vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 15:49:27 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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.81 7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.81 15 2.81 8 2.81 23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 24 2.77 45 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.81 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 26 2.77 18 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 58 2.78 46 2.78 44 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 56 2.81 54 2.81 41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 52 2.80 54 2.80 49 0.416 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.81 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80 51 2.81 51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 51 2.80 55 2.80 49 2.81 54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.80 46 2.80 39 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.416 0.665 0.236- 66 2.74 64 2.75 61 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81 47 2.81 64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.506 0.366 0.323- 69 0.98 66 1.59 49 2.73 66 0.418 0.530 0.316- 69 1.00 65 1.59 67 2.35 49 2.71 62 2.74 67 0.253 0.457 0.321- 70 1.00 68 1.55 66 2.35 51 2.75 68 0.094 0.563 0.320- 70 0.98 67 1.55 51 2.77 69 0.411 0.446 0.323- 65 0.98 66 1.00 70 0.161 0.463 0.317- 68 0.98 67 1.00 71 0.564 0.447 0.401- 72 0.302 0.576 0.412- 73 0.435 0.446 0.411- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664065060 0.665209230 0.999946120 0.414295770 0.914970250 0.999849710 0.414281450 0.665261690 0.000000150 0.164211470 0.915171160 0.999765070 0.914342930 0.414988790 0.000108560 0.914179220 0.165182450 0.999905250 0.664330230 0.415034200 0.999830290 0.164165910 0.165294540 0.000106580 0.914111250 0.915277400 0.999853480 0.914076710 0.665149420 0.000014740 0.664233690 0.915095310 0.999836930 0.164235570 0.665220430 0.000022530 0.664431480 0.165003720 0.999895070 0.414297490 0.415057480 0.999987960 0.414224140 0.164987060 0.000068840 0.164158810 0.415040740 0.000022790 0.747728180 0.748049120 0.078885810 0.747809890 0.498262270 0.078869590 0.497785240 0.748211100 0.079072380 0.998189740 0.497928730 0.079301080 0.497589530 0.998225780 0.078881330 0.247553920 0.248760630 0.079438140 0.247857780 0.998420510 0.078778380 0.998448400 0.248812070 0.079310400 0.497792110 0.498210510 0.078802190 0.247828370 0.748285640 0.078853810 0.247638360 0.498075210 0.078986200 0.997785690 0.747892080 0.078775130 0.747890570 0.248324120 0.078925560 0.747564690 0.998459590 0.078870230 0.497138320 0.248424460 0.078906040 0.997715220 0.998684720 0.078741880 0.330327850 0.331520670 0.157085210 0.081490900 0.581187750 0.156916370 0.082442760 0.332084590 0.158113320 0.831071760 0.581015680 0.156677160 0.581365420 0.081421390 0.156611710 0.581516130 0.831209900 0.156595980 0.331412310 0.080729610 0.156741980 0.831298740 0.831689450 0.156329490 0.581555130 0.580668330 0.156756700 0.582069180 0.330425460 0.156205260 0.331601620 0.581801870 0.156281190 0.832012200 0.330820160 0.156556280 0.331018200 0.831386660 0.156584780 0.081255860 0.081638240 0.156572040 0.080520730 0.832301970 0.156094030 0.831440990 0.081397040 0.156703810 0.416462750 0.413382720 0.233632240 0.415978010 0.162074920 0.235690950 0.163013800 0.415769980 0.237944450 0.665862270 0.163117900 0.236127570 0.164425430 0.667327350 0.234623990 0.914727890 0.914497240 0.235830530 0.912660270 0.665982640 0.235231740 0.664991040 0.913887360 0.235770160 0.165362420 0.162526160 0.235972740 0.913501240 0.414062940 0.235943410 0.915053790 0.163793840 0.235879660 0.665894460 0.413888530 0.235907090 0.415232560 0.913414030 0.235821470 0.415806560 0.664652250 0.236232160 0.165216100 0.914111100 0.235725200 0.664607870 0.663990190 0.235899900 0.505666250 0.366357900 0.322706730 0.418192970 0.530045870 0.315557850 0.252939230 0.456591610 0.321474690 0.094227000 0.562574370 0.320100250 0.410820940 0.446360190 0.323412800 0.160835330 0.462885650 0.317426540 0.563531300 0.446582590 0.400504010 0.301765760 0.575685980 0.411759380 0.435031980 0.446486860 0.411168360 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) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 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 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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) 0.66406506 0.66520923 0.99994612 0.41429577 0.91497025 0.99984971 0.41428145 0.66526169 0.00000015 0.16421147 0.91517116 0.99976507 0.91434293 0.41498879 0.00010856 0.91417922 0.16518245 0.99990525 0.66433023 0.41503420 0.99983029 0.16416591 0.16529454 0.00010658 0.91411125 0.91527740 0.99985348 0.91407671 0.66514942 0.00001474 0.66423369 0.91509531 0.99983693 0.16423557 0.66522043 0.00002253 0.66443148 0.16500372 0.99989507 0.41429749 0.41505748 0.99998796 0.41422414 0.16498706 0.00006884 0.16415881 0.41504074 0.00002279 0.74772818 0.74804912 0.07888581 0.74780989 0.49826227 0.07886959 0.49778524 0.74821110 0.07907238 0.99818974 0.49792873 0.07930108 0.49758953 0.99822578 0.07888133 0.24755392 0.24876063 0.07943814 0.24785778 0.99842051 0.07877838 0.99844840 0.24881207 0.07931040 0.49779211 0.49821051 0.07880219 0.24782837 0.74828564 0.07885381 0.24763836 0.49807521 0.07898620 0.99778569 0.74789208 0.07877513 0.74789057 0.24832412 0.07892556 0.74756469 0.99845959 0.07887023 0.49713832 0.24842446 0.07890604 0.99771522 0.99868472 0.07874188 0.33032785 0.33152067 0.15708521 0.08149090 0.58118775 0.15691637 0.08244276 0.33208459 0.15811332 0.83107176 0.58101568 0.15667716 0.58136542 0.08142139 0.15661171 0.58151613 0.83120990 0.15659598 0.33141231 0.08072961 0.15674198 0.83129874 0.83168945 0.15632949 0.58155513 0.58066833 0.15675670 0.58206918 0.33042546 0.15620526 0.33160162 0.58180187 0.15628119 0.83201220 0.33082016 0.15655628 0.33101820 0.83138666 0.15658478 0.08125586 0.08163824 0.15657204 0.08052073 0.83230197 0.15609403 0.83144099 0.08139704 0.15670381 0.41646275 0.41338272 0.23363224 0.41597801 0.16207492 0.23569095 0.16301380 0.41576998 0.23794445 0.66586227 0.16311790 0.23612757 0.16442543 0.66732735 0.23462399 0.91472789 0.91449724 0.23583053 0.91266027 0.66598264 0.23523174 0.66499104 0.91388736 0.23577016 0.16536242 0.16252616 0.23597274 0.91350124 0.41406294 0.23594341 0.91505379 0.16379384 0.23587966 0.66589446 0.41388853 0.23590709 0.41523256 0.91341403 0.23582147 0.41580656 0.66465225 0.23623216 0.16521610 0.91411110 0.23572520 0.66460787 0.66399019 0.23589990 0.50566625 0.36635790 0.32270673 0.41819297 0.53004587 0.31555785 0.25293923 0.45659161 0.32147469 0.09422700 0.56257437 0.32010025 0.41082094 0.44636019 0.32341280 0.16083533 0.46288565 0.31742654 0.56353130 0.44658259 0.40050401 0.30176576 0.57568598 0.41175938 0.43503198 0.44648686 0.41116836 position of ions in cartesian coordinates (Angst): 11.04997658 6.38703090 29.05084539 9.66534718 8.78512053 29.04804444 8.28094157 6.38753460 0.00000436 6.89380138 8.78704957 29.04558545 12.43769778 3.98453014 0.00315393 11.05109387 1.58600537 29.04965801 9.66608380 3.98496614 29.04748025 2.73639294 1.58708161 0.00309641 15.20845392 8.78806964 29.04815397 13.82149910 6.38645663 0.00042823 12.43707708 8.78632129 29.04767315 5.50847928 6.38713844 0.00065455 8.28117496 1.58428929 29.04936226 6.89412496 3.98518967 29.05206094 5.50705894 1.58412933 0.00199997 4.12076972 3.98502894 0.00066210 12.43675996 7.18242115 2.29182295 11.05298503 4.78408352 2.29135172 9.66656560 7.18397641 2.29724326 13.82707234 4.78088102 2.30388755 11.05033958 9.58450156 2.29169280 4.12359751 2.38848434 2.30786947 8.28266821 9.58637127 2.28870185 12.44897440 2.38897825 2.30415832 8.28077607 4.78358655 2.28939359 6.89573207 7.18469211 2.29089328 5.50659652 4.78228746 2.29473952 15.20825193 7.18091333 2.28860743 9.66835996 2.38429318 2.29297779 13.82308521 9.58674650 2.29137032 6.88885116 2.38525659 2.29241068 16.59772702 9.58890809 2.28764144 5.50007988 3.18310791 4.56370404 4.12526649 5.58029557 4.55879883 