.93256189 7.20105974 2.28487007 5.53701299 4.79648825 2.29682543 4.15853603 7.19031965 2.28952688 9.70531493 2.39682555 2.28484770 8.31874791 0.00197072 2.28510540 6.92140144 2.40431129 2.28844439 11.08793545 0.00245214 2.28341368 5.53610182 3.19906661 4.53831503 4.16131496 5.58860968 4.54527192 2.78587620 3.20219172 4.55154520 12.47512876 5.59669254 4.52838724 6.93664016 0.79745355 4.52219326 11.09336254 7.99738866 4.52528153 4.16048650 0.79271711 4.52595468 13.86540302 7.99734747 4.52154307 9.70408822 5.59251866 4.52868996 8.32188489 3.18989830 4.51710415 6.93441357 5.59885673 4.52351834 11.09289285 3.19329042 4.52204393 8.31592346 7.99706912 4.52688029 1.38686414 0.79811961 4.52090421 5.54288866 7.99985990 4.51978162 9.70504740 0.79548638 4.53176226 6.95783277 3.98775338 6.78480512 5.55717829 1.56743162 6.81121434 4.16314674 3.98058842 6.86346307 8.32448167 1.58564257 6.83057603 5.55978199 6.40547609 6.81158767 15.25017866 8.79204326 6.82271677 13.85376027 6.40291863 6.81700740 12.47973481 8.78774590 6.81951346 2.76887090 1.56864900 6.81293163 12.45861954 3.99077181 6.81621049 11.08976551 1.58704862 6.82261916 9.70892199 3.98858823 6.82477398 9.70609145 8.78268244 6.82074237 8.32391136 6.39014378 6.83602656 6.93449018 8.78803126 6.81890568 11.08827903 6.39079429 6.82329986 7.22923165 3.36156437 9.61550955 7.25077261 4.94048145 9.17243938 5.16219972 4.13874302 9.38369659 3.77509454 4.89212465 9.32875268 6.67155221 4.20207553 9.60450246 4.18730643 4.03693197 9.12206337 8.46257460 4.53476226 11.75349906 6.48243165 5.74996236 12.46351963 7.05419888 4.45594794 12.26683917 -------------------------------------------------------------------------------------------------------- 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 4766 (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) : 0.4210991E+04 (-0.2537678E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14398.941993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000066 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211638 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399624.15421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20483710 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00370478 eigenvalues EBANDS = 2460.07845289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4210.99133385 eV energy without entropy = 4210.98762907 energy(sigma->0) = 4210.99009892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4317404E+04 (-0.3917886E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14398.941993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000066 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211638 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399624.15421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20483710 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00101689 eigenvalues EBANDS = -1857.32033248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.41217319 eV energy without entropy = -106.41115630 energy(sigma->0) = -106.41183423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3211349E+03 (-0.3001208E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14398.941993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000066 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211638 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399624.15421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20483710 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01374787 eigenvalues EBANDS = -2178.47004324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.54711919 eV energy without entropy = -427.56086706 energy(sigma->0) = -427.55170181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8465580E+01 (-0.8371319E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14398.941993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000066 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211638 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399624.15421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20483710 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01522432 eigenvalues EBANDS = -2186.93710014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.01269964 eV energy without entropy = -436.02792396 energy(sigma->0) = -436.01777441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2785917E+00 (-0.2778778E+00) number of electron 674.0000013 magnetization 69.8780004 augmentation part 188.3582938 magnetization 53.6201410 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14398.941993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99228E+01 rms(broyden)= 0.99225E+01 rms(prec ) = 0.99983E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211638 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399624.15421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20483710 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01523772 eigenvalues EBANDS = -2187.21570520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.29129129 eV energy without entropy = -436.30652902 energy(sigma->0) = -436.29637053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.5073115E+02 (-0.1107105E+02) number of electron 674.0000014 magnetization 67.1128486 augmentation part 199.3356840 magnetization 48.4051121 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.597903 electrons x Angstroem Tr[quadrupol] -14384.297279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010459 eV added-field ion interaction 9.042765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71387E+01 rms(broyden)= 0.71378E+01 rms(prec ) = 0.74600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.68448934 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -398765.12190238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34264428 PAW double counting = 52036.26767852 -50328.20037395 entropy T*S EENTRO = 0.00241940 eigenvalues EBANDS = -2919.88961412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56014250 eV energy without entropy = -385.56256190 energy(sigma->0) = -385.56094896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.1995126E+03 (-0.2132146E+02) number of electron 674.0000013 magnetization 64.9361807 augmentation part 188.8589343 magnetization 47.5841057 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.277463 electrons x Angstroem Tr[quadrupol] -14412.409198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.535280 eV added-field ion interaction -90.217670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10829E+02 rms(broyden)= 0.10829E+02 rms(prec ) = 0.13616E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 1.2140 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.89923221 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399765.68468942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.36185781 PAW double counting = 56294.08770921 -54621.82689889 entropy T*S EENTRO = -0.00692702 eigenvalues EBANDS = -1969.25750548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -585.07270518 eV energy without entropy = -585.06577815 energy(sigma->0) = -585.07039617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) : 0.3590104E+02 (-0.1290902E+02) number of electron 674.0000014 magnetization 62.3138259 augmentation part 195.3354692 magnetization 50.1772829 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 4.046702 electrons x Angstroem Tr[quadrupol] -14410.233826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.479083 eV added-field ion interaction 145.720026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95987E+01 rms(broyden)= 0.95983E+01 rms(prec ) = 0.12048E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 1.6341 0.4324 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1498.89312542 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399279.74654974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12365716 PAW double counting = 58964.87472433 -57323.41587695 entropy T*S EENTRO = -0.00283645 eigenvalues EBANDS = -2627.25242757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -549.17166738 eV energy without entropy = -549.16883094 energy(sigma->0) = -549.17072190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) : 0.1671166E+03 (-0.5656643E+01) number of electron 674.0000014 magnetization 59.8538899 augmentation part 203.2899325 magnetization 45.3214815 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.176819 electrons x Angstroem Tr[quadrupol] -14385.131004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000915 eV added-field ion interaction 5.312063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35875E+01 rms(broyden)= 0.35871E+01 rms(prec ) = 0.45049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 2.0309 0.6333 0.3882 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96333099 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -398679.34585497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92789139 PAW double counting = 61549.45428536 -59938.08646136 entropy T*S EENTRO = -0.00985798 eigenvalues EBANDS = -2894.31292292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.05507308 eV energy without entropy = -382.04521510 energy(sigma->0) = -382.05178709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9988 total energy-change (2. order) :-0.9958671E+01 (-0.2630837E+01) number of electron 674.0000014 magnetization 58.8538624 augmentation part 201.0392817 magnetization 42.2638814 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.015545 electrons x Angstroem Tr[quadrupol] -14400.684366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030172 eV added-field ion interaction 45.659400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40234E+01 rms(broyden)= 0.40232E+01 rms(prec ) = 0.50173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 2.0629 0.6367 0.4864 0.3053 0.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.28141060 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399097.38244764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34388836 PAW double counting = 62152.67227853 -60537.14100009 entropy T*S EENTRO = -0.00597762 eigenvalues EBANDS = -2531.13641306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.01374451 eV energy without entropy = -392.00776689 energy(sigma->0) = -392.01175197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9912 total energy-change (2. order) : 0.1568527E+02 (-0.9595862E+00) number of electron 674.0000014 magnetization 57.3872862 augmentation part 201.0882371 magnetization 40.9967710 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.086745 electrons x Angstroem Tr[quadrupol] -14396.149866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction -2.088393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16476E+01 rms(broyden)= 0.16474E+01 rms(prec ) = 0.18130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 1.8456 0.8274 0.8274 0.1345 0.2897 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56356947 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399074.52534048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46179604 PAW double counting = 62197.03632055 -60580.37558175 entropy T*S EENTRO = 0.00391304 eigenvalues EBANDS = -2491.84767252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.32847923 eV energy without entropy = -376.33239227 energy(sigma->0) = -376.32978358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1022375E+01 (-0.2934152E+00) number of electron 674.0000014 magnetization 55.7879038 augmentation part 200.6449730 magnetization 39.5112977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.041036 electrons x Angstroem Tr[quadrupol] -14398.431134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.967457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11016E+01 rms(broyden)= 0.11015E+01 rms(prec ) = 0.11223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 1.8737 0.9466 0.9466 0.5339 0.2879 0.2879 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.68467617 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399144.85008372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90935159 PAW double counting = 61724.63925871 -60101.08157675 entropy T*S EENTRO = -0.00415124 eigenvalues EBANDS = -2429.00284497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35085380 eV energy without entropy = -377.34670256 energy(sigma->0) = -377.34947005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.2326720E+01 (-0.8252855E-01) number of electron 674.0000014 magnetization 54.3940350 augmentation part 200.7360016 magnetization 38.2875388 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.176948 electrons x Angstroem Tr[quadrupol] -14398.545216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction 8.483616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10814E+01 rms(broyden)= 0.10814E+01 rms(prec ) = 0.11663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 1.9490 0.9917 0.9917 0.5827 0.1345 0.3016 0.3016 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13488194 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399141.13613260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.92627474 PAW double counting = 61911.59068863 -60290.13548553 entropy T*S EENTRO = -0.00713682 eigenvalues EBANDS = -2441.40518006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.67757330 eV energy without entropy = -379.67043648 energy(sigma->0) = -379.67519436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) :-0.1213043E+01 (-0.4874317E-01) number of electron 674.0000014 magnetization 49.9032838 augmentation part 200.7511315 magnetization 33.9010242 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.262277 electrons x Angstroem Tr[quadrupol] -14398.268498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002012 eV added-field ion interaction 11.009581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94569E+00 rms(broyden)= 0.94567E+00 rms(prec ) = 0.10019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7809 2.1614 1.2837 1.2837 0.7802 0.5808 0.1345 0.2883 0.2883 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.65975137 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399139.62483111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08352807 PAW double counting = 62018.96976241 -60398.61055498 entropy T*S EENTRO = 0.00016171 eigenvalues EBANDS = -2444.72295038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89061650 eV energy without entropy = -380.89077821 energy(sigma->0) = -380.89067040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.7767872E+01 (-0.1595249E+00) number of electron 674.0000014 magnetization 47.9699419 augmentation part 200.7994812 magnetization 32.7746843 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.231515 electrons x Angstroem Tr[quadrupol] -14397.766632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction 14.553563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12689E+01 rms(broyden)= 0.12688E+01 rms(prec ) = 0.15268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 2.0947 1.2086 1.2086 0.9723 0.5698 0.3892 0.1345 0.2829 0.2829 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20417702 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399152.27521747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.45402254 PAW double counting = 62081.46199384 -60461.33791836 entropy T*S EENTRO = -0.01041909 eigenvalues EBANDS = -2438.50964385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.65848895 eV energy without entropy = -388.64806986 energy(sigma->0) = -388.65501592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10595 total energy-change (2. order) :-0.3959316E+00 (-0.5647440E-01) number of electron 674.0000014 magnetization 46.6614938 augmentation part 200.5485817 magnetization 31.8106168 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.227620 electrons x Angstroem Tr[quadrupol] -14398.742031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001516 eV added-field ion interaction 8.875634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90102E+00 rms(broyden)= 0.90101E+00 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.9617 1.5322 0.9873 0.9873 0.4998 0.4998 0.1345 0.3246 0.3246 0.3021 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.52630067 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399194.71261751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.68354595 PAW double counting = 62020.59910819 -60399.36582864 entropy T*S EENTRO = -0.00931521 eigenvalues EBANDS = -2392.13013042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05442057 eV energy without entropy = -389.04510536 energy(sigma->0) = -389.05131550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1637152E+01 (-0.3470269E-01) number of electron 674.0000014 magnetization 42.3283760 augmentation part 200.4074471 magnetization 27.8755648 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.225656 electrons x Angstroem Tr[quadrupol] -14400.159705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction 12.838700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64392E+00 rms(broyden)= 0.64390E+00 rms(prec ) = 0.68603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 2.0451 2.0451 0.9231 0.9231 0.7443 0.7443 0.5372 0.1345 0.2890 0.2890 0.2610 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.48939230 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399223.39814720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.36950537 PAW double counting = 61981.91499530 -60360.28412323 entropy T*S EENTRO = -0.01323482 eigenvalues EBANDS = -2368.12447661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.69157246 eV energy without entropy = -390.67833765 energy(sigma->0) = -390.68716086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12317 total energy-change (2. order) :-0.5321810E+01 (-0.1528494E+00) number of electron 674.0000014 magnetization 37.4828823 augmentation part 200.2874674 magnetization 24.5793508 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.146804 electrons x Angstroem Tr[quadrupol] -14401.765048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000630 eV added-field ion interaction 8.790418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64129E+00 rms(broyden)= 0.64127E+00 rms(prec ) = 0.66959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8004 2.4799 2.3121 0.9365 0.9365 0.8555 0.8555 0.5493 0.1345 0.3242 0.2881 0.2881 0.2355 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44197023 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399265.98528565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.73456778 PAW double counting = 61931.31697890 -60309.72558593 entropy T*S EENTRO = -0.02093841 eigenvalues EBANDS = -2323.12960604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.01338271 eV energy without entropy = -395.99244430 energy(sigma->0) = -396.00640324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12537 total energy-change (2. order) :-0.5037423E+01 (-0.1759695E+00) number of electron 674.0000014 magnetization 34.0445579 augmentation part 200.1841863 magnetization 22.7159797 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.031435 electrons x Angstroem Tr[quadrupol] -14403.569171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.788487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55654E+00 rms(broyden)= 0.55652E+00 rms(prec ) = 0.57621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 3.3529 2.3779 1.1157 1.1157 0.8036 0.8036 0.5676 0.4571 0.1345 0.2887 0.2887 0.2718 0.2153 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44064037 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399313.74852232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.19904422 PAW double counting = 61838.65174928 -60216.70505782 entropy T*S EENTRO = -0.01919635 eigenvalues EBANDS = -2270.22397902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.05080522 eV energy without entropy = -401.03160887 energy(sigma->0) = -401.04440644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.3583344E+01 (-0.1010020E+00) number of electron 674.0000014 magnetization 29.1657420 augmentation part 200.0485474 magnetization 19.1233367 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.128698 electrons x Angstroem Tr[quadrupol] -14404.809157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction -6.938295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50857E+00 rms(broyden)= 0.50856E+00 rms(prec ) = 0.54083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 4.7287 2.3769 1.2252 1.2252 0.8074 0.8074 0.5892 0.4328 0.4328 0.1345 0.2898 0.2898 0.2547 0.2102 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71340280 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399346.34794581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.58870225 PAW double counting = 61737.13483063 -60114.51867776 entropy T*S EENTRO = -0.00986481 eigenvalues EBANDS = -2230.54911305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.63414933 eV energy without entropy = -404.62428452 energy(sigma->0) = -404.63086106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12652 total energy-change (2. order) :-0.3855976E+01 (-0.1583259E+00) number of electron 674.0000014 magnetization 24.4672637 augmentation part 199.8543804 magnetization 16.3990593 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.315791 electrons x Angstroem Tr[quadrupol] -14407.023837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002917 eV added-field ion interaction -16.082515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49919E+00 rms(broyden)= 0.49918E+00 rms(prec ) = 0.52021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 5.8002 2.4025 1.3032 1.3032 0.8548 0.8548 0.5472 0.5472 0.5606 0.1345 0.2936 0.2936 0.2803 0.2536 0.2095 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.56674983 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399392.06976828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71302023 PAW double counting = 61616.85762043 -59993.69072906 entropy T*S EENTRO = -0.02247492 eigenvalues EBANDS = -2177.19906029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49012565 eV energy without entropy = -408.46765072 energy(sigma->0) = -408.48263401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.3001619E+01 (-0.1182142E+00) number of electron 674.0000014 magnetization 24.3561274 augmentation part 199.3341303 magnetization 17.8862720 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.460269 electrons x Angstroem Tr[quadrupol] -14408.933251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006198 eV added-field ion interaction -22.067179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80159E+00 rms(broyden)= 0.80043E+00 rms(prec ) = 0.88129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 5.8042 2.3882 1.3019 1.3019 0.8566 0.8566 0.5489 0.5489 0.5603 0.1345 0.2933 0.2933 0.2829 0.2530 0.2096 0.1930 0.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.57880563 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399419.59621772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39133781 PAW double counting = 61524.42703796 -59901.22398289 entropy T*S EENTRO = -0.03019329 eigenvalues EBANDS = -2144.39304815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.49174424 eV energy without entropy = -411.46155095 energy(sigma->0) = -411.48167981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) : 0.3888952E+00 (-0.3906850E-02) number of electron 674.0000014 magnetization 24.1239551 augmentation part 199.4275296 magnetization 17.7110235 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.443493 electrons x Angstroem Tr[quadrupol] -14408.978708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005754 eV added-field ion interaction -19.939681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74156E+00 rms(broyden)= 0.74154E+00 rms(prec ) = 0.80288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8836 5.7970 2.3876 1.3002 1.3002 0.8574 0.8574 0.5488 0.5488 0.5613 0.1345 0.2933 0.2933 0.2830 0.2530 0.2096 0.1930 0.0600 0.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.70674683 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399417.58594473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75222107 PAW double counting = 61519.11871028 -59895.92532086 entropy T*S EENTRO = -0.03106807 eigenvalues EBANDS = -2148.49270998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10284905 eV energy without entropy = -411.07178098 energy(sigma->0) = -411.09249303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.1520853E+00 (-0.1515949E-02) number of electron 674.0000014 magnetization 23.7000271 augmentation part 199.3595227 magnetization 17.3217358 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.460763 electrons x Angstroem Tr[quadrupol] -14409.220931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006211 eV added-field ion interaction -19.341371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78597E+00 rms(broyden)= 0.78594E+00 rms(prec ) = 0.85888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 5.8159 2.3851 1.3042 1.3042 0.8616 0.8616 0.5533 0.5533 0.5567 0.2470 0.2945 0.2945 0.1345 0.2730 0.2565 0.2092 0.1934 0.1249 0.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.30460070 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399419.94719695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67468433 PAW double counting = 61513.67294288 -59890.45796647 entropy T*S EENTRO = -0.02928384 eigenvalues EBANDS = -2146.82723137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25493431 eV energy without entropy = -411.22565047 energy(sigma->0) = -411.24517303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.2140670E-02 (-0.3705363E-02) number of electron 674.0000014 magnetization 23.7752891 augmentation part 199.0545597 magnetization 18.2708516 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.497763 electrons x Angstroem Tr[quadrupol] -14409.388439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007249 eV added-field ion interaction -20.894522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94912E+00 rms(broyden)= 0.94843E+00 rms(prec ) = 0.10921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8458 5.8167 2.3106 1.2902 1.2902 0.8787 0.8787 0.3802 0.3802 0.5750 0.5750 0.5580 0.1345 0.2930 0.2930 0.2909 0.2573 0.2124 0.2124 0.1913 0.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.75041152 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399422.86001670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73385001 PAW double counting = 61514.27842190 -59891.08856852 entropy T*S EENTRO = -0.03118543 eigenvalues EBANDS = -2142.39450417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25707498 eV energy without entropy = -411.22588955 energy(sigma->0) = -411.24667983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) : 0.4712180E+00 (-0.4972228E-03) number of electron 674.0000014 magnetization 25.6821478 augmentation part 199.0508061 magnetization 20.1212380 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.496600 electrons x Angstroem Tr[quadrupol] -14409.415928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007215 eV added-field ion interaction -20.845714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95085E+00 rms(broyden)= 0.95082E+00 rms(prec ) = 0.10953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 5.8990 2.2150 1.1882 1.2175 1.2175 0.9086 0.9086 0.4393 0.6289 0.6289 0.5550 0.3229 0.3229 0.2863 0.2863 0.1345 0.2463 0.2123 0.1999 0.1903 0.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.79925332 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399423.16877853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19998278 PAW double counting = 61516.82141213 -59893.64391135 entropy T*S EENTRO = -0.03138118 eigenvalues EBANDS = -2142.11695059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78585702 eV energy without entropy = -410.75447584 energy(sigma->0) = -410.77539662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14081 total energy-change (2. order) : 0.9219079E+00 (-0.1004840E-01) number of electron 674.0000014 magnetization 27.3765028 augmentation part 199.0817699 magnetization 20.5900238 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.472940 electrons x Angstroem Tr[quadrupol] -14409.228721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006544 eV added-field ion interaction -19.852552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93832E+00 rms(broyden)= 0.93832E+00 rms(prec ) = 0.10837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 5.9741 2.2384 1.7997 1.2047 1.2047 0.8820 0.8820 0.4230 0.6562 0.6562 0.5499 0.3896 0.3896 0.1345 0.2912 0.2912 0.2839 0.2520 0.2097 0.1930 0.1773 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.79308652 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399424.31370196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05022801 PAW double counting = 61565.76486815 -59942.77805319 entropy T*S EENTRO = -0.03378743 eigenvalues EBANDS = -2141.70110562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86394910 eV energy without entropy = -409.83016167 energy(sigma->0) = -409.85268663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14007 total energy-change (2. order) : 0.3016765E+00 (-0.4942470E-02) number of electron 674.0000014 magnetization 29.9952636 augmentation part 199.1509571 magnetization 22.0738324 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.479756 electrons x Angstroem Tr[quadrupol] -14408.967985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006734 eV added-field ion interaction -20.138630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89978E+00 rms(broyden)= 0.89977E+00 rms(prec ) = 0.10465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 6.2032 2.8461 2.2604 1.2590 1.2590 0.8820 0.8820 0.4154 0.7065 0.7065 0.5458 0.5458 0.5471 0.3195 0.2900 0.2900 0.1345 0.2770 0.2487 0.2099 0.1928 0.1759 0.