2.75492883 3.18852241 4.59357311 12.43484039 5.57864343 4.55184920 6.89689545 0.78177047 4.54994772 11.05498124 7.98089244 4.54949073 4.12185555 0.77512832 4.55373238 13.82695433 7.98549686 4.54174855 9.66654904 5.57530834 4.55416003 8.28503950 3.17259221 4.53813937 6.90162328 5.58619207 4.54034532 11.05832068 3.17638194 4.54833735 8.27871569 7.98258961 4.54916534 1.35343304 0.78385257 4.54879521 5.50654936 7.99137799 4.53490787 9.66932321 0.78153667 4.55262345 6.90884703 3.96910940 6.78757980 5.51036062 1.55616831 6.84739028 4.11211761 3.99203076 6.91285989 8.28658404 1.56618252 6.86007515 5.52226384 6.40736811 6.81639252 15.21096577 8.78057890 6.85144542 13.81041408 6.39445683 6.83404913 12.43877753 8.77472312 6.84969153 2.73431215 1.56050091 6.85557696 12.42323365 3.97564056 6.85472486 11.05309245 1.57267258 6.85287277 9.67707530 3.97396595 6.85366967 9.66710645 8.77017842 6.85118221 8.29447192 6.38168304 6.86311374 6.89906322 8.77687137 6.84838533 11.04923697 6.37532624 6.85346079 7.63715756 3.51759886 9.37540847 7.57474611 5.08925493 9.16771627 5.33540448 4.38398115 9.33961473 4.16328801 5.40157852 9.29968394 7.02910579 4.28574379 9.39592150 4.34914848 4.44441360 9.22200622 8.72342309 4.28787917 11.63560700 6.53693297 5.52747012 11.96260263 7.29823335 4.28696002 11.94543207 -------------------------------------------------------------------------------------------------------- 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 4699 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4217762E+04 (-0.2538135E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.650759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010566 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165897 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401123.26642228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38505421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00202250 eigenvalues EBANDS = 2463.97280039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.76173038 eV energy without entropy = 4217.76375288 energy(sigma->0) = 4217.76240455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323000E+04 (-0.3927884E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.650759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010566 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165897 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401123.26642228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38505421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00240070 eigenvalues EBANDS = -1859.02675887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.23820709 eV energy without entropy = -105.23580639 energy(sigma->0) = -105.23740685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3219785E+03 (-0.3007491E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.650759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010566 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165897 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401123.26642228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38505421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01169788 eigenvalues EBANDS = -2181.01937225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21672188 eV energy without entropy = -427.22841976 energy(sigma->0) = -427.22062117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8499176E+01 (-0.8397989E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.650759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010566 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165897 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401123.26642228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38505421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01289554 eigenvalues EBANDS = -2189.51974548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71589746 eV energy without entropy = -435.72879300 energy(sigma->0) = -435.72019597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2812332E+00 (-0.2805254E+00) number of electron 674.0000008 magnetization 69.8764931 augmentation part 188.3673285 magnetization 53.6243473 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.650759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99284E+01 rms(broyden)= 0.99280E+01 rms(prec ) = 0.10003E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165897 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401123.26642228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38505421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01298160 eigenvalues EBANDS = -2189.80106473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.99713064 eV energy without entropy = -436.01011224 energy(sigma->0) = -436.00145784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4755250E+02 (-0.1101451E+02) number of electron 674.0000009 magnetization 67.0483464 augmentation part 199.4120127 magnetization 50.6982606 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.763899 electrons x Angstroem Tr[quadrupol] -14394.067396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017072 eV added-field ion interaction 36.308878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71595E+01 rms(broyden)= 0.71589E+01 rms(prec ) = 0.76419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.94403186 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400273.05029053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92578586 PAW double counting = 52057.50597357 -50349.33610322 entropy T*S EENTRO = 0.02109425 eigenvalues EBANDS = -2943.63386071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.44463105 eV energy without entropy = -388.46572530 energy(sigma->0) = -388.45166247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.3811893E+03 (-0.4029709E+02) number of electron 674.0000008 magnetization 65.4493102 augmentation part 182.3498523 magnetization 47.7559405 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.237589 electrons x Angstroem Tr[quadrupol] -14407.075837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.138248 eV added-field ion interaction -240.647045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14457E+02 rms(broyden)= 0.14457E+02 rms(prec ) = 0.19307E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 1.0816 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.86693261 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -401144.44226416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.54817611 PAW double counting = 56038.51307803 -54364.04413154 entropy T*S EENTRO = 0.00340493 eigenvalues EBANDS = -2134.25784655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -769.63391270 eV energy without entropy = -769.63731763 energy(sigma->0) = -769.63504768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) : 0.2738794E+03 (-0.1112771E+02) number of electron 674.0000008 magnetization 62.6787483 augmentation part 196.2340168 magnetization 50.1887920 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.398118 electrons x Angstroem Tr[quadrupol] -14410.595657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168246 eV added-field ion interaction 85.364638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90501E+01 rms(broyden)= 0.90498E+01 rms(prec ) = 0.10286E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 1.4102 0.3349 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.84861754 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400866.19610749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82923361 PAW double counting = 57994.88019937 -56344.94281537 entropy T*S EENTRO = -0.00503218 eigenvalues EBANDS = -2441.34732326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.75448990 eV energy without entropy = -495.74945772 energy(sigma->0) = -495.75281251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.8613904E+02 (-0.6735460E+01) number of electron 674.0000009 magnetization 60.2633991 augmentation part 200.7067736 magnetization 48.7216026 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.237884 electrons x Angstroem