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.50681866 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399419.43848393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37319696 PAW double counting = 61561.82030673 -59938.79650280 entropy T*S EENTRO = -0.02853639 eigenvalues EBANDS = -2146.35358828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56227264 eV energy without entropy = -409.53373625 energy(sigma->0) = -409.55276051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15435 total energy-change (2. order) :-0.2075846E+00 (-0.1371930E-01) number of electron 674.0000014 magnetization 33.9263141 augmentation part 199.2290452 magnetization 24.4232446 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.506202 electrons x Angstroem Tr[quadrupol] -14408.838655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007496 eV added-field ion interaction -21.248775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89202E+00 rms(broyden)= 0.89199E+00 rms(prec ) = 0.10331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 6.2943 4.2177 2.2497 1.3317 1.3317 0.9600 0.9600 0.7446 0.7446 0.4139 0.5847 0.5847 0.5366 0.3358 0.2893 0.2893 0.2928 0.1345 0.2478 0.2129 0.2073 0.1926 0.1766 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.39591054 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399415.05395815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53934622 PAW double counting = 61542.12310643 -59918.95730259 entropy T*S EENTRO = -0.01170485 eigenvalues EBANDS = -2150.15977130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76985728 eV energy without entropy = -409.75815243 energy(sigma->0) = -409.76595566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16006 total energy-change (2. order) : 0.3642263E+00 (-0.1988984E-01) number of electron 674.0000014 magnetization 36.6579394 augmentation part 199.2048177 magnetization 25.8457207 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.539234 electrons x Angstroem Tr[quadrupol] -14408.741669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008507 eV added-field ion interaction -22.635337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95177E+00 rms(broyden)= 0.95176E+00 rms(prec ) = 0.10945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 6.0602 4.9083 2.2698 1.3363 1.3363 0.9631 0.9631 0.7459 0.7459 0.4138 0.5938 0.5938 0.5315 0.3299 0.2887 0.2887 0.3035 0.1345 0.2457 0.2261 0.2091 0.1927 0.1769 0.0929 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.00833875 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399414.52058499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41463729 PAW double counting = 61579.95006420 -59956.89270454 entropy T*S EENTRO = -0.00101998 eigenvalues EBANDS = -2149.71887817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40563102 eV energy without entropy = -409.40461104 energy(sigma->0) = -409.40529103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13745 total energy-change (2. order) : 0.6265696E+00 (-0.6211887E-02) number of electron 674.0000014 magnetization 27.7952492 augmentation part 199.2197081 magnetization 16.3847894 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.547339 electrons x Angstroem Tr[quadrupol] -14408.573015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008764 eV added-field ion interaction -22.975552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10018E+01 rms(broyden)= 0.10018E+01 rms(prec ) = 0.11340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 7.9142 2.1558 1.9092 1.4553 1.4553 1.1102 0.9888 0.9888 0.4137 0.7212 0.7212 0.6419 0.6419 0.5220 0.3767 0.3199 0.2894 0.2894 0.1345 0.2670 0.2510 0.2099 0.1929 0.1862 0.1750 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.66786651 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399415.04031830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.25120634 PAW double counting = 61614.46935658 -59991.45558507 entropy T*S EENTRO = 0.00349749 eigenvalues EBANDS = -2149.02960139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77906142 eV energy without entropy = -408.78255891 energy(sigma->0) = -408.78022725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16991 total energy-change (2. order) :-0.2191803E+01 (-0.7823861E-01) number of electron 674.0000014 magnetization 23.7807484 augmentation part 199.1750684 magnetization 14.8401663 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.539627 electrons x Angstroem Tr[quadrupol] -14409.041844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008519 eV added-field ion interaction -22.651851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88078E+00 rms(broyden)= 0.88075E+00 rms(prec ) = 0.10363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 9.7734 2.1917 1.7059 1.7059 1.6428 1.6428 1.0684 1.0684 0.7473 0.7473 0.4139 0.6371 0.6371 0.5255 0.5255 0.3626 0.1345 0.2900 0.2900 0.2972 0.2704 0.2504 0.2099 0.1931 0.1835 0.1761 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.99181193 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399404.26138211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47600412 PAW double counting = 61544.45334983 -59921.67607473 entropy T*S EENTRO = -0.01149428 eigenvalues EBANDS = -2159.29759537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97086421 eV energy without entropy = -410.95936993 energy(sigma->0) = -410.96703278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16569 total energy-change (2. order) :-0.8192132E+00 (-0.4012662E-01) number of electron 674.0000014 magnetization 20.2829890 augmentation part 199.8936963 magnetization 13.1631521 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.508365 electrons x Angstroem Tr[quadrupol] -14407.385431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007561 eV added-field ion interaction -38.024079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49281E+00 rms(broyden)= 0.48966E+00 rms(prec ) = 0.50626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 11.3047 2.2498 1.7685 1.7685 1.7247 1.7247 1.0852 1.0852 0.4139 0.7390 0.7390 0.6315 0.6315 0.5629 0.5629 0.3768 0.1345 0.2899 0.2899 0.3109 0.2875 0.2510 0.2510 0.2099 0.1930 0.1839 0.1759 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.62054255 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399364.14533493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32427556 PAW double counting = 61520.45437129 -59897.85756685 entropy T*S EENTRO = -0.02204371 eigenvalues EBANDS = -2183.51883778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79007745 eV energy without entropy = -411.76803374 energy(sigma->0) = -411.78272955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16004 total energy-change (2. order) :-0.1576104E+01 (-0.2152261E-01) number of electron 674.0000014 magnetization 17.7303427 augmentation part 199.9526942 magnetization 12.1949232 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.469033 electrons x Angstroem Tr[quadrupol] -14407.536642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006436 eV added-field ion interaction -25.286231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53748E+00 rms(broyden)= 0.53732E+00 rms(prec ) = 0.55318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 12.2896 2.2137 1.7816 1.7816 1.7742 1.7742 1.0920 1.0920 0.4139 0.7383 0.7383 0.6621 0.6621 0.5677 0.5677 0.4175 0.2893 0.2893 0.3320 0.3160 0.1345 0.2636 0.2506 0.2098 0.2181 0.1933 0.1834 0.1760 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.35951583 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399333.83868836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56678965 PAW double counting = 61502.61089476 -59880.19186447 entropy T*S EENTRO = -0.02943955 eigenvalues EBANDS = -2226.19790605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.36618177 eV energy without entropy = -413.33674222 energy(sigma->0) = -413.35636859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14566 total energy-change (2. order) :-0.4596312E+00 (-0.7829026E-02) number of electron 674.0000014 magnetization 13.1240942 augmentation part 199.9833947 magnetization 8.8489590 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.414640 electrons x Angstroem Tr[quadrupol] -14407.211416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005030 eV added-field ion interaction -18.642436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60047E+00 rms(broyden)= 0.60046E+00 rms(prec ) = 0.62085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 13.9883 1.7011 1.7011 2.1492 1.8306 1.8306 1.1163 1.1163 0.8212 0.8212 0.4139 0.6902 0.6902 0.5835 0.5835 0.4321 0.3707 0.3707 0.2901 0.2901 0.1345 0.2878 0.2667 0.2503 0.2099 0.1932 0.1844 0.1757 0.1757 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.00471622 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399310.92553769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93217385 PAW double counting = 61505.52280185 -59883.29521224 entropy T*S EENTRO = -0.02479098 eigenvalues EBANDS = -2255.39448038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82581297 eV energy without entropy = -413.80102199 energy(sigma->0) = -413.81754931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15222 total energy-change (2. order) :-0.2030401E+00 (-0.1796143E-01) number of electron 674.0000014 magnetization 9.5353813 augmentation part 200.0202945 magnetization 7.0853685 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.313915 electrons x Angstroem Tr[quadrupol] -14406.404849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002883 eV added-field ion interaction -10.367322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66103E+00 rms(broyden)= 0.66102E+00 rms(prec ) = 0.68401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 15.4234 2.1702 1.8302 1.8302 1.6046 1.6046 1.1329 1.1329 0.8827 0.8827 0.4139 0.6779 0.6779 0.5958 0.5958 0.4422 0.4422 0.3900 0.2904 0.2904 0.1345 0.2939 0.2716 0.2484 0.2484 0.2099 0.0930 0.1929 0.1827 0.1774 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28197702 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399272.35582676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45332029 PAW double counting = 61506.57061123 -59884.51678931 entropy T*S EENTRO = 0.00012491 eigenvalues EBANDS = -2301.81678685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02885306 eV energy without entropy = -414.02897797 energy(sigma->0) = -414.02889470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14113 total energy-change (2. order) : 0.1889953E-01 (-0.1317023E-01) number of electron 674.0000014 magnetization 8.6380804 augmentation part 200.0531029 magnetization 6.9798251 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.251498 electrons x Angstroem Tr[quadrupol] -14405.654501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001850 eV added-field ion interaction -5.304449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65572E+00 rms(broyden)= 0.65571E+00 rms(prec ) = 0.67338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 15.5025 2.1669 1.8227 1.8227 1.6058 1.6058 1.1321 1.1321 0.8713 0.8713 0.4139 0.6680 0.6680 0.5973 0.5973 0.4160 0.4160 0.4038 0.2909 0.2909 0.2907 0.2687 0.1345 0.2490 0.0930 0.2035 0.2035 0.2098 0.1941 0.1867 0.1710 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34588320 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399243.74990020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25602035 PAW double counting = 61491.85982543 -59869.76568976 entropy T*S EENTRO = 0.01385909 eigenvalues EBANDS = -2335.32446805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00995353 eV energy without entropy = -414.02381262 energy(sigma->0) = -414.01457322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) : 0.1458456E+00 (-0.2249849E-02) number of electron 674.0000014 magnetization 8.7285391 augmentation part 200.0634977 magnetization 7.2026133 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.230784 electrons x Angstroem Tr[quadrupol] -14405.465162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001558 eV added-field ion interaction -3.490403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67195E+00 rms(broyden)= 0.67195E+00 rms(prec ) = 0.69208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 15.4948 2.1599 1.8240 1.8240 1.6110 1.6110 1.1336 1.1336 0.8627 0.8627 0.4139 0.6677 0.6677 0.5972 0.5972 0.4133 0.4133 0.4010 0.2140 0.2140 0.2906 0.2906 0.2926 0.1345 0.2691 0.2486 0.2340 0.2099 0.0930 0.1929 0.1825 0.1775 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16022143 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399235.86174340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31767242 PAW double counting = 61491.90531086 -59869.82150215 entropy T*S EENTRO = 0.01515073 eigenvalues EBANDS = -2344.93373426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86410793 eV energy without entropy = -413.87925867 energy(sigma->0) = -413.86915818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.5139636E-03 (-0.3090535E-03) number of electron 674.0000014 magnetization 8.7835352 augmentation part 200.0613745 magnetization 7.2437281 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.238978 electrons x Angstroem Tr[quadrupol] -14405.615097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001671 eV added-field ion interaction -2.901309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66192E+00 rms(broyden)= 0.66192E+00 rms(prec ) = 0.68165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 15.4947 2.1446 1.8354 1.8354 1.6671 1.6671 1.1447 1.1447 0.8518 0.8518 0.6399 0.6399 0.4139 0.6796 0.6796 0.5902 0.5902 0.4639 0.4639 0.3998 0.1345 0.2897 0.2897 0.2981 0.2981 0.2725 0.2573 0.2495 0.2099 0.0930 0.1931 0.1839 0.1756 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74920227 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399238.59593332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34914732 PAW double counting = 61487.93909083 -59865.83116584 entropy T*S EENTRO = 0.01501513 eigenvalues EBANDS = -2342.84449469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86462190 eV energy without entropy = -413.87963702 energy(sigma->0) = -413.86962694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.6002332E-01 (-0.2400471E-03) number of electron 674.0000014 magnetization 8.8684774 augmentation part 200.0582681 magnetization 7.3247464 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.246508 electrons x Angstroem Tr[quadrupol] -14405.730387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001778 eV added-field ion interaction -2.992729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65210E+00 rms(broyden)= 0.65210E+00 rms(prec ) = 0.67241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 15.4959 2.1500 1.8338 1.8338 1.6855 1.6855 1.1453 1.1453 0.8627 0.8627 0.7047 0.7047 0.4139 0.6807 0.6807 0.5905 0.5905 0.4634 0.4634 0.4060 0.2893 0.2893 0.2953 0.2953 0.1345 0.2799 0.2592 0.2494 0.2099 0.0930 0.1931 0.1841 0.1750 0.1701 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65767523 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399241.31375185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31825246 PAW double counting = 61485.95548749 -59863.83919701 entropy T*S EENTRO = 0.01496019 eigenvalues EBANDS = -2340.07258814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92464521 eV energy without entropy = -413.93960540 energy(sigma->0) = -413.92963194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.6847432E-01 (-0.2460209E-03) number of electron 674.0000014 magnetization 9.0583996 augmentation part 200.0546109 magnetization 7.5085861 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.253887 electrons x Angstroem Tr[quadrupol] -14405.830491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001886 