Tr[quadrupol] -14388.673633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction -9.887335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54519E+01 rms(broyden)= 0.54516E+01 rms(prec ) = 0.71457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.7156 0.6112 0.3880 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.76323483 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400250.01577137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07351307 PAW double counting = 60666.51399368 -59045.51701094 entropy T*S EENTRO = -0.01307960 eigenvalues EBANDS = -2851.59906942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61545188 eV energy without entropy = -409.60237228 energy(sigma->0) = -409.61109201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.2092460E+02 (-0.4068070E+01) number of electron 674.0000009 magnetization 58.5852124 augmentation part 200.2789150 magnetization 43.4800076 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.954278 electrons x Angstroem Tr[quadrupol] -14410.740744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.111732 eV added-field ion interaction -57.903829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41304E+01 rms(broyden)= 0.41301E+01 rms(prec ) = 0.57761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 1.8742 0.6277 0.4144 0.4144 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.63666486 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400779.99064915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74709299 PAW double counting = 61166.50274872 -59539.11111904 entropy T*S EENTRO = 0.00461990 eigenvalues EBANDS = -2260.65894779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.69085163 eV energy without entropy = -388.69547154 energy(sigma->0) = -388.69239160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.1399563E+01 (-0.2317781E+01) number of electron 674.0000008 magnetization 56.8251739 augmentation part 199.6422571 magnetization 41.3718244 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.249993 electrons x Angstroem Tr[quadrupol] -14421.176977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001828 eV added-field ion interaction -8.898867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46663E+01 rms(broyden)= 0.46661E+01 rms(prec ) = 0.60265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6793 2.1717 0.7316 0.4174 0.4174 0.1281 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.75153047 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400984.35130166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87092839 PAW double counting = 61653.76983294 -60028.18233598 entropy T*S EENTRO = -0.00087324 eigenvalues EBANDS = -2106.12693370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.09041490 eV energy without entropy = -390.08954166 energy(sigma->0) = -390.09012382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.1379285E+02 (-0.7517302E+00) number of electron 674.0000008 magnetization 55.9231970 augmentation part 200.5439214 magnetization 40.0944258 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.370615 electrons x Angstroem Tr[quadrupol] -14413.293017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004018 eV added-field ion interaction 15.404166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28758E+01 rms(broyden)= 0.28751E+01 rms(prec ) = 0.36256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.0493 0.6430 0.6430 0.3796 0.3796 0.1273 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.05237315 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400804.54163512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69181055 PAW double counting = 62401.46031145 -60784.98019014 entropy T*S EENTRO = 0.00573232 eigenvalues EBANDS = -2286.16470235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.29756227 eV energy without entropy = -376.30329459 energy(sigma->0) = -376.29947304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.6730102E+00 (-0.3027123E+00) number of electron 674.0000009 magnetization 55.1965766 augmentation part 200.9321004 magnetization 38.9895211 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.481050 electrons x Angstroem Tr[quadrupol] -14408.857651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006770 eV added-field ion interaction 14.253157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23661E+01 rms(broyden)= 0.23661E+01 rms(prec ) = 0.30889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6142 2.0866 0.5566 0.5566 0.6152 0.3708 0.3708 0.1275 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89861286 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400708.06766716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66605590 PAW double counting = 62103.33611042 -60484.25985118 entropy T*S EENTRO = 0.00132940 eigenvalues EBANDS = -2382.37788021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.62455211 eV energy without entropy = -375.62588150 energy(sigma->0) = -375.62499524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.8232213E+00 (-0.1461613E+00) number of electron 674.0000009 magnetization 53.8220807 augmentation part 200.9708789 magnetization 38.2344585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.466065 electrons x Angstroem Tr[quadrupol] -14405.629264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006355 eV added-field ion interaction 11.028031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15320E+01 rms(broyden)= 0.15319E+01 rms(prec ) = 0.17884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.1477 0.7611 0.7611 0.6536 0.3832 0.3832 0.1275 0.2436 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.67390128 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400645.11400478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.59302880 PAW double counting = 62148.05210532 -60529.42304955 entropy T*S EENTRO = -0.01455222 eigenvalues EBANDS = -2438.74749754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80133082 eV energy without entropy = -374.78677860 energy(sigma->0) = -374.79648008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.3189848E+01 (-0.1179711E+00) number of electron 674.0000009 magnetization 51.6827665 augmentation part 201.0904844 magnetization 35.7874289 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.475959 electrons x Angstroem Tr[quadrupol] -14401.270295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006627 eV added-field ion interaction 11.262156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13215E+01 rms(broyden)= 0.13214E+01 rms(prec ) = 0.15214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6295 2.1008 0.8811 0.8811 0.5649 0.5649 0.3713 0.3713 0.1275 0.2120 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90775452 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400563.73817864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.55752881 PAW double counting = 62268.90849888 -60651.52133125 entropy T*S EENTRO = -0.01012077 eigenvalues EBANDS = -2519.27406797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.99117856 eV energy without entropy = -377.98105779 energy(sigma->0) = -377.98780497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.5726132E+01 (-0.1348932E+00) number of electron 674.0000009 magnetization 49.3107953 augmentation part 200.8538044 magnetization 34.2387147 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.484917 electrons x Angstroem Tr[quadrupol] -14400.849041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006879 eV added-field ion interaction 11.474106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14972E+01 rms(broyden)= 0.14972E+01 rms(prec ) = 0.18383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 1.8386 1.1278 1.1278 0.6844 0.6844 0.3554 0.3554 0.3781 0.1275 0.2426 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11945265 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.92896046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54121393 PAW double counting = 62212.47914991 -60593.18533063 entropy T*S EENTRO = -0.01857316 eigenvalues EBANDS = -2511.90300109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71731096 eV energy without entropy = -383.69873780 energy(sigma->0) = -383.71111991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.3456327E+01 (-0.1425141E+00) number of electron 674.0000009 magnetization 46.9982966 augmentation part 200.4694446 magnetization 31.6754697 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.453996 electrons x Angstroem Tr[quadrupol] -14402.453263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006030 eV added-field ion interaction 10.742451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10042E+01 rms(broyden)= 0.10042E+01 rms(prec ) = 0.12021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.8189 1.8189 0.9341 0.6921 0.6921 0.5910 0.3569 0.3569 0.1275 0.2495 0.2231 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38864662 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400629.48344952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11657568 PAW double counting = 62088.89483972 -60466.78154093 entropy T*S EENTRO = -0.00901881 eigenvalues EBANDS = -2461.47842864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.17363800 eV energy without entropy = -387.16461919 energy(sigma->0) = -387.17063173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.3776683E+01 (-0.8990412E-01) number of electron 674.0000009 magnetization 44.6518720 augmentation part 200.3201028 magnetization 29.9799192 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.482365 electrons x Angstroem Tr[quadrupol] -14403.117959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006807 eV added-field ion interaction 11.413733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70619E+00 rms(broyden)= 0.70617E+00 rms(prec ) = 0.79611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 1.9511 1.9511 0.9805 0.6714 0.6714 0.6030 0.3687 0.3687 0.4056 0.1275 0.2400 0.2295 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05915170 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400650.15039880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.24898318 PAW double counting = 62071.07030329 -60448.29027502 entropy T*S EENTRO = -0.00863267 eigenvalues EBANDS = -2443.05819088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.95032132 eV energy without entropy = -390.94168864 energy(sigma->0) = -390.94744376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.3282428E+01 (-0.6296824E-01) number of electron 674.0000009 magnetization 40.5046831 augmentation part 200.3658857 magnetization 26.5986548 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.545335 electrons x Angstroem Tr[quadrupol] -14403.178843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008700 eV added-field ion interaction 25.920316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63258E+00 rms(broyden)= 0.63258E+00 rms(prec ) = 0.71369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.1781 2.1781 0.9303 0.9303 0.7098 0.7098 0.6664 0.3650 0.3650 0.1275 0.3202 0.2418 0.2244 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.56384164 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400638.25439313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80386977 PAW double counting = 62085.63296714 -60463.34356476 entropy T*S EENTRO = -0.01452483 eigenvalues EBANDS = -2469.79968349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.23274978 eV energy without entropy = -394.21822496 energy(sigma->0) = -394.22790817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11893 total energy-change (2. order) :-0.4262557E+01 (-0.1632517E+00) number of electron 674.0000009 magnetization 37.3208933 augmentation part 200.4812228 magnetization 24.9752946 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.589314 electrons x Angstroem Tr[quadrupol] -14402.663379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010160 eV added-field ion interaction 29.768966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70272E+00 rms(broyden)= 0.70271E+00 rms(prec ) = 0.80563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 2.3063 2.3063 1.0929 1.0929 0.7123 0.7123 0.5127 0.5127 0.3619 0.3619 0.1275 0.3156 0.2389 0.2229 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.41103111 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400615.24480067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.97627446 PAW double counting = 62054.18680559 -60432.43437580 entropy T*S EENTRO = -0.01771937 eigenvalues EBANDS = -2497.55125990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.49530670 eV energy without entropy = -398.47758734 energy(sigma->0) = -398.48940025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.2718043E+01 (-0.1054484E+00) number of electron 674.0000009 magnetization 34.5347186 augmentation part 200.4528918 magnetization 23.4000010 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.579840 electrons x Angstroem Tr[quadrupol] -14402.933793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009836 eV added-field ion interaction 31.020406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69153E+00 rms(broyden)= 0.69152E+00 rms(prec ) = 0.79513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 2.6302 2.3311 1.2520 1.2520 0.6912 0.6912 0.6068 0.6068 0.3618 0.3618 0.1275 0.3520 0.1840 0.2230 0.2455 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.66279543 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400614.93397609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18038888 PAW double counting = 62002.00998642 -60380.18140804 entropy T*S EENTRO = -0.01686335 eigenvalues EBANDS = -2500.11301037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.21334925 eV energy without entropy = -401.19648590 energy(sigma->0) = -401.20772813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.2462516E+01 (-0.7598355E-01) number of electron 674.0000009 magnetization 29.7476322 augmentation part 200.3563120 magnetization 19.6154384 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.523704 electrons x Angstroem Tr[quadrupol] -14403.347011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008024 eV added-field ion interaction 24.892180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67617E+00 rms(broyden)= 0.67616E+00 rms(prec ) = 0.79037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 3.8244 2.3299 1.4209 1.4209 0.6888 0.6888 0.6692 0.6692 0.4874 0.3631 0.3631 0.1275 0.2995 0.2422 0.1839 0.2250 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.53638132 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400627.14429064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.42707985 PAW double counting = 61940.17699107 -60318.03935311 entropy T*S EENTRO = -0.01552397 eigenvalues EBANDS = -2482.79588741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67586502 eV energy without entropy = -403.66034106 energy(sigma->0) = -403.67069037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12508 total energy-change (2. order) :-0.3294115E+01 (-0.1521777E+00) number of electron 674.0000009 magnetization 25.8826148 augmentation part 200.1550630 magnetization 17.8806865 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.370379 electrons x Angstroem Tr[quadrupol] -14404.945887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004013 eV added-field ion interaction 17.604501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69507E+00 rms(broyden)= 0.69506E+00 rms(prec ) = 0.82093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 4.6350 2.5020 1.4691 1.4691 0.6960 0.6960 0.6878 0.6878 0.5952 0.3630 0.3630 0.1275 0.2987 0.2987 0.2382 0.2231 0.1834 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.25271276 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400658.51671411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.02777729 PAW double counting = 61826.44117493 -60203.74148949 entropy T*S EENTRO = -0.02332533 eigenvalues EBANDS = -2445.58885406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.96998014 eV energy without entropy = -406.94665481 