eV added-field ion interaction -3.082316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64072E+00 rms(broyden)= 0.64072E+00 rms(prec ) = 0.66121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 15.6041 2.1217 1.8464 1.8464 1.6011 1.6011 0.8813 1.1468 1.1468 0.8746 0.8746 0.8208 0.8208 0.4139 0.6827 0.6827 0.5843 0.5843 0.4858 0.4858 0.4004 0.2896 0.2896 0.3078 0.3078 0.1345 0.2749 0.2571 0.2496 0.0930 0.2099 0.2270 0.1931 0.1838 0.1757 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56798057 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399243.65841745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27610849 PAW double counting = 61486.34368971 -59864.23326328 entropy T*S EENTRO = 0.01494662 eigenvalues EBANDS = -2337.65868060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99311953 eV energy without entropy = -414.00806615 energy(sigma->0) = -413.99810174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15730 total energy-change (2. order) :-0.4068319E+00 (-0.6104609E-02) number of electron 674.0000014 magnetization 7.5410315 augmentation part 200.0418826 magnetization 5.9971529 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.291034 electrons x Angstroem Tr[quadrupol] -14406.206768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002478 eV added-field ion interaction -4.401630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56982E+00 rms(broyden)= 0.56981E+00 rms(prec ) = 0.58907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 16.9088 1.9804 1.9748 1.9508 1.9508 1.5505 1.5505 1.2758 1.2758 1.1626 1.1626 0.8405 0.8405 0.4139 0.6982 0.6982 0.5578 0.5578 0.5478 0.5478 0.4620 0.3425 0.3366 0.2899 0.2899 0.1345 0.2939 0.2644 0.2527 0.2487 0.2099 0.0930 0.1931 0.1838 0.1696 0.1756 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24807493 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399252.02724802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96202895 PAW double counting = 61491.72387468 -59869.68369046 entropy T*S EENTRO = 0.01533978 eigenvalues EBANDS = -2327.99284772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39995144 eV energy without entropy = -414.41529123 energy(sigma->0) = -414.40506470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17749 total energy-change (2. order) :-0.1112452E+01 (-0.3398295E-01) number of electron 674.0000014 magnetization 5.5510364 augmentation part 200.0650672 magnetization 4.2661590 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.361167 electrons x Angstroem Tr[quadrupol] -14406.182639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003816 eV added-field ion interaction -18.393404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35287E+00 rms(broyden)= 0.35287E+00 rms(prec ) = 0.36791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 18.7508 2.4688 2.1407 2.1407 1.7554 1.7554 1.6900 1.2542 1.2542 1.2097 1.2097 0.8789 0.8789 0.4139 0.7169 0.7169 0.5972 0.5972 0.5620 0.5620 0.4811 0.3602 0.3602 0.1345 0.2899 0.2899 0.3030 0.2779 0.2632 0.2536 0.2494 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25496210 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399253.93479316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84624008 PAW double counting = 61494.79299989 -59873.00869949 entropy T*S EENTRO = 0.01600974 eigenvalues EBANDS = -2311.83363913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51240356 eV energy without entropy = -415.52841330 energy(sigma->0) = -415.51774014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17640 total energy-change (2. order) :-0.6781074E+00 (-0.1773637E-01) number of electron 674.0000014 magnetization 5.6738611 augmentation part 200.1130467 magnetization 4.7137077 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.371823 electrons x Angstroem Tr[quadrupol] -14406.502918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004045 eV added-field ion interaction -12.279821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24097E+00 rms(broyden)= 0.24097E+00 rms(prec ) = 0.27490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 19.0530 2.5404 2.2211 2.2211 1.8409 1.8409 1.6523 1.2504 1.2504 1.2570 1.2570 0.9174 0.9174 0.4139 0.7282 0.7282 0.6303 0.6303 0.5549 0.5549 0.4480 0.4480 0.3820 0.3292 0.2898 0.2898 0.1345 0.2986 0.2773 0.2614 0.2518 0.2495 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.36831656 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399242.72500088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02226205 PAW double counting = 61499.11564533 -59877.62060376 entropy T*S EENTRO = 0.01108954 eigenvalues EBANDS = -2328.71673618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19051093 eV energy without entropy = -416.20160047 energy(sigma->0) = -416.19420744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15961 total energy-change (2. order) :-0.1407020E+00 (-0.2807250E-02) number of electron 674.0000014 magnetization 5.2207830 augmentation part 200.1169536 magnetization 4.2402035 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.344243 electrons x Angstroem Tr[quadrupol] -14406.127217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003467 eV added-field ion interaction -8.287661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22636E+00 rms(broyden)= 0.22636E+00 rms(prec ) = 0.24928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 20.1639 2.5278 2.6228 2.6228 1.7247 1.7247 1.6884 1.2541 1.2541 1.3055 1.3055 0.9870 0.9870 0.4139 0.7462 0.7462 0.6490 0.6490 0.5890 0.5890 0.5243 0.5243 0.4341 0.3490 0.3311 0.2899 0.2899 0.1345 0.2981 0.2639 0.2639 0.2498 0.2516 0.2099 0.0930 0.1931 0.1838 0.1757 0.1696 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36105404 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399229.63959421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80304186 PAW double counting = 61521.45056730 -59900.09804478 entropy T*S EENTRO = 0.01088541 eigenvalues EBANDS = -2345.57363896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33121292 eV energy without entropy = -416.34209834 energy(sigma->0) = -416.33484139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16753 total energy-change (2. order) :-0.2147111E+00 (-0.2628606E-02) number of electron 674.0000014 magnetization 2.6744505 augmentation part 200.1380711 magnetization 1.7775140 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.241288 electrons x Angstroem Tr[quadrupol] -14404.321520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction -12.288277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21025E+00 rms(broyden)= 0.21025E+00 rms(prec ) = 0.22235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 21.9691 2.9192 2.9192 2.4877 1.8856 1.2581 1.2581 1.4705 1.4705 1.3810 1.3810 1.0597 1.0597 0.4139 0.7881 0.7881 0.7041 0.7041 0.5591 0.5591 0.5754 0.5268 0.5268 0.3703 0.1345 0.3510 0.2899 0.2899 0.3136 0.2940 0.2637 0.2618 0.2502 0.2502 0.2099 0.0930 0.1931 0.1838 0.1757 0.1697 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.36220167 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399190.68335882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46207641 PAW double counting = 61552.04907071 -59930.86237632 entropy T*S EENTRO = 0.00908904 eigenvalues EBANDS = -2380.23714313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54592403 eV energy without entropy = -416.55501307 energy(sigma->0) = -416.54895371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17458 total energy-change (2. order) :-0.2847526E+00 (-0.6112187E-02) number of electron 674.0000014 magnetization 1.5992464 augmentation part 200.1983606 magnetization 1.1937949 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.101711 electrons x Angstroem Tr[quadrupol] -14402.403502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction -5.786839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11922E+00 rms(broyden)= 0.11921E+00 rms(prec ) = 0.13892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 22.3654 3.0238 3.0238 2.4738 1.8201 1.2590 1.2590 1.4419 1.4419 1.4252 1.4252 1.0578 1.0578 0.8261 0.8261 0.4139 0.7003 0.7003 0.6089 0.5555 0.5555 0.5238 0.5238 0.4102 0.3647 0.1345 0.3284 0.2898 0.2898 0.0930 0.2951 0.2810 0.2616 0.2570 0.2524 0.2485 0.2099 0.1931 0.1838 0.1757 0.1696 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.86504028 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399134.08261234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09774720 PAW double counting = 61553.59057394 -59932.43339274 entropy T*S EENTRO = 0.00347562 eigenvalues EBANDS = -2443.22602506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83067667 eV energy without entropy = -416.83415229 energy(sigma->0) = -416.83183521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15669 total energy-change (2. order) :-0.5997375E-01 (-0.2018483E-02) number of electron 674.0000014 magnetization 1.3439282 augmentation part 200.2132296 magnetization 1.1724831 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.052090 electrons x Angstroem Tr[quadrupol] -14401.698404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.119068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10005E+00 rms(broyden)= 0.10004E+00 rms(prec ) = 0.12021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 22.3658 3.0423 3.0423 2.4741 1.7592 1.2591 1.2591 1.4343 1.4343 1.4569 1.4569 1.0554 1.0554 0.8305 0.8305 0.4139 0.6912 0.6912 0.5518 0.5518 0.5916 0.5339 0.5339 0.3656 0.3656 0.1345 0.2821 0.2821 0.2899 0.2899 0.3164 0.2927 0.0930 0.2654 0.2605 0.2502 0.2502 0.2099 0.1931 0.1838 0.1757 0.1697 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53303479 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399114.60589862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02682382 PAW double counting = 61560.43493517 -59939.30041237 entropy T*S EENTRO = 0.00239492 eigenvalues EBANDS = -2465.33604453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89065042 eV energy without entropy = -416.89304534 energy(sigma->0) = -416.89144872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12422 total energy-change (2. order) :-0.2843798E-01 (-0.2081582E-03) number of electron 674.0000014 magnetization 0.6949138 augmentation part 200.2122680 magnetization 0.5835099 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.038354 electrons x Angstroem Tr[quadrupol] -14401.436273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -2.296561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97448E-01 rms(broyden)= 0.97448E-01 rms(prec ) = 0.11527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 22.6769 3.1414 3.1414 2.4809 1.2598 1.2598 1.6000 1.6000 1.4254 1.4254 1.5016 1.0562 1.0562 0.8919 0.8919 0.4139 0.7629 0.7629 0.6839 0.6839 0.5933 0.5662 0.5662 0.5221 0.5221 0.3684 0.1345 0.3517 0.2899 0.2899 0.3187 0.2971 0.0930 0.2715 0.2644 0.2521 0.2521 0.2485 0.2099 0.1931 0.1838 0.1757 0.1697 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35557849 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399108.10019296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98830551 PAW double counting = 61568.94942279 -59947.83981275 entropy T*S EENTRO = 0.00192687 eigenvalues EBANDS = -2472.62883276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91908840 eV energy without entropy = -416.92101527 energy(sigma->0) = -416.91973069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14796 total energy-change (2. order) :-0.7938961E-01 (-0.5904974E-03) number of electron 674.0000014 magnetization 0.2606975 augmentation part 200.2135356 magnetization 0.2986526 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.003278 electrons x Angstroem Tr[quadrupol] -14400.680172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.196282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98898E-01 rms(broyden)= 0.98897E-01 rms(prec ) = 0.11097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 23.0485 2.3780 2.9734 2.3274 1.1922 1.1922 1.5171 1.5171 1.5927 1.5927 1.0995 1.0995 0.4291 0.8197 0.8197 0.7070 0.7070 0.6673 0.5430 0.5430 0.5074 0.5074 0.0762 0.3769 0.3769 0.3384 0.1326 0.3070 0.2930 0.1713 0.1713 0.1756 0.1924 0.1838 0.2106 0.2648 0.2648 0.2492 0.2492 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45590044 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399088.02332149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84835607 PAW double counting = 61586.48602132 -59965.42754057 entropy T*S EENTRO = 0.00155862 eigenvalues EBANDS = -2494.69396881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99847801 eV energy without entropy = -417.00003663 energy(sigma->0) = -416.99899755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14463 total energy-change (2. order) :-0.6903120E-01 (-0.5588293E-03) number of electron 674.0000014 magnetization 0.2934994 augmentation part 200.2066567 magnetization 0.4168516 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.004195 electrons x Angstroem Tr[quadrupol] -14400.318137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.238663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.10365E+00 rms(prec ) = 0.11242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 23.3575 2.4180 3.0085 2.1505 1.7227 1.7227 1.5128 1.5128 1.1897 1.1897 1.1094 1.1094 0.4231 0.8086 0.8086 0.8157 0.8157 0.7367 0.6514 0.5340 0.5340 0.5102 0.0784 0.4222 0.1343 0.3686 0.3446 0.3300 0.1714 0.1714 0.1754 0.1838 0.1924 0.3032 0.2927 0.2105 0.2633 0.2633 0.2447 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41351884 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399079.50831956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74672989 PAW double counting = 61585.09322861 -59963.97187023 entropy T*S EENTRO = 0.00180563 eigenvalues EBANDS = -2503.19711879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06750921 eV energy without entropy = -417.06931484 energy(sigma->0) = -417.06811109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14171 total energy-change (2. order) :-0.1093062E+00 (-0.6308744E-03) number of electron 674.0000014 magnetization 0.3292583 augmentation part 200.2005168 magnetization 0.4250244 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.018141 electrons x Angstroem Tr[quadrupol] -14399.949862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.977984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74301E-01 rms(broyden)= 0.74300E-01 rms(prec ) = 0.78872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 23.5414 2.3933 3.2135 2.5809 2.1147 1.5091 1.5091 1.1897 1.1897 1.2756 1.2756 1.2180 1.2180 0.4276 0.7933 0.7933 0.7065 0.7065 0.6289 0.5334 0.5334 0.5487 0.5487 0.0788 0.1346 0.3784 0.3733 0.3468 0.3197 0.1714 0.1714 0.1755 0.1838 0.1925 0.3020 0.2105 0.2859 0.2648 0.2603 0.2443 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67418911 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399071.41561784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60473385 PAW double counting = 61576.57171061 -59955.34755271 entropy T*S EENTRO = 0.00152122 eigenvalues EBANDS = -2510.62031609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17681544 eV energy without entropy = -417.17833666 