energy(sigma->0) = -406.96220503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11911 total energy-change (2. order) :-0.2130776E+01 (-0.7837814E-01) number of electron 674.0000009 magnetization 24.7618036 augmentation part 200.0581392 magnetization 18.5264127 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.186504 electrons x Angstroem Tr[quadrupol] -14406.612980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001018 eV added-field ion interaction 7.751795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66281E+00 rms(broyden)= 0.66280E+00 rms(prec ) = 0.77514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 4.6132 2.4873 1.4659 1.4659 0.6956 0.6956 0.6879 0.6879 0.5998 0.3630 0.3630 0.1275 0.3020 0.3020 0.2386 0.2232 0.1836 0.1836 0.0571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40300261 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400688.56016719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33830379 PAW double counting = 61715.87084564 -60092.69593714 entropy T*S EENTRO = -0.02400689 eigenvalues EBANDS = -2406.61153509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10075639 eV energy without entropy = -409.07674950 energy(sigma->0) = -409.09275409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.5136950E+00 (-0.8345254E-02) number of electron 674.0000009 magnetization 24.4981267 augmentation part 200.0360934 magnetization 18.7639264 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.144867 electrons x Angstroem Tr[quadrupol] -14407.650034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction 11.640203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62186E+00 rms(broyden)= 0.62185E+00 rms(prec ) = 0.71601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 4.6009 2.4666 1.4601 1.4601 0.6963 0.6963 0.6933 0.6933 0.4344 0.6158 0.3630 0.3630 0.1275 0.3060 0.3060 0.2380 0.2230 0.1836 0.1823 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29181431 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400698.62195386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88778425 PAW double counting = 61687.07580792 -60063.79106004 entropy T*S EENTRO = -0.02431109 eigenvalues EBANDS = -2400.61127074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61445137 eV energy without entropy = -409.59014028 energy(sigma->0) = -409.60634767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.2119073E+00 (-0.1830217E-02) number of electron 674.0000009 magnetization 24.3930097 augmentation part 200.0308192 magnetization 18.7924831 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.155512 electrons x Angstroem Tr[quadrupol] -14408.047403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000708 eV added-field ion interaction 15.743452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60416E+00 rms(broyden)= 0.60416E+00 rms(prec ) = 0.68742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7862 4.5959 2.4634 1.4590 1.4590 0.5684 0.6966 0.6966 0.6928 0.6928 0.6167 0.3630 0.3630 0.3044 0.3044 0.1275 0.2379 0.2231 0.1836 0.1753 0.1440 0.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39496951 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400701.11207403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67773268 PAW double counting = 61681.87640056 -60058.57775104 entropy T*S EENTRO = -0.02473132 eigenvalues EBANDS = -2402.23964286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82635863 eV energy without entropy = -409.80162731 energy(sigma->0) = -409.81811485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.1265313E+00 (-0.3721914E-03) number of electron 674.0000009 magnetization 25.2335768 augmentation part 200.0279386 magnetization 19.6883349 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.165536 electrons x Angstroem Tr[quadrupol] -14408.058312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000802 eV added-field ion interaction 18.239910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59877E+00 rms(broyden)= 0.59877E+00 rms(prec ) = 0.67823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 4.5939 2.4428 1.2513 1.4583 1.4583 0.6991 0.6991 0.6780 0.6780 0.6027 0.3791 0.3791 0.3630 0.3630 0.1275 0.2987 0.2987 0.2387 0.2233 0.1834 0.1828 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.89133364 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400701.70590777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54923357 PAW double counting = 61679.90932605 -60056.60760722 entropy T*S EENTRO = -0.02482123 eigenvalues EBANDS = -2404.14318489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95288997 eV energy without entropy = -409.92806874 energy(sigma->0) = -409.94461622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12133 total energy-change (2. order) : 0.1985563E+00 (-0.1811811E-02) number of electron 674.0000009 magnetization 29.7292818 augmentation part 200.0171192 magnetization 23.6732656 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.240977 electrons x Angstroem Tr[quadrupol] -14408.453388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001699 eV added-field ion interaction 27.990512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48955E+00 rms(broyden)= 0.48955E+00 rms(prec ) = 0.50720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 4.3508 4.5194 2.3033 1.3993 1.3993 0.7074 0.7074 0.7173 0.7173 0.7068 0.7068 0.4902 0.3630 0.3630 0.1275 0.3275 0.3006 0.2452 0.2363 0.2243 0.1840 0.1876 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.64103832 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400704.13205277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69832481 PAW double counting = 61698.18337365 -60074.88840939 entropy T*S EENTRO = -0.03030202 eigenvalues EBANDS = -2411.40504412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75433364 eV energy without entropy = -409.72403162 energy(sigma->0) = -409.74423297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16828 total energy-change (2. order) : 0.5405441E+00 (-0.4001164E-01) number of electron 674.0000009 magnetization 31.7336093 augmentation part 200.0119027 magnetization 23.2120019 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.432590 electrons x Angstroem Tr[quadrupol] -14407.714111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005475 eV added-field ion interaction 34.759012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49062E+00 rms(broyden)= 0.49059E+00 rms(prec ) = 0.58540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 5.8154 4.6580 2.3793 1.4057 1.4057 0.7054 0.7054 0.7321 0.7321 0.6643 0.6643 0.4935 0.3632 0.3632 0.4117 0.4117 0.1275 0.2981 0.2525 0.2384 0.2237 0.1841 0.1863 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.40576313 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400702.79077407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47722307 PAW double counting = 61775.77247865 -60152.52861087 entropy T*S EENTRO = -0.01565008 eigenvalues EBANDS = -2419.71295726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21378955 eV energy without entropy = -409.19813947 energy(sigma->0) = -409.20857286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13954 total energy-change (2. order) :-0.2938695E+00 (-0.4918721E-02) number of electron 674.0000009 magnetization 31.4260883 augmentation part 200.0168604 magnetization 22.1094847 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.472292 electrons x Angstroem Tr[quadrupol] -14406.489121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006526 eV added-field ion interaction 26.675945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50091E+00 rms(broyden)= 0.50090E+00 rms(prec ) = 0.58790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 5.3799 4.6891 2.3656 1.4027 1.4027 0.7055 0.7055 0.7373 0.7373 0.6691 0.6691 0.4994 0.3631 0.3631 0.4061 0.4061 0.1103 0.1275 0.2983 0.2516 0.2383 0.2237 0.1841 0.1864 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.32164515 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400694.97720915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27873074 PAW