energy(sigma->0) = -417.17732251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14127 total energy-change (2. order) :-0.8899081E-01 (-0.5994238E-03) number of electron 674.0000014 magnetization 0.1971145 augmentation part 200.1962785 magnetization 0.2536079 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.020860 electrons x Angstroem Tr[quadrupol] -14399.593454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.062367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53502E-01 rms(broyden)= 0.53501E-01 rms(prec ) = 0.58374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 23.6542 3.8937 2.3793 2.6529 2.1504 1.5054 1.5054 1.5394 1.5394 1.1837 1.1837 1.1323 1.1323 0.4291 0.8075 0.8075 0.7405 0.7405 0.6407 0.6407 0.5353 0.5353 0.5077 0.0767 0.4201 0.3686 0.3686 0.1312 0.3414 0.3145 0.1714 0.1714 0.1757 0.1838 0.1925 0.2106 0.2967 0.2850 0.2639 0.2601 0.2499 0.2499 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58980266 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399062.93099536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49216575 PAW double counting = 61568.46412675 -59947.17268001 entropy T*S EENTRO = 0.00143514 eigenvalues EBANDS = -2519.06417759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26580624 eV energy without entropy = -417.26724139 energy(sigma->0) = -417.26628463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14067 total energy-change (2. order) :-0.6498499E-01 (-0.5174941E-03) number of electron 674.0000014 magnetization -0.0055719 augmentation part 200.1985365 magnetization 0.0451094 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.016874 electrons x Angstroem Tr[quadrupol] -14399.198355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.809024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46592E-01 rms(broyden)= 0.46591E-01 rms(prec ) = 0.52790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 23.6110 4.7594 2.3830 2.4740 2.4740 1.1853 1.1853 1.5063 1.5063 1.5748 1.5748 1.1196 1.1196 0.4293 0.8921 0.8143 0.8143 0.7537 0.7537 0.6188 0.5361 0.5361 0.5111 0.5111 0.0761 0.4123 0.3733 0.1310 0.3455 0.3287 0.1713 0.1713 0.1757 0.1838 0.1925 0.3024 0.2106 0.2904 0.2673 0.2673 0.2430 0.2551 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84314983 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399052.65855079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40256545 PAW double counting = 61563.62077483 -59942.31207982 entropy T*S EENTRO = 0.00104015 eigenvalues EBANDS = -2529.58220729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33079123 eV energy without entropy = -417.33183138 energy(sigma->0) = -417.33113795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13732 total energy-change (2. order) :-0.5514632E-01 (-0.4695307E-03) number of electron 674.0000014 magnetization 0.1762829 augmentation part 200.2025439 magnetization 0.2434900 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.024273 electrons x Angstroem Tr[quadrupol] -14398.901397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.091328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44450E-01 rms(broyden)= 0.44450E-01 rms(prec ) = 0.50228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 16.8270 6.0018 2.0428 2.2322 2.2322 1.2845 1.2845 1.4223 1.4223 1.2707 1.2707 0.5000 1.0074 1.0074 0.8660 0.8660 0.6232 0.6232 0.5184 0.5184 0.4931 0.0822 0.4007 0.3776 0.3485 0.1356 0.3201 0.1712 0.1712 0.1759 0.1932 0.1837 0.3020 0.2908 0.2645 0.2645 0.2384 0.2444 0.2511 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56083738 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399044.96785704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32445010 PAW double counting = 61563.14821010 -59941.85576264 entropy T*S EENTRO = 0.00142788 eigenvalues EBANDS = -2536.95175976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38593756 eV energy without entropy = -417.38736544 energy(sigma->0) = -417.38641352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14189 total energy-change (2. order) :-0.6620703E-01 (-0.6323847E-03) number of electron 674.0000014 magnetization -0.1429581 augmentation part 200.1975157 magnetization -0.1475988 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.058668 electrons x Angstroem Tr[quadrupol] -14398.860536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.462715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34584E-01 rms(broyden)= 0.34582E-01 rms(prec ) = 0.39601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 17.2633 6.9992 2.0719 2.3534 1.2798 1.2798 1.4203 1.4203 1.6193 1.6193 1.2319 1.2319 0.4945 1.0987 0.8627 0.8627 0.6547 0.6547 0.5217 0.5217 0.5545 0.4860 0.0845 0.3944 0.1259 0.3498 0.3482 0.1712 0.1712 0.1759 0.1928 0.1837 0.3121 0.3026 0.2876 0.2637 0.2637 0.2376 0.2510 0.2444 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18936644 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399044.83748128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23188431 PAW double counting = 61567.82145811 -59946.56755536 entropy T*S EENTRO = 0.00133277 eigenvalues EBANDS = -2535.64566600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45214459 eV energy without entropy = -417.45347736 energy(sigma->0) = -417.45258885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13080 total energy-change (2. order) :-0.5133675E-01 (-0.4117557E-03) number of electron 674.0000014 magnetization -0.2242044 augmentation part 200.2046530 magnetization -0.1777636 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.050363 electrons x Angstroem Tr[quadrupol] -14398.592965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -3.767001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44193E-01 rms(broyden)= 0.44193E-01 rms(prec ) = 0.49787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 17.2627 8.5770 2.0756 2.3300 1.8924 1.8924 1.3228 1.3228 1.4045 1.4045 1.2303 1.2303 0.4970 0.8564 0.8564 0.8610 0.8610 0.6315 0.6315 0.5230 0.5230 0.4957 0.0753 0.3930 0.1239 0.3624 0.3478 0.3248 0.1708 0.1716 0.1758 0.1926 0.1835 0.3035 0.2904 0.2710 0.2710 0.2623 0.2369 0.2514 0.2434 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88510674 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399040.16549053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18279524 PAW double counting = 61568.69218636 -59947.46717150 entropy T*S EENTRO = 0.00118637 eigenvalues EBANDS = -2538.98661043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50348134 eV energy without entropy = -417.50466771 energy(sigma->0) = -417.50387680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.6161012E-01 (-0.1763556E-03) number of electron 674.0000014 magnetization -0.2187150 augmentation part 200.2031021 magnetization -0.1638482 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.055140 electrons x Angstroem Tr[quadrupol] -14398.535752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.972681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45621E-01 rms(broyden)= 0.45621E-01 rms(prec ) = 0.49768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 17.2864 8.9472 2.1174 2.2610 2.2610 1.3272 1.3272 1.6318 1.3927 1.3927 1.2875 1.2875 0.4834 0.9414 0.9414 0.8637 0.8637 0.6542 0.6542 0.5290 0.5290 0.5077 0.5077 0.0765 0.1216 0.3811 0.3567 0.3451 0.1715 0.1702 0.1761 0.1850 0.1933 0.2010 0.3139 0.3035 0.2897 0.2630 0.2630 0.2411 0.2456 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67941240 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399037.74198375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12490501 PAW double counting = 61571.73859869 -59950.52359095 entropy T*S EENTRO = 0.00128063 eigenvalues EBANDS = -2542.19822990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56509146 eV energy without entropy = -417.56637210 energy(sigma->0) = -417.56551834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.1992968E-01 (-0.5174054E-04) number of electron 674.0000014 magnetization -0.1049837 augmentation part 200.2000670 magnetization -0.0522953 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.073926 electrons x Angstroem Tr[quadrupol] -14398.553692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -5.749991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40340E-01 rms(broyden)= 0.40340E-01 rms(prec ) = 0.44205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 17.4327 9.6151 2.1566 2.4300 2.4300 1.3265 1.3265 1.4005 1.4005 1.3392 1.3392 1.2837 1.2837 0.4705 0.8660 0.8660 0.7385 0.7316 0.7316 0.5779 0.5245 0.5245 0.4871 0.4871 0.0820 0.1143 0.3762 0.3518 0.3431 0.1930 0.1818 0.1818 0.1759 0.1702 0.1716 0.3100 0.3035 0.2854 0.2658 0.2601 0.2412 0.2457 0.2494 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90203180 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399041.16673202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10575346 PAW double counting = 61572.98651900 -59951.78038225 entropy T*S EENTRO = 0.00122751 eigenvalues EBANDS = -2535.98795506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58502115 eV energy without entropy = -417.58624866 energy(sigma->0) = -417.58543032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11541 total energy-change (2. order) :-0.1981624E-01 (-0.6643426E-04) number of electron 674.0000014 magnetization -0.1236757 augmentation part 200.1954664 magnetization -0.0987167 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.094126 electrons x Angstroem Tr[quadrupol] -14398.619924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction -8.163658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33308E-01 rms(broyden)= 0.33308E-01 rms(prec ) = 0.37192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 9.0995 5.2440 2.3032 2.3916 2.0440 1.5403 1.5403 1.1820 1.1820 1.2741 1.1223 1.1223 1.0241 1.0241 0.4290 0.7476 0.6563 0.6563 0.5089 0.5089 0.5167 0.4456 0.4456 0.0863 0.1352 0.3496 0.3370 0.1836 0.1836 0.1764 0.1705 0.1716 0.3087 0.2924 0.2888 0.2618 0.2618 0.2525 0.2412 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48826515 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399045.31304897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08730000 PAW double counting = 61574.01572704 -59952.81230734 entropy T*S EENTRO = 0.00118369 eigenvalues EBANDS = -2529.42647337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60483739 eV energy without entropy = -417.60602108 energy(sigma->0) = -417.60523195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) : 0.6959892E-02 (-0.2111226E-04) number of electron 674.0000014 magnetization -0.0859215 augmentation part 200.1961412 magnetization -0.0594491 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.106859 electrons x Angstroem Tr[quadrupol] -14398.762543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction -9.905641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31061E-01 rms(broyden)= 0.31061E-01 rms(prec ) = 0.35261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 9.0985 5.6930 2.2179 2.4229 1.5230 1.5230 2.0282 1.5297 1.2117 1.2117 0.4696 1.1198 1.1198 1.0059 1.0059 0.7429 0.6123 0.6123 0.6252 0.6252 0.5042 0.4655 0.4655 0.0628 0.1246 0.3611 0.3564 0.3210 0.1835 0.1780 0.1755 0.1705 0.1714 0.2922 0.2960 0.2784 0.2631 0.2631 0.2531 0.2406 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.74620696 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399049.85813392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09708619 PAW double counting = 61572.04136956 -59950.84371341 entropy T*S EENTRO = 0.00121741 eigenvalues EBANDS = -2523.13642669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59787750 eV energy without entropy = -417.59909490 energy(sigma->0) = -417.59828330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.1171594E-01 (-0.1699670E-04) number of electron 674.0000014 magnetization -0.0280887 augmentation part 200.1935466 magnetization -0.0089893 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.118205 electrons x Angstroem Tr[quadrupol] -14398.829943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction -11.310097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28314E-01 rms(broyden)= 0.28314E-01 rms(prec ) = 0.32403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 9.2259 6.4681 2.1375 2.3935 1.4854 1.4854 2.0741 1.8163 1.2350 1.2350 1.1974 1.1974 0.4974 0.9412 0.9412 0.7998 0.7998 0.6837 0.6837 0.5439 0.5439 0.4832 0.4832 0.0607 0.1290 0.3765 0.3569 0.3450 0.1836 0.1777 0.1757 0.1703 0.1714 0.3112 0.2919 0.2850 0.2742 0.2628 0.2628 0.2406 0.2461 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34167692 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399052.74875681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08844475 PAW double counting = 61571.23577908 -59950.03073610 entropy T*S EENTRO = 0.00118565 eigenvalues EBANDS = -2518.85170334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60959343 eV energy without entropy = -417.61077908 energy(sigma->0) = -417.60998865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.1058926E-01 (-0.3355436E-04) number of electron 674.0000014 magnetization -0.0141951 augmentation part 200.1906911 magnetization -0.0075730 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.134539 electrons x Angstroem Tr[quadrupol] -14398.963758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction -12.471588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23820E-01 rms(broyden)= 0.23820E-01 rms(prec ) = 0.27692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 9.6174 7.5445 2.1515 2.3095 2.3095 1.4761 1.4761 2.0460 1.2363 1.2363 0.4833 1.1377 1.1377 1.1333 0.9364 0.9364 0.7795 0.7235 0.7235 0.5605 0.5346 0.4771 0.4771 0.0622 0.4574 0.1134 0.3741 0.3528 0.1844 0.1764 0.1730 0.1715 0.1703 0.3187 0.3012 0.2895 0.2866 0.2306 0.2637 0.2637 0.2535 0.2406 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.18006511 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399056.90797143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07855021 PAW double counting = 61569.49624058 -59948.28118031 entropy T*S EENTRO = 0.00117466 eigenvalues EBANDS = -2513.54157792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62018269 eV energy without entropy = -417.62135736 energy(sigma->0) = -417.62057425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) :-0.4188070E-02 (-0.1738211E-04) number of electron 674.0000014 magnetization -0.0183340 augmentation part 200.1887461 magnetization -0.0153055 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.147249 electrons x Angstroem Tr[quadrupol] -14399.116226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction -12.331763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21213E-01 rms(broyden)= 0.21213E-01 rms(prec ) = 0.24778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 10.2525 7.4702 2.1472 2.5331 2.5331 1.4862 1.4862 2.0463 1.2310 1.2310 0.4812 1.1247 1.1047 1.1047 1.0229 1.0229 0.7820 0.7820 0.7665 0.6047 0.4927 0.4927 0.4867 0.4867 0.0621 0.0992 0.3955 0.3537 0.3431 0.1915 0.1835 0.1768 0.1704 0.1726 0.1716 0.3139 0.2959 0.2880 0.2714 0.2633 0.2633 0.2533 0.2406 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.31978535 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399060.08851000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07273445 