double counting = 61791.24221124 -60167.99143053 entropy T*S EENTRO = -0.00776350 eigenvalues EBANDS = -2419.55258085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50765902 eV energy without entropy = -409.49989552 energy(sigma->0) = -409.50507119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.8948328E-01 (-0.1554463E-03) number of electron 674.0000009 magnetization 20.2089410 augmentation part 200.0149885 magnetization 10.9948664 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.456654 electrons x Angstroem Tr[quadrupol] -14406.357921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006101 eV added-field ion interaction 20.342755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49155E+00 rms(broyden)= 0.49155E+00 rms(prec ) = 0.57424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 6.6084 2.2509 2.2509 2.2717 1.3967 1.3967 0.7040 0.7040 0.7902 0.7902 0.6895 0.6895 0.5602 0.5602 0.3631 0.3631 0.3900 0.1275 0.3129 0.3002 0.2474 0.2378 0.2238 0.1841 0.1865 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.98887951 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400696.30211085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16839093 PAW double counting = 61788.21998598 -60164.95949050 entropy T*S EENTRO = -0.00817808 eigenvalues EBANDS = -2411.88335718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59714230 eV energy without entropy = -409.58896423 energy(sigma->0) = -409.59441628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17892 total energy-change (2. order) :-0.2312695E+01 (-0.1404252E+00) number of electron 674.0000009 magnetization 12.7878258 augmentation part 199.9278979 magnetization 8.8223396 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.002075 electrons x Angstroem Tr[quadrupol] -14410.965487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.073869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63132E+00 rms(broyden)= 0.63128E+00 rms(prec ) = 0.67966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 7.7332 2.6245 2.6245 2.2752 1.4056 1.4056 0.8824 0.8824 0.7029 0.7029 0.6758 0.6758 0.5618 0.5618 0.3631 0.3631 0.4092 0.1275 0.3388 0.2996 0.2482 0.2377 0.2238 0.1841 0.1866 0.1649 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57835637 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400759.02456691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99004855 PAW double counting = 61651.83652448 -60028.41611596 entropy T*S EENTRO = -0.01126358 eigenvalues EBANDS = -2329.04155765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90983684 eV energy without entropy = -411.89857326 energy(sigma->0) = -411.90608231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17626 total energy-change (2. order) :-0.1529430E+01 (-0.4361114E-01) number of electron 674.0000009 magnetization 3.4505491 augmentation part 199.8885280 magnetization 1.4524984 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.271711 electrons x Angstroem Tr[quadrupol] -14414.999297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002160 eV added-field ion interaction -7.239913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58299E+00 rms(broyden)= 0.58296E+00 rms(prec ) = 0.72305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 10.0512 2.7551 2.7551 2.2582 1.4726 1.4726 0.8954 0.8954 0.7022 0.7022 0.6662 0.6662 0.6048 0.5056 0.5056 0.3630 0.3630 0.1275 0.3447 0.3053 0.2730 0.2478 0.2386 0.2236 0.1644 0.1841 0.1866 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41015263 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400813.12755284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79849677 PAW double counting = 61567.90082798 -59944.33390834 entropy T*S EENTRO = 0.01262833 eigenvalues EBANDS = -2268.27864903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43926662 eV energy without entropy = -413.45189495 energy(sigma->0) = -413.44347606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17629 total energy-change (2. order) :-0.1140916E+01 (-0.4738947E-01) number of electron 674.0000008 magnetization 3.7253803 augmentation part 199.2771690 magnetization 3.1866628 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.633146 electrons x Angstroem Tr[quadrupol] -14420.024156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011728 eV added-field ion interaction -16.870588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10160E+01 rms(broyden)= 0.10146E+01 rms(prec ) = 0.12490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 10.1608 2.6974 2.6974 2.2926 1.4886 1.4886 0.8406 0.8406 0.7016 0.7016 0.7234 0.6784 0.6784 0.4683 0.4683 0.3629 0.3629 0.1275 0.3142 0.3142 0.2665 0.2665 0.2474 0.2377 0.2238 0.1841 0.1866 0.1644 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76990930 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400878.21677678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34683824 PAW double counting = 61481.04273205 -59857.29316925 entropy T*S EENTRO = 0.01925606 eigenvalues EBANDS = -2194.42771040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58018290 eV energy without entropy = -414.59943895 energy(sigma->0) = -414.58660158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13611 total energy-change (2. order) : 0.9061238E+00 (-0.2278631E-02) number of electron 674.0000009 magnetization 3.2783292 augmentation part 199.8721018 magnetization 2.9657328 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.568817 electrons x Angstroem Tr[quadrupol] -14418.637799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009466 eV added-field ion interaction -32.127829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77760E+00 rms(broyden)= 0.77674E+00 rms(prec ) = 0.10186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 11.8663 2.5733 2.5733 2.1247 1.5857 1.5857 0.7812 0.7812 0.7097 0.7097 0.7766 0.7766 0.7667 0.5064 0.4476 0.4476 0.3632 0.3632 0.3866 0.3157 0.3022 0.1275 0.2485 0.2379 0.2238 0.1841 0.1865 0.1646 0.1704 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.51493093 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400858.98059768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07238049 PAW double counting = 61462.99333168 -59839.15758105 entropy T*S EENTRO = 0.00952959 eigenvalues EBANDS = -2198.30479090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67405908 eV energy without entropy = -413.68358867 energy(sigma->0) = -413.67723561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15503 total energy-change (2. order) :-0.2901468E+00 (-0.4477118E-02) number of electron 674.0000008 magnetization 4.0882335 augmentation part 199.5757644 magnetization 3.2933155 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.679363 electrons x Angstroem Tr[quadrupol] -14419.059698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013502 eV added-field ion interaction -28.236900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67500E+00 rms(broyden)= 0.67455E+00 rms(prec ) = 0.80442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 11.9911 2.5869 2.5869 2.0992 1.6187 1.6187 0.7994 0.7994 0.7113 0.7113 0.7787 0.7490 0.7490 0.5240 0.4475 0.4475 0.3632 0.3632 0.4004 0.3343 0.3008 0.1275 0.2491 0.2380 0.2237 0.1841 0.1863 0.1643 0.1767 0.1767 0.