PAW double counting = 61568.53008849 -59947.31300810 entropy T*S EENTRO = 0.00112304 eigenvalues EBANDS = -2510.50110040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62437076 eV energy without entropy = -417.62549380 energy(sigma->0) = -417.62474511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8552 total energy-change (2. order) :-0.7720460E-03 (-0.5921497E-05) number of electron 674.0000014 magnetization 0.1400324 augmentation part 200.1883884 magnetization 0.1430403 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.154062 electrons x Angstroem Tr[quadrupol] -14399.228421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000694 eV added-field ion interaction -11.983002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19762E-01 rms(broyden)= 0.19762E-01 rms(prec ) = 0.23293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 7.7004 3.1148 1.6178 1.6178 2.0050 2.0050 1.7312 1.3658 1.3658 1.0465 1.0465 1.0548 0.8680 0.8680 0.8005 0.8005 0.6507 0.5901 0.5901 0.5475 0.4628 0.1230 0.1230 0.3645 0.3645 0.1807 0.1807 0.1717 0.1717 0.1697 0.3277 0.2214 0.3125 0.2958 0.2409 0.2460 0.2856 0.2758 0.2590 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.66848619 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399061.97563104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07010397 PAW double counting = 61567.41588963 -59946.19774474 entropy T*S EENTRO = 0.00116788 eigenvalues EBANDS = -2508.96193111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62514281 eV energy without entropy = -417.62631069 energy(sigma->0) = -417.62553210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13089 total energy-change (2. order) :-0.1439372E-03 (-0.1077136E-03) number of electron 674.0000014 magnetization 0.0616890 augmentation part 200.1829133 magnetization 0.0316711 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.182916 electrons x Angstroem Tr[quadrupol] -14399.578819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000979 eV added-field ion interaction -12.044246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15653E-01 rms(broyden)= 0.15652E-01 rms(prec ) = 0.18597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 7.9609 3.1397 1.6330 1.6330 1.9961 1.9961 1.7301 1.3237 1.3237 1.0320 1.0320 1.1752 0.9225 0.9225 0.7473 0.7473 0.6388 0.6388 0.6604 0.5531 0.4627 0.4029 0.1583 0.1583 0.3623 0.1688 0.1688 0.1689 0.1715 0.1808 0.1934 0.3359 0.3173 0.3018 0.2915 0.2781 0.2781 0.2465 0.2406 0.2570 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60695715 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399069.97386370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07053677 PAW double counting = 61564.55768612 -59943.32849890 entropy T*S EENTRO = 0.00110797 eigenvalues EBANDS = -2500.91372857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62528675 eV energy without entropy = -417.62639471 energy(sigma->0) = -417.62565607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7933 total energy-change (2. order) : 0.1791933E-03 (-0.4162197E-05) number of electron 674.0000014 magnetization -0.0309412 augmentation part 200.1831617 magnetization -0.0436329 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.185873 electrons x Angstroem Tr[quadrupol] -14399.685157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001011 eV added-field ion interaction -11.129855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14420E-01 rms(broyden)= 0.14420E-01 rms(prec ) = 0.17301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 7.9669 3.2129 1.6261 1.6261 1.9727 1.9727 1.7206 1.7206 1.2363 1.2363 1.0844 1.0844 0.9102 0.9102 0.7423 0.7423 0.7523 0.6615 0.6615 0.5601 0.4655 0.4655 0.1524 0.1524 0.3595 0.1691 0.1708 0.1708 0.1825 0.1769 0.2029 0.3459 0.3257 0.2935 0.2935 0.3117 0.2953 0.2405 0.2464 0.2627 0.2595 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52131691 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399071.13718624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06749344 PAW double counting = 61564.02893728 -59942.80540234 entropy T*S EENTRO = 0.00116530 eigenvalues EBANDS = -2500.65594832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62510755 eV energy without entropy = -417.62627285 energy(sigma->0) = -417.62549598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8403 total energy-change (2. order) : 0.1426979E-02 (-0.7501704E-05) number of electron 674.0000014 magnetization -0.0574515 augmentation part 200.1831785 magnetization -0.0497429 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.194564 electrons x Angstroem Tr[quadrupol] -14399.796458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction -11.069751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13857E-01 rms(broyden)= 0.13857E-01 rms(prec ) = 0.16445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 7.9566 3.2382 1.6417 1.6417 1.9905 1.9905 1.8952 1.8015 1.2207 1.2207 1.0991 1.0991 0.9110 0.8689 0.8689 0.7738 0.7738 0.6676 0.6676 0.5317 0.5317 0.4684 0.3607 0.3607 0.1026 0.3599 0.3412 0.1817 0.1817 0.1669 0.1711 0.1711 0.1805 0.2122 0.3258 0.3092 0.2956 0.2752 0.2752 0.2404 0.2464 0.2549 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58132344 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399073.05978227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06306816 PAW double counting = 61563.33386664 -59942.11662903 entropy T*S EENTRO = 0.00115101 eigenvalues EBANDS = -2498.78119494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62368057 eV energy without entropy = -417.62483158 energy(sigma->0) = -417.62406424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7373 total energy-change (2. order) : 0.1141373E-02 (-0.3710505E-05) number of electron 674.0000014 magnetization -0.0533725 augmentation part 200.1822734 magnetization -0.0390639 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.200665 electrons x Angstroem Tr[quadrupol] -14399.854066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001178 eV added-field ion interaction -11.416840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13215E-01 rms(broyden)= 0.13215E-01 rms(prec ) = 0.15592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 7.9567 3.2652 1.6758 1.6758 1.9615 1.9615 1.9362 1.9362 1.1828 1.1828 1.0755 1.0755 1.1008 1.1008 0.9311 0.7784 0.7784 0.7111 0.6776 0.5850 0.5522 0.5522 0.5020 0.4332 0.1069 0.3673 0.3569 0.1642 0.1689 0.1689 0.1711 0.1835 0.2001 0.2001 0.3171 0.3058 0.3058 0.2983 0.2769 0.2608 0.2563 0.2563 0.2462 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23416420 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399074.49804198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06118983 PAW double counting = 61563.20698716 -59941.99268260 entropy T*S EENTRO = 0.00116485 eigenvalues EBANDS = -2496.98983707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62253920 eV energy without entropy = -417.62370405 energy(sigma->0) = -417.62292749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7672 total energy-change (2. order) : 0.9025623E-03 (-0.4527085E-05) number of electron 674.0000014 magnetization 0.0268087 augmentation part 200.1807974 magnetization 0.0412095 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.208005 electrons x Angstroem Tr[quadrupol] -14399.931197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -11.834436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11931E-01 rms(broyden)= 0.11931E-01 rms(prec ) = 0.14131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 7.5714 3.1936 2.6985 2.3208 2.3208 1.7647 1.1751 1.1751 1.2225 0.8716 0.8716 0.9040 0.9040 0.8003 0.8003 0.7903 0.7903 0.6054 0.6009 0.5315 0.4783 0.3888 0.1374 0.1669 0.1669 0.1684 0.1725 0.1725 0.3540 0.3238 0.3107 0.3107 0.3060 0.3060 0.2402 0.2421 0.2536 0.2536 0.2660 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.81648067 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399076.53133518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06086992 PAW double counting = 61563.26737014 -59942.05482721 entropy T*S EENTRO = 0.00115212 eigenvalues EBANDS = -2494.53586352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62163664 eV energy without entropy = -417.62278876 energy(sigma->0) = -417.62202068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) : 0.1616863E-02 (-0.2708724E-04) number of electron 674.0000014 magnetization -0.0064551 augmentation part 200.1763905 magnetization -0.0086960 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.226136 electrons x Angstroem Tr[quadrupol] -14400.124847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001496 eV added-field ion interaction -12.866011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85350E-02 rms(broyden)= 0.85342E-02 rms(prec ) = 0.10263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 7.7688 3.7835 2.6446 2.6446 2.1809 1.7506 1.1666 1.1666 1.2252 0.8510 0.8510 0.9340 0.9340 0.8253 0.8253 0.7758 0.7758 0.6046 0.5888 0.5888 0.4820 0.1170 0.3746 0.3746 0.3196 0.3196 0.3460 0.1687 0.1708 0.1708 0.1724 0.2076 0.3220 0.3050 0.2963 0.2301 0.2692 0.2606 0.2553 0.2463 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.78467532 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399081.80521852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06173450 PAW double counting = 61563.60530455 -59942.39424715 entropy T*S EENTRO = 0.00111698 eigenvalues EBANDS = -2488.22790187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62001978 eV energy without entropy = -417.62113675 energy(sigma->0) = -417.62039210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7557 total energy-change (2. order) : 0.4425868E-03 (-0.4383201E-05) number of electron 674.0000014 magnetization -0.0070212 augmentation part 200.1757471 magnetization -0.0023518 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.233632 electrons x Angstroem Tr[quadrupol] -14400.238550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -12.595449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77607E-02 rms(broyden)= 0.77604E-02 rms(prec ) = 0.92487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 7.9290 4.1211 2.8012 2.8012 2.0360 1.7313 1.2132 1.2132 1.3405 0.8676 0.8676 0.9816 0.9490 0.8722 0.7326 0.7326 0.6834 0.6375 0.6375 0.6280 0.5086 0.4961 0.1061 0.4355 0.3351 0.3351 0.3563 0.1676 0.1701 0.1701 0.1720 0.2157 0.3274 0.2951 0.3018 0.3136 0.2617 0.2617 0.2557 0.2509 0.2368 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05513693 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399083.70648290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05932692 PAW double counting = 61562.81785674 -59941.60545078 entropy T*S EENTRO = 0.00110854 eigenvalues EBANDS = -2486.59558905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61957719 eV energy without entropy = -417.62068573 energy(sigma->0) = -417.61994670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9153 total energy-change (2. order) : 0.5410980E-03 (-0.1268092E-04) number of electron 674.0000014 magnetization -0.0009276 augmentation part 200.1737275 magnetization 0.0044758 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.247168 electrons x Angstroem Tr[quadrupol] -14400.422410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001787 eV added-field ion interaction -12.587728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62339E-02 rms(broyden)= 0.62332E-02 rms(prec ) = 0.73221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 8.4121 4.1354 2.8331 2.8331 1.9864 1.7220 1.7220 1.1690 1.1690 0.8543 0.8543 1.0848 0.9285 0.9240 0.7105 0.7105 0.7176 0.7176 0.6554 0.6554 0.6062 0.4945 0.4596 0.0992 0.4065 0.3554 0.3373 0.3373 0.1679 0.1703 0.1703 0.1720 0.2087 0.3280 0.3018 0.3018 0.2804 0.2622 0.2384 0.2559 0.2441 0.2514 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.06266689 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399087.35427507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05661444 PAW double counting = 61562.10817630 -59940.89436929 entropy T*S EENTRO = 0.00110729 eigenvalues EBANDS = -2482.95347307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61903609 eV energy without entropy = -417.62014338 energy(sigma->0) = -417.61940519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9158 total energy-change (2. order) : 0.3196677E-04 (-0.1255394E-04) number of electron 674.0000014 magnetization 0.0023112 augmentation part 200.1714593 magnetization 0.0070558 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.260239 electrons x Angstroem Tr[quadrupol] -14400.606988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction -12.476920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43319E-02 rms(broyden)= 0.43307E-02 rms(prec ) = 0.50366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 8.4378 4.5359 3.0229 3.0229 2.0612 2.0612 1.6995 1.1458 1.1458 0.8292 0.8292 1.0627 1.0566 0.7673 0.7673 0.9043 0.8032 0.8032 0.6379 0.6379 0.6181 0.5300 0.0989 0.4544 0.4544 0.1681 0.1703 0.1703 0.1720 0.1982 0.3603 0.3603 0.3537 0.3251 0.3117 0.3117 0.2961 0.2824 0.2357 0.2598 0.2585 0.2438 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.17328119 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399090.88404215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05320147 PAW double counting = 61561.80872703 -59940.59411596 entropy T*S EENTRO = 0.00109930 eigenvalues EBANDS = -2479.53167141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61900412 eV energy without entropy = -417.62010342 energy(sigma->0) = -417.61937056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.4988202E-03 (-0.1007893E-04) number of electron 674.0000014 magnetization 0.0094950 augmentation part 200.1694333 magnetization 0.0133985 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.271384 electrons x Angstroem Tr[quadrupol] -14400.770302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002155 eV added-field ion interaction -12.201567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25430E-02 rms(broyden)= 0.25412E-02 rms(prec ) = 0.29387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 8.3810 2.6966 2.5751 1.9461 1.8670 1.4923 1.4923 0.9849 0.9849 1.1816 1.1816 1.0280 1.0280 0.8994 0.8150 0.8150 0.7246 0.6067 0.6067 0.5087 0.5087 0.4809 0.1049 0.4082 0.3618 0.3562 0.1694 0.1694 0.1715 0.3271 0.2122 0.3023 0.2965 0.2240 0.2778 0.2649 0.2603 0.2445 0.2457 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.44846063 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399093.73201861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04930226 PAW double counting = 61561.42512469 -59940.20703265 entropy T*S EENTRO = 0.00109309 eigenvalues EBANDS = -2476.95894877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61950294 eV energy without entropy = -417.62059604 energy(sigma->0) = -417.61986731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9399 total energy-change (2. order) :-0.3742585E-04 (-0.1370390E-04) number of electron 674.0000014 magnetization 0.0073871 augmentation part 200.1672013 magnetization 0.0092145 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.284215 electrons x Angstroem Tr[quadrupol] -14400.656273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002363 eV