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.40182268 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400861.53035594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49839366 PAW double counting = 61510.51777444 -59887.17240586 entropy T*S EENTRO = 0.01120297 eigenvalues EBANDS = -2198.86937569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96420585 eV energy without entropy = -413.97540882 energy(sigma->0) = -413.96794018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13236 total energy-change (2. order) :-0.5283883E+00 (-0.2945348E-02) number of electron 674.0000008 magnetization 3.6002837 augmentation part 199.5729621 magnetization 2.4886617 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.648417 electrons x Angstroem Tr[quadrupol] -14418.740445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012300 eV added-field ion interaction -21.146766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61453E+00 rms(broyden)= 0.61443E+00 rms(prec ) = 0.72417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 12.1651 2.6113 2.6113 2.0943 1.6123 1.6123 0.7614 0.7614 0.7122 0.7122 0.7517 0.7517 0.7656 0.5405 0.4355 0.4355 0.3632 0.3632 0.3270 0.3270 0.3870 0.1275 0.3093 0.3041 0.2483 0.2378 0.2238 0.1841 0.1866 0.1645 0.1696 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.49315947 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400851.07772859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88172358 PAW double counting = 61538.52312076 -59915.31527952 entropy T*S EENTRO = 0.01180408 eigenvalues EBANDS = -2216.18813184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49259418 eV energy without entropy = -414.50439826 energy(sigma->0) = -414.49652887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12626 total energy-change (2. order) :-0.3442697E+00 (-0.2024560E-02) number of electron 674.0000008 magnetization 2.2884102 augmentation part 199.5478946 magnetization 1.1819776 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.627602 electrons x Angstroem Tr[quadrupol] -14418.262503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011523 eV added-field ion interaction -37.320691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67128E+00 rms(broyden)= 0.67125E+00 rms(prec ) = 0.80673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 13.0238 2.7341 2.7341 2.0871 1.5414 1.5414 0.9603 0.9603 0.7025 0.7025 0.7718 0.7637 0.7637 0.6683 0.6683 0.5432 0.4659 0.4659 0.3631 0.3631 0.3776 0.3117 0.3003 0.1275 0.2485 0.2381 0.2239 0.2258 0.1841 0.1866 0.1644 0.1695 0.0880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.32001158 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400852.89355281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62526967 PAW double counting = 61542.49699066 -59919.32016985 entropy T*S EENTRO = 0.01431296 eigenvalues EBANDS = -2198.25846394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83686386 eV energy without entropy = -414.85117682 energy(sigma->0) = -414.84163484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15189 total energy-change (2. order) :-0.1072633E+00 (-0.1577758E-01) number of electron 674.0000008 magnetization 1.4251076 augmentation part 199.5920662 magnetization 0.5216426 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.614386 electrons x Angstroem Tr[quadrupol] -14417.765746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011043 eV added-field ion interaction -45.700227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65697E+00 rms(broyden)= 0.65696E+00 rms(prec ) = 0.79514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 15.8885 2.8822 2.8822 2.0474 1.4617 1.4617 1.4132 1.4132 0.8290 0.8290 0.7049 0.7049 0.7220 0.7220 0.7348 0.5380 0.4547 0.4547 0.3631 0.3631 0.4117 0.3678 0.1275 0.3017 0.2874 0.2467 0.2375 0.2238 0.2285 0.1841 0.1866 0.1645 0.1693 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.94095532 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400841.21928670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45511393 PAW double counting = 61546.86317601 -59923.89979463 entropy T*S EENTRO = 0.01391780 eigenvalues EBANDS = -2201.27694679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94412720 eV energy without entropy = -414.95804500 energy(sigma->0) = -414.94876646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17043 total energy-change (2. order) : 0.1499032E+00 (-0.4480517E-01) number of electron 674.0000008 magnetization 1.8036325 augmentation part 199.6776664 magnetization 1.0256701 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.577114 electrons x Angstroem Tr[quadrupol] -14416.803262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009744 eV added-field ion interaction -42.927833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60737E+00 rms(broyden)= 0.60737E+00 rms(prec ) = 0.71417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 18.2816 2.6658 2.6658 1.8978 1.5911 1.5911 1.4821 1.4821 0.8554 0.8554 0.7060 0.7060 0.7738 0.7738 0.6201 0.5306 0.5306 0.4775 0.4775 0.3631 0.3631 0.3705 0.1275 0.3051 0.2939 0.2238 0.2373 0.2495 0.2450 0.1841 0.1866 0.1905 0.1645 0.1692 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.71464883 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400802.92566363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07044692 PAW double counting = 61583.92334892 -59961.50674047 entropy T*S EENTRO = 0.01707804 eigenvalues EBANDS = -2241.26608052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79422403 eV energy without entropy = -414.81130207 energy(sigma->0) = -414.79991671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16059 total energy-change (2. order) :-0.1668977E+00 (-0.1447356E-01) number of electron 674.0000008 magnetization 1.4339379 augmentation part 199.7194463 magnetization 0.7207431 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.522398 electrons x Angstroem Tr[quadrupol] -14415.924811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007984 eV added-field ion interaction -38.857861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52566E+00 rms(broyden)= 0.52566E+00 rms(prec ) = 0.62163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 19.2174 2.5376 2.5376 1.9081 1.9081 1.5038 1.2956 1.2956 0.9422 0.9422 0.7085 0.7085 0.7974 0.7974 0.5602 0.5602 0.5178 0.5178 0.5338 0.3631 0.3631 0.4485 0.3732 0.1275 0.3025 0.2952 0.2486 0.2238 0.2370 0.2392 0.1841 0.1866 0.1645 0.1690 0.1734 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.78638088 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400775.26148067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47077782 PAW double counting = 61624.95405833 -60002.94660248 entropy T*S EENTRO = 0.01252482 eigenvalues EBANDS = -2272.15551830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96112173 eV energy without entropy = -414.97364655 energy(sigma->0) = -414.96529667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14490 total energy-change (2. order) :-0.5298621E+00 (-0.1121510E-01) number of electron 674.0000008 magnetization 1.0100501 augmentation part 199.7284991 magnetization 0.3704671 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.521575 electrons x Angstroem Tr[quadrupol] -14415.971802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007959 eV added-field ion interaction -38.796635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49630E+00 rms(broyden)= 0.49630E+00 rms(prec ) = 0.60523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 20.4101 2.4841 2.4841 2.1868 2.1868 1.3462 1.2843 1.2843 1.0462 1.0462 0.7888 0.7888 0.7059 0.7059 0.6806 0.6806 0.5494 0.5494 0.4561 0.4561 0.3631 0.3631 0.3765 0.3446 0.1275 0.3017 0.2921 0.2476 0.2381 0.2238 0.2325 0.1841 0.1866 0.0881 0.1645 0.1689 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.84763136 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400772.69056085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01703358 PAW double counting = 61633.70835987 -60011.81742470 entropy T*S EENTRO = 0.01325802 eigenvalues EBANDS = -2274.74801898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49098384 eV energy without entropy = -415.50424186 energy(sigma->0) = -415.49540318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13977 total energy-change (2. order) :-0.2837046E+00 (-0.8090764E-02) number of electron 674.0000009 magnetization 0.6577819 augmentation part 199.9746874 magnetization 0.6952989 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.505571 electrons x Angstroem Tr[quadrupol] -14415.778925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007478 eV added-field ion interaction -37.606189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43731E+00 rms(broyden)= 0.43637E+00 rms(prec ) = 0.53035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 20.8299 2.4956 2.4956 2.3060 2.3060 1.3408 1.3408 1.3033 