added-field ion interaction -17.866435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14063E-02 rms(broyden)= 0.14024E-02 rms(prec ) = 0.15399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 8.3941 2.8950 2.5313 2.0378 1.8561 1.4935 1.4935 1.3470 1.0007 1.0007 1.1853 1.0510 1.0510 0.8806 0.8756 0.8756 0.7113 0.6154 0.6154 0.5001 0.5001 0.5016 0.1048 0.4086 0.3701 0.3581 0.1693 0.1693 0.1716 0.1969 0.3269 0.2240 0.3024 0.2985 0.2892 0.2743 0.2649 0.2607 0.2443 0.2458 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.78338381 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.96876358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04562800 PAW double counting = 61561.10414201 -59939.88380246 entropy T*S EENTRO = 0.00108505 eigenvalues EBANDS = -2468.05572961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61954037 eV energy without entropy = -417.62062542 energy(sigma->0) = -417.61990205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6969 total energy-change (2. order) :-0.3000462E-03 (-0.1397553E-05) number of electron 674.0000014 magnetization 0.0033491 augmentation part 200.1672464 magnetization 0.0050705 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.284153 electrons x Angstroem Tr[quadrupol] -14400.613634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002362 eV added-field ion interaction -18.710342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80546E-03 rms(broyden)= 0.80471E-03 rms(prec ) = 0.87278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 8.3984 3.2561 2.6024 2.0040 1.8651 1.5000 1.5000 1.5366 1.1805 1.1386 1.1386 0.9739 0.9739 0.9037 0.9037 0.8675 0.7085 0.6825 0.5999 0.5148 0.5148 0.5025 0.4667 0.1049 0.3971 0.3601 0.3581 0.1760 0.1692 0.1692 0.1716 0.3259 0.2240 0.3024 0.2972 0.2778 0.2658 0.2442 0.2459 0.2475 0.2568 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.93947853 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.83612321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04441938 PAW double counting = 61561.21281029 -59939.99290666 entropy T*S EENTRO = 0.00110270 eigenvalues EBANDS = -2467.34313786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61984042 eV energy without entropy = -417.62094312 energy(sigma->0) = -417.62020798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6278 total energy-change (2. order) :-0.1977442E-03 (-0.8626466E-06) number of electron 674.0000014 magnetization 0.0026683 augmentation part 200.1673706 magnetization 0.0046670 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.284649 electrons x Angstroem Tr[quadrupol] -14400.618624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction -18.743007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65099E-03 rms(broyden)= 0.65043E-03 rms(prec ) = 0.70675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 8.4003 3.6210 2.6052 1.9283 1.9283 1.5301 1.5301 1.6936 1.0025 1.0025 1.1779 1.1779 1.1307 0.9269 0.9269 0.8654 0.7412 0.7054 0.6025 0.6025 0.5295 0.5295 0.4847 0.0990 0.4105 0.3754 0.3660 0.1681 0.1681 0.1726 0.1726 0.3249 0.3249 0.3015 0.2954 0.2235 0.2773 0.2655 0.2605 0.2558 0.2445 0.2445 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.90680465 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.84634204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04387598 PAW double counting = 61561.17127179 -59939.95152943 entropy T*S EENTRO = 0.00109689 eigenvalues EBANDS = -2467.29973241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62003816 eV energy without entropy = -417.62113505 energy(sigma->0) = -417.62040379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5094 total energy-change (2. order) :-0.1650865E-03 (-0.5798490E-06) number of electron 674.0000014 magnetization 0.0045144 augmentation part 200.1673784 magnetization 0.0061852 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.284979 electrons x Angstroem Tr[quadrupol] -14400.665074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction -17.914433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53410E-03 rms(broyden)= 0.53346E-03 rms(prec ) = 0.59464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 8.4077 3.8159 2.5637 2.0526 2.0526 1.8669 1.5372 1.5372 1.3325 1.1981 0.9928 0.9928 0.9722 0.9722 0.8995 0.8995 0.8495 0.7201 0.6613 0.5926 0.5521 0.5521 0.4737 0.4737 0.0948 0.4052 0.1684 0.1684 0.1726 0.1726 0.3607 0.3678 0.3260 0.2217 0.3063 0.3014 0.2956 0.2748 0.2658 0.2607 0.2447 0.2447 0.2540 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.73537368 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.83142079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04346241 PAW double counting = 61561.21372928 -59939.99424581 entropy T*S EENTRO = 0.00110085 eigenvalues EBANDS = -2468.14271928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62020325 eV energy without entropy = -417.62130410 energy(sigma->0) = -417.62057020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5411 total energy-change (2. order) :-0.2298177E-03 (-0.5415356E-06) number of electron 674.0000014 magnetization 0.0018544 augmentation part 200.1673901 magnetization 0.0027544 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.284997 electrons x Angstroem Tr[quadrupol] -14400.707605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction -17.065233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39040E-03 rms(broyden)= 0.38954E-03 rms(prec ) = 0.41699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 7.2285 4.1007 2.4762 2.3668 1.8060 1.6382 1.6382 1.3012 1.3012 1.2185 1.0797 1.0797 0.8827 0.8827 0.8546 0.7954 0.6539 0.6133 0.6133 0.4963 0.0960 0.4035 0.4035 0.1691 0.1691 0.1751 0.1751 0.3720 0.3516 0.3278 0.2318 0.3068 0.2981 0.2941 0.2809 0.2713 0.2448 0.2588 0.2481 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.58457314 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.71700200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04290811 PAW double counting = 61561.35342233 -59940.13456637 entropy T*S EENTRO = 0.00109777 eigenvalues EBANDS = -2469.10538246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62043307 eV energy without entropy = -417.62153084 energy(sigma->0) = -417.62079899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5032 total energy-change (2. order) :-0.2796784E-03 (-0.4835911E-06) number of electron 674.0000014 magnetization 0.0007660 augmentation part 200.1674591 magnetization 0.0018641 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.285451 electrons x Angstroem Tr[quadrupol] -14400.796189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002384 eV added-field ion interaction -15.389078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49421E-03 rms(broyden)= 0.49352E-03 rms(prec ) = 0.56062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 7.2285 4.4640 2.6149 2.3609 1.8055 1.6455 1.6455 1.3292 1.3292 1.2203 1.0676 1.0676 0.8961 0.8961 0.8503 0.8012 0.6601 0.6120 0.6120 0.5252 0.0950 0.4128 0.4128 0.1691 0.1691 0.1746 0.1746 0.3924 0.3748 0.3376 0.2232 0.2319 0.3092 0.3069 0.2974 0.2771 0.2771 0.2464 0.2630 0.2566 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.26072039 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.66246843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04217217 PAW double counting = 61561.38264679 -59940.16399620 entropy T*S EENTRO = 0.00110075 eigenvalues EBANDS = -2470.83540463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62071274 eV energy without entropy = -417.62181350 energy(sigma->0) = -417.62107966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.1248425E-03 (-0.1701629E-06) number of electron 674.0000014 magnetization -0.0003716 augmentation part 200.1674677 magnetization 0.0007878 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.285654 electrons x Angstroem Tr[quadrupol] -14400.840865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002387 eV added-field ion interaction -14.547707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35158E-03 rms(broyden)= 0.35063E-03 rms(prec ) = 0.41576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 7.2355 4.8805 2.8814 2.3150 1.8405 1.6517 1.6517 1.4273 1.2817 1.2817 1.0490 0.9904 0.9904 0.9371 0.8370 0.8370 0.7033 0.6183 0.6183 0.5799 0.4825 0.0949 0.4097 0.4025 0.3777 0.3561 0.1692 0.1692 0.1740 0.1740 0.1892 0.3351 0.2319 0.3070 0.2997 0.2963 0.2771 0.2738 0.2602 0.2549 0.2464 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.10208817 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.64675691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04194595 PAW double counting = 61561.40459942 -59940.18604297 entropy T*S EENTRO = 0.00110053 eigenvalues EBANDS = -2471.69228818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62083759 eV energy without entropy = -417.62193811 energy(sigma->0) = -417.62120443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3927 total energy-change (2. order) :-0.1826238E-03 (-0.1289737E-06) number of electron 674.0000014 magnetization -0.0008929 augmentation part 200.1674557 magnetization 0.0002859 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.285888 electrons x Angstroem Tr[quadrupol] -14400.886215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002391 eV added-field ion interaction -13.706652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26668E-03 rms(broyden)= 0.26542E-03 rms(prec ) = 0.28537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 7.2387 5.0436 3.1028 2.3193 1.8535 1.7034 1.6385 1.6385 1.2971 1.2971 1.0939 1.0939 1.0219 0.9352 0.8519 0.8295 0.7417 0.6755 0.6183 0.6183 0.5120 0.0925 0.4311 0.4007 0.4007 0.3779 0.1682 0.1682 0.1780 0.1760 0.1724 0.3434 0.3298 0.3082 0.2991 0.2963 0.2337 0.2745 0.2703 0.2608 0.2459 0.2536 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.94313915 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.63943277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04168754 PAW double counting = 61561.43717997 -59940.21873987 entropy T*S EENTRO = 0.00110009 eigenvalues EBANDS = -2472.54047073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62102021 eV energy without entropy = -417.62212030 energy(sigma->0) = -417.62138691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3925 total energy-change (2. order) :-0.2402275E-03 (-0.1166767E-06) number of electron 674.0000014 magnetization -0.0003558 augmentation part 200.1674352 magnetization 0.0006687 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.285992 electrons x Angstroem Tr[quadrupol] -14400.929544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002393 eV added-field ion interaction -12.858338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22633E-03 rms(broyden)= 0.22485E-03 rms(prec ) = 0.24104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 7.4959 5.3953 3.4237 2.3552 2.1674 1.8238 1.6327 1.6327 1.4408 1.2130 1.2130 1.1319 0.9423 0.9196 0.9196 0.8469 0.8241 0.6929 0.6174 0.6174 0.5774 0.5008 0.0815 0.3971 0.3919 0.3825 0.3662 0.1679 0.1679 0.1753 0.1753 0.1716 0.3351 0.3112 0.3046 0.2333 0.2963 0.2909 0.2744 0.2704 0.2608 0.2459 0.2537 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79145141 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.57705517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04138869 PAW double counting = 61561.45147892 -59940.23280079 entropy T*S EENTRO = 0.00110113 eigenvalues EBANDS = -2473.45134104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62126044 eV energy without entropy = -417.62236157 energy(sigma->0) = -417.62162748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3942 total energy-change (2. order) :-0.1892217E-03 (-0.1117529E-06) number of electron 674.0000014 magnetization 0.0005533 augmentation part 200.1674176 magnetization 0.0011256 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.286172 electrons x Angstroem Tr[quadrupol] -14400.972978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction -12.012589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14822E-03 rms(broyden)= 0.14596E-03 rms(prec ) = 0.15714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 6.7449 5.7404 3.3921 2.4187 1.9508 1.9508 1.5476 1.5476 1.3859 1.2210 1.1542 1.0303 0.9743 0.8543 0.7953 0.7953 0.6355 0.6355 0.5630 0.5430 0.5002 0.0937 0.3987 0.3987 0.3581 0.1689 0.1689 0.1748 0.1733 0.3320 0.3139 0.3006 0.2954 0.2842 0.2396 0.2643 0.2643 0.2472 0.2502 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.63719742 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.52406889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04106031 PAW double counting = 61561.44599962 -59940.22698177 entropy T*S EENTRO = 0.00109893 eigenvalues EBANDS = -2474.35027169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62144966 eV energy without entropy = -417.62254859 energy(sigma->0) = -417.62181597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3761 total energy-change (2. order) :-0.9963182E-04 (-0.1065043E-06) number of electron 674.0000014 magnetization 0.0003988 augmentation part 200.1674253 magnetization 0.0005253 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.286331 electrons x Angstroem Tr[quadrupol] -14400.973271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002399 eV added-field ion interaction -12.019256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13149E-03 rms(broyden)= 0.12893E-03 rms(prec ) = 0.15355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 7.8452 6.4400 3.5211 2.4321 1.9705 1.9705 1.5984 1.5984 1.4015 1.1933 1.1933 1.0300 0.9946 0.8753 0.8051 0.8051 0.7130 0.6576 0.5770 0.5330 0.5330 0.0925 0.4019 0.4019 0.3991 0.1688 0.1688 0.1703 0.1754 0.3459 0.3185 0.3153 0.2391 0.2470 0.2500 0.2671 0.2547 0.2618 0.2824 0.2954 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.63052808 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.48973315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04082510 PAW double counting = 61561.43313128 -59940.21391079 entropy T*S EENTRO = 0.00109801 eigenvalues EBANDS = -2474.37800424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62154929 eV energy without entropy = -417.62264731 energy(sigma->0) = -417.62191530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3303 total energy-change (2. order) :-0.5953836E-04 (-0.5449415E-07) number of electron 674.0000014 magnetization 0.0001922 augmentation part 200.1674403 magnetization 0.0002758 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.286497 electrons x Angstroem Tr[quadrupol] -14400.974821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002401 eV added-field ion interaction -12.026244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96967E-04 rms(broyden)= 0.93480E-04 rms(prec ) = 0.10752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 8.4507 6.4442 3.5301 2.4319 1.9938 1.9938 1.6491 1.6491 1.4029 1.1961 1.1961 1.0653 1.0292 0.9208 0.8123 0.8123 0.7481 0.6528 0.5992 0.5398 0.5398 0.0880 0.4358 0.4047 0.4047 0.1749 0.1686 0.1686 0.1701 0.3572 0.3420 0.3176 0.2383 0.2463 0.2496 0.2543 0.2625 0.2649 0.2786 0.3019 0.3019 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.62353678 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.49750049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04073865 PAW double counting = 61561.42991294 -59940.21074522 entropy T*S EENTRO = 0.00109910 eigenvalues EBANDS = -2474.36316700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62160883 eV energy without entropy = -417.62270793 energy(sigma->0) = -417.62197520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2657 total energy-change (2. order) :-0.1911927E-04 (-0.1819222E-07) number of electron 674.0000014 magnetization 0.0000230 augmentation part 200.1674437 magnetization 0.0001288 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.286580 electrons x Angstroem Tr[quadrupol] -14400.975445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002403 eV added-field ion interaction -12.029735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91687E-04 rms(broyden)= 0.87993E-04 rms(prec ) = 0.10304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 9.0385 6.4451 3.7496 2.4321 2.0371 2.0371 1.7015 1.5948 1.4230 1.2512 1.2512 1.1032 1.0329 0.9262 0.8283 0.8283 0.7500 0.6555 0.6555 0.5574 0.5574 0.5070 0.0853 0.4051 0.4051 0.3826 0.1692 0.1692 0.1698 0.1753 0.1910 0.3422 0.3260 0.3108 0.3003 0.2948 0.2800 0.2397 0.2674 0.2622 0.2481 0.2516 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.62004491 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.50508541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04071475 PAW double counting = 61561.43037249 -59940.21127033 entropy T*S EENTRO = 0.00109841 eigenvalues EBANDS = -2474.35201919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62162795 eV energy without entropy = -417.62272636 energy(sigma->0) = -417.62199409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.1932676E-04 (-0.1402195E-07) number of electron 674.0000014 magnetization 0.0000315 augmentation part 200.1674447 magnetization 0.0001479 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.286684 electrons x Angstroem Tr[quadrupol] -14401.019181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002404 eV added-field ion interaction -11.178749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86647E-04 rms(broyden)= 0.82729E-04 rms(prec ) = 0.11201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 9.5359 6.4439 3.8511 2.4432 2.0525 2.0525 1.8420 1.4812 1.4812 1.2876 1.2876 1.1173 1.0616 0.9571 0.8645 0.8220 0.7585 0.7585 0.6576 0.6068 0.5482 0.5274 0.0819 0.4320 0.4320 0.3853 0.1780 0.1685 0.1685 0.1693 0.1736 0.3675 0.3492 0.3130 0.3050 0.3050 0.2969 0.2390 0.2799 0.2693 0.2606 0.2485 0.2519 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47102909 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.51040758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04069491 PAW double counting = 61561.42719207 -59940.20811348 entropy T*S EENTRO = 0.00109873 eigenvalues EBANDS = -2475.19765743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62164728 eV energy without entropy = -417.62274600 energy(sigma->0) = -417.62201352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2668 total energy-change (2. order) :-0.1386530E-04 (-0.1644820E-07) number of electron 674.0000014 magnetization -0.0000934 augmentation part 200.1674491 magnetization -0.0000166 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.286747 electrons x Angstroem Tr[quadrupol] -14401.062770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002406 eV added-field ion interaction -10.325655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57492E-04 rms(broyden)= 0.51400E-04 rms(prec ) = 0.70136E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 9.9027 5.9959 3.5248 2.5624 2.0889 1.8311 1.8311 1.4404 1.2476 1.2476 1.2188 1.0132 0.9911 0.8922 0.8521 0.7279 0.6099 0.6099 0.5650 0.5172 0.0874 0.4289 0.3996 0.3695 0.3595 0.3416 0.1791 0.1675 0.1695 0.1723 0.1723 0.3074 0.2949 0.2949 0.2868 0.2728 0.2454 0.2597 0.2510 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.32412142 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.51430616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04071856 PAW double counting = 61561.42942160 -59940.21037404 entropy T*S EENTRO = 0.00109858 eigenvalues EBANDS = -2476.04685751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62166114 eV energy without entropy = -417.62275972 energy(sigma->0) = -417.62202733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2781 total energy-change (2. order) :-0.9145297E-05 (-0.2148353E-07) number of electron 674.0000014 magnetization -0.0000934 augmentation part 200.1674491 magnetization -0.0000166 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.286841 electrons x Angstroem Tr[quadrupol] -14401.236675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002407 eV added-field ion interaction -6.905715 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74406061 Ewald energy TEWEN = 349134.40388310 -Hartree energ DENC = -399096.52102470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04073723 PAW double counting = 61561.42663105 -59940.20755032 entropy T*S EENTRO = 0.00109850 eigenvalues EBANDS = -2479.46013907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62167029 eV energy without entropy = -417.62276878 energy(sigma->0) = -417.62203645 -------------------------------------------------------------------------------------------------------- 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 -73.7348 2 -73.7347 3 -73.7379 4 -73.7271 5 -73.7242 6 -73.7098 7 -73.7279 8 -73.7232 9 -73.7134 10 -73.7242 11 -73.7274 12 -73.7278 13 -73.7123 14 -73.7238 15 -73.7248 16 -73.7007 17 -74.2737 18 -74.2669 19 -74.2838 20 -74.2775 21 -74.2721 22 -74.2771 23 -74.2691 24 -74.2467 25 -74.2697 26 -74.2754 27 -74.2718 28 -74.2477 29 -74.2831 30 -74.2769 31 -74.2425 32 -74.2782 33 -74.2950 34 -74.2864 35 -74.3045 36 -74.2874 37 -74.2798 38 -74.2880 39 -74.2867 40 -74.2797 41 -74.2803 42 -74.2929 43 -74.2866 44 -74.2843 45 -74.2798 46 -74.2890 47 -74.2811 48 -74.2747 49 -73.8426 50 -73.7470 51 -74.0905 52 -73.7557 53 -73.7471 54 -73.7760 55 -73.7474 56 -73.7905 57 -73.7529 58 -73.7548 59 -73.7709 60 -73.7828 61 -73.7856 62 -73.7650 63 -73.7925 64 -73.7840 65 -40.6492 66 -40.2327 67 -39.5277 68 -40.5666 69 -77.4138 70 -76.9210 71 -76.3341 72 -76.8449 73 -95.0346 E-fermi : -0.1012 XC(G=0): -5.1739 alpha+bet : -5.3941 Fermi energy: -0.1011763064 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4801 1.00000 2 -21.7957 1.00000 3 -21.1699 1.00000 4 -20.6132 1.00000 5 -10.7939 1.00000 6 -9.7208 1.00000 7 -9.4381 1.00000 8 -9.4073 1.00000 9 -8.3259 1.00000 10 -7.9020 1.00000 11 -7.8820 1.00000 12 -7.8785 1.00000 13 -7.8781 1.00000 14 -7.8749 1.00000 15 -7.8734 1.00000 16 -7.2608 1.00000 17 -7.1718 1.00000 18 -7.1550 1.00000 19 -6.9823 1.00000 20 -6.9524 1.00000 21 -6.9475 1.00000 22 -6.8886 1.00000 23 -6.8117 1.00000 24 -6.8073 1.00000 25 -6.8058 1.00000 26 -6.7680 1.00000 27 -6.7588 1.00000 28 -6.7581 1.00000 29 -6.7550 1.00000 30 -6.7532 1.00000 31 -6.7050 1.00000 32 -6.6790 1.00000 33 -6.6399 1.00000 34 -6.3519 1.00000 35 -6.3440 1.00000 36 -6.3406 1.00000 37 -6.0628 1.00000 38 -6.0519 1.00000 39 -6.0493 1.00000 40 -6.0469 1.00000 41 -6.0451 1.00000 42 -6.0425 1.00000 43 -6.0408 1.00000 44 -6.0327 1.00000 45 -6.0243 1.00000 46 -6.0237 1.00000 47 -6.0198 1.00000 48 -6.0193 1.00000 49 -6.0158 1.00000 50 -6.0137 1.00000 51 -6.0100 1.00000 52 -5.9105 1.00000 53 -5.8970 1.00000 54 -5.8961 1.00000 55 -5.8883 1.00000 56 -5.8754 1.00000 57 -5.8738 1.00000 58 -5.8681 1.00000 59 -5.8671 1.00000 60 -5.8650 1.00000 61 -5.7124 1.00000 62 -5.6718 1.00000 63 -5.6657 1.00000 64 -5.6646 1.00000 65 -5.6621 1.00000 66 -5.6529 1.00000 67 -5.5695 1.00000 68 -5.5516 1.00000 69 -5.5466 1.00000 70 -5.5432 1.00000 71 -5.5405 1.00000 72 -5.5385 1.00000 73 -5.4789 1.00000 74 -5.1992 1.00000 75 -5.1946 1.00000 76 -5.1894 1.00000 77 -5.1866 1.00000 78 -5.1836 1.00000 79 -5.1830 1.00000 80 -5.0903 1.00000 81 -5.0673 1.00000 82 -5.0618 1.00000 83 -5.0416 1.00000 84 -5.0253 1.00000 85 -5.0233 1.00000 86 -5.0199 1.00000 87 -5.0176 1.00000 88 -4.9912 1.00000 89 -4.9868 1.00000 90 -4.9828 1.00000 91 -4.9811 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-.301E+01 -.614E-04 -.135E-03 0.470E-03 ----------------------------------------------------------------------------------------------- -.209E+02 0.208E+02 0.442E+01 0.568E-13 0.853E-13 0.159E-11 0.209E+02 -.208E+02 -.430E+01 -.338E-03 -.443E-03 -.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08729 6.40261 29.02418 -0.002399 0.004204 0.128962 9.70218 8.80154 29.02396 -0.000364 -0.002688 0.123360 8.31717 6.40253 29.02465 0.003556 0.007142 0.127520 6.93035 8.80250 29.02030 -0.004240 0.004919 0.115006 12.47245 4.00063 29.02457 0.016339 0.005050 0.161265 11.08494 1.59975 29.01966 0.027557 0.021299 0.135652 9.70201 4.00103 29.02043 0.003801 -0.005469 0.123089 2.77152 1.60067 29.02431 0.007479 0.016697 0.150761 15.24549 8.80529 29.02094 -0.001183 -0.021397 0.131573 13.85935 6.40404 29.02475 -0.000574 -0.019883 0.164334 12.47417 8.80267 29.02060 0.003334 0.002274 0.129891 5.54496 6.40362 29.02532 -0.004247 -0.010642 0.153076 8.31901 1.59981 29.02000 -0.019313 0.014241 0.131481 6.93225 4.00107 29.02513 -0.015748 0.005615 0.146967 5.54623 1.59999 29.02470 -0.017972 0.012125 0.157624 4.15862 4.00160 29.02151 -0.008380 0.000250 0.166074 12.47328 7.19800 2.28601 0.021371 0.014481 -0.279551 11.09034 4.80239 2.28496 -0.000239 -0.028714 -0.283708 9.70266 7.20045 2.29280 0.005519 0.002960 -0.295963 2.77960 4.79500 2.30218 -0.056410 0.049627 -0.358132 11.08561 9.60125 2.28521 0.020944 0.003410 -0.279881 4.15584 2.40753 2.29933 0.028290 -0.074565 -0.345873 2.77569 0.00072 2.28362 -0.014228 0.004279 -0.280878 1.39946 2.40689 2.29367 -0.058889 -0.033750 -0.321943 8.31731 4.80325 2.28403 -0.011473 -0.038740 -0.273442 6.93256 7.20106 2.28487 -0.023993 -0.004145 -0.259908 5.53701 4.79649 2.29683 0.077012 0.033061 -0.343914 4.15854 7.19032 2.28953 0.004005 0.050242 -0.295815 9.70531 2.39683 2.28485 -0.008523 0.048490 -0.265553 8.31875 0.00197 2.28511 -0.028906 -0.025994 -0.280770 6.92140 2.40431 2.28844 0.043208 -0.012423 -0.299218 11.08794 0.00245 2.28341 0.034503 -0.022916 -0.281529 5.53610 3.19907 4.53832 0.032831 -0.013645 0.179975 4.16131 5.58861 4.54527 0.010448 0.039359 0.184674 2.78588 3.20219 4.55155 -0.028205 -0.026425 0.188193 12.47513 5.59669 4.52839 -0.021086 0.010519 0.147784 6.93664 0.79745 4.52219 0.007875 -0.006868 0.100405 11.09336 7.99739 4.52528 0.002340 0.003268 0.111739 4.16049 0.79272 4.52595 -0.002856 -0.024477 0.135398 13.86540 7.99735 4.52154 0.002277 0.009017 0.092379 9.70409 5.59252 4.52869 -0.006560 -0.004541 0.120429 8.32188 3.18990 4.51710 -0.011186 0.008537 0.092951 6.93441 5.59886 4.52352 0.025638 0.012653 0.119521 11.09289 3.19329 4.52204 -0.012201 -0.000262 0.107679 8.31592 7.99707 4.52688 -0.008876 -0.003882 0.110589 1.38686 0.79812 4.52090 -0.002037 -0.015170 0.104364 5.54289 7.99986 4.51978 0.005476 0.003311 0.081615 9.70505 0.79549 4.53176 0.001665 -0.005560 0.090719 6.95783 3.98775 6.78481 -0.000063 -0.035701 -0.080114 5.55718 1.56743 6.81121 0.002826 -0.022382 0.019730 4.16315 3.98059 6.86346 -0.058423 0.016901 0.141011 8.32448 1.58564 6.83058 -0.004921 -0.017408 0.033396 5.55978 6.40548 6.81159 -0.024619 0.034260 0.016166 15.25018 8.79204 6.82272 -0.002393 -0.006893 0.031048 13.85376 6.40292 6.81701 0.001300 0.008868 0.028575 12.47973 8.78775 6.81951 0.000750 0.005072 0.031533 2.76887 1.56865 6.81293 -0.005159 -0.004606 0.032305 12.45862 3.99077 6.81621 -0.012665 -0.001050 0.026068 11.08977 1.58705 6.82262 0.004459 0.004196 0.035401 9.70892 3.98859 6.82477 0.028213 0.002803 0.035165 9.70609 8.78268 6.82074 -0.003620 0.000081 0.024126 8.32391 6.39014 6.83603 0.009749 0.015780 0.049846 6.93449 8.78803 6.81891 -0.000764 0.000199 0.026923 11.08828 6.39079 6.82330 -0.000330 -0.002256 0.022919 7.22923 3.36156 9.61551 -0.561492 1.169150 -0.253680 7.25077 4.94048 9.17244 -0.849964 -1.303553 0.588955 5.16220 4.13874 9.38370 -0.131992 -0.110889 -0.307230 3.77509 4.89212 9.32875 -0.269327 0.242219 0.018448 6.67155 4.20208 9.60450 1.758367 0.087804 -0.237969 4.18731 4.03693 9.12206 -0.102012 -0.155678 0.011573 8.46257 4.53476 11.75350 -1.864131 -0.877319 0.996952 6.48243 5.74996 12.46352 -1.225331 0.880342 0.458473 7.05420 4.45595 12.26684 3.296158 0.085184 -1.218592 ----------------------------------------------------------------------------------- total drift: -0.000230 -0.000037 0.000056 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2392509143 eV energy without entropy= -455.2403494105 energy(sigma->0) = -455.23961708 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.212 7.201 7.787 2 0.374 0.212 7.201 7.788 3 0.375 0.212 7.201 7.788 4 0.374 0.211 7.202 7.788 5 0.374 0.211 7.202 7.786 6 0.374 0.211 7.204 7.789 7 0.374 0.211 7.202 7.787 8 0.374 0.211 7.202 7.787 9 0.374 0.211 7.203 7.789 10 0.374 0.211 7.202 7.786 11 0.374 0.211 7.202 7.787 12 0.374 0.211 7.202 7.787 13 0.374 0.211 7.203 7.789 14 0.374 0.211 7.202 7.787 15 0.374 0.211 7.202 7.787 16 0.374 0.210 7.202 7.787 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.274 7.196 7.836 20 0.366 0.274 7.197 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.198 7.838 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.201 7.838 25 0.365 0.273 7.197 7.835 26 0.366 0.273 7.197 7.835 27 0.366 0.274 7.198 7.837 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.833 30 0.365 0.272 7.196 7.833 31 0.365 0.272 7.201 7.837 32 0.365 0.273 7.196 7.833 33 0.368 0.278 7.198 7.844 34 0.367 0.277 7.198 7.842 35 0.368 0.278 7.196 7.841 36 0.367 0.276 7.199 7.842 37 0.367 0.275 7.200 7.841 38 0.366 0.275 7.199 7.840 39 0.367 0.276 7.199 7.842 40 0.367 0.275 7.200 7.842 41 0.366 0.274 7.200 7.840 42 0.367 0.276 7.198 7.842 43 0.367 0.276 7.199 7.842 44 0.367 0.276 7.199 7.842 45 0.366 0.274 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 0.375 0.224 7.214 7.813 50 0.375 0.214 7.211 7.801 51 0.356 0.240 7.168 7.763 52 0.376 0.216 7.205 7.797 53 0.376 0.215 7.213 7.805 54 0.376 0.216 7.201 7.794 55 0.376 0.215 7.211 7.802 56 0.377 0.217 7.200 7.794 57 0.375 0.213 7.209 7.797 58 0.375 0.214 7.209 7.798 59 0.376 0.216 7.202 7.794 60 0.376 0.218 7.202 7.796 61 0.377 0.217 7.201 7.794 62 0.377 0.218 7.204 7.799 63 0.377 0.217 7.200 7.794 64 0.377 0.216 7.201 7.794 65 1.119 0.570 0.321 2.010 66 1.079 0.555 0.301 1.936 67 1.137 0.771 0.342 2.250 68 1.181 0.635 0.356 2.172 69 0.147 0.639 0.000 0.786 70 0.147 0.640 0.000 0.787 71 0.155 0.618 0.000 0.773 72 0.155 0.626 0.000 0.781 73 0.522 0.697 0.103 1.322 -------------------------------------------------- tot 29.34 21.39 462.25 512.98 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 -0.000 -0.000 -0.000 -0.000 22 -0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 -0.000 -0.000 -0.000 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 -0.000 -0.000 -0.000 30 -0.000 0.000 0.000 0.000 31 -0.000 -0.000 -0.000 -0.000 32 -0.000 -0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 0.000 67 -0.000 0.000 -0.000 0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8186.802 User time (sec): 6617.367 System time (sec): 1569.435 Elapsed time (sec): 8202.153 Maximum memory used (kb): 218820. Average memory used (kb): N/A Minor page faults: 228043 Major page faults: 0 Voluntary context switches: 4284