1.0586 1.0586 0.8471 0.8471 0.7051 0.7051 0.6867 0.6867 0.5517 0.5517 0.4500 0.4500 0.3631 0.3631 0.4055 0.3651 0.3047 0.2922 0.1275 0.2484 0.2388 0.2236 0.2279 0.2279 0.1841 0.1866 0.0881 0.1645 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.03855875 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400763.68495112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71002972 PAW double counting = 61636.05666072 -60014.28654412 entropy T*S EENTRO = 0.00541320 eigenvalues EBANDS = -2284.79259347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77468845 eV energy without entropy = -415.78010165 energy(sigma->0) = -415.77649285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12887 total energy-change (2. order) :-0.3744812E+00 (-0.4270427E-02) number of electron 674.0000009 magnetization 0.4329281 augmentation part 200.0859979 magnetization 0.7976593 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.510423 electrons x Angstroem Tr[quadrupol] -14415.738660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007622 eV added-field ion interaction -37.967106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43469E+00 rms(broyden)= 0.43428E+00 rms(prec ) = 0.52541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 20.9642 2.5390 2.5390 2.3338 2.3338 1.3526 1.3526 1.3175 1.1076 1.1076 0.8632 0.8632 0.7049 0.7049 0.6893 0.6893 0.5344 0.5344 0.4485 0.4485 0.3631 0.3631 0.4294 0.3650 0.3065 0.1275 0.2913 0.2350 0.2350 0.2476 0.2382 0.2237 0.0881 0.2127 0.1841 0.1866 0.1645 0.1688 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.67749791 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400760.47673706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37493610 PAW double counting = 61634.15942644 -60012.43971876 entropy T*S EENTRO = 0.00577776 eigenvalues EBANDS = -2287.62908988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14916962 eV energy without entropy = -416.15494738 energy(sigma->0) = -416.15109554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11528 total energy-change (2. order) :-0.1072631E+00 (-0.1724069E-02) number of electron 674.0000009 magnetization 0.1979529 augmentation part 200.0894433 magnetization 0.6007137 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.527426 electrons x Angstroem Tr[quadrupol] -14415.824391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008138 eV added-field ion interaction -39.231888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40062E+00 rms(broyden)= 0.40059E+00 rms(prec ) = 0.49249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 21.3811 2.5531 2.5531 2.3472 2.3472 1.3797 1.3797 1.3731 1.1937 1.1937 0.8555 0.8555 0.7051 0.7051 0.7082 0.7082 0.5531 0.4705 0.4705 0.4969 0.4479 0.4479 0.3631 0.3631 0.3816 0.3361 0.1275 0.3013 0.2906 0.2477 0.2238 0.2384 0.2337 0.0881 0.1866 0.1841 0.1820 0.1645 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.41219958 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400762.66628519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29428372 PAW double counting = 61632.29515373 -60010.57047372 entropy T*S EENTRO = 0.00633658 eigenvalues EBANDS = -2284.20638532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25643274 eV energy without entropy = -416.26276932 energy(sigma->0) = -416.25854493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12295 total energy-change (2. order) :-0.1098934E+00 (-0.2780423E-02) number of electron 674.0000009 magnetization -0.2181198 augmentation part 200.0876709 magnetization 0.2101056 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.552833 electrons x Angstroem Tr[quadrupol] -14415.843108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008941 eV added-field ion interaction -41.121754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34230E+00 rms(broyden)= 0.34229E+00 rms(prec ) = 0.42288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 22.2207 2.4701 2.4701 2.4115 2.4115 1.4381 1.4055 1.4055 1.2531 1.2531 0.8903 0.8903 0.7059 0.7059 0.7347 0.7347 0.5780 0.5780 0.5534 0.5534 0.4781 0.4781 0.3631 0.3631 0.3939 0.3612 0.1275 0.3037 0.2932 0.2645 0.2471 0.2238 0.2374 0.2357 0.0881 0.1841 0.1866 0.1716 0.1690 0.1644 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.52153019 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400764.48435162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19918668 PAW double counting = 61632.57000259 -60010.83702971 entropy T*S EENTRO = 0.00624798 eigenvalues EBANDS = -2280.52065009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36632610 eV energy without entropy = -416.37257407 energy(sigma->0) = -416.36840875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12912 total energy-change (2. order) :-0.3802708E-01 (-0.2530216E-02) number of electron 674.0000009 magnetization -0.5686662 augmentation part 200.0874227 magnetization -0.1136552 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.573772 electrons x Angstroem Tr[quadrupol] -14415.746211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009631 eV added-field ion interaction -42.679208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28425E+00 rms(broyden)= 0.28425E+00 rms(prec ) = 0.34948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 22.7740 2.5298 2.5298 2.4483 2.4483 1.2651 1.2651 1.5058 1.3644 1.3644 0.9292 0.9292 0.7054 0.7054 0.7946 0.7946 0.6438 0.6438 0.5494 0.5494 0.4806 0.4806 0.3631 0.3631 0.4307 0.3701 0.1275 0.3015 0.2967 0.2967 0.2650 0.2465 0.2379 0.2238 0.2314 0.0881 0.1841 0.1866 0.1645 0.1721 0.1682 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.96338587 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400762.31263203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13100113 PAW double counting = 61633.44130564 -60011.70943577 entropy T*S EENTRO = 0.00612560 eigenvalues EBANDS = -2281.10284150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40435318 eV energy without entropy = -416.41047878 energy(sigma->0) = -416.40639505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.6457931E-01 (-0.6490505E-03) number of electron 674.0000009 magnetization -0.4604174 augmentation part 200.0912893 magnetization 0.0100170 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.595714 electrons x Angstroem Tr[quadrupol] -14416.250900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010382 eV added-field ion interaction -28.314885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24590E+00 rms(broyden)= 0.24590E+00 rms(prec ) = 0.29245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 22.8218 2.5895 2.5895 2.4696 2.4696 1.5733 1.2797 1.2797 1.3535 1.3535 0.9584 0.9584 0.8762 0.8762 0.7049 0.7049 0.6922 0.6922 0.5823 0.4757 0.4757 0.4812 0.4812 0.4632 0.3631 0.3631 0.3734 0.3266 0.1275 0.2986 0.2906 0.2477 0.2238 0.2382 0.2357 0.2357 0.0881 0.1841 0.1866 0.1645 0.1719 0.1687 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.32695870 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400754.20704518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99104520 PAW double counting = 61630.86257054 -60009.13055970 entropy T*S EENTRO = 0.00641320 eigenvalues EBANDS = -2303.49705313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46893249 eV energy without entropy = -416.47534569 energy(sigma->0) = -416.47107022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.1180771E+00 (-0.2068179E-03) number of electron 674.0000009 magnetization 0.1991455 augmentation part 200.0981149 magnetization 0.6373630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.573995 electrons x Angstroem Tr[quadrupol] -14416.193368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009639 eV added-field ion interaction -20.432227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23918E+00 rms(broyden)= 0.23918E+00 rms(prec ) = 0.28804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 22.4788 2.5647 2.5647 2.6320 2.6320 1.6418 1.4933 1.4933 1.2949 1.2949 1.0706 1.0706 0.9241 0.9241 0.7050 0.7050 0.6593 0.6593 0.5196 0.5196 0.5338 0.5338 0.5327 0.5327 0.3631 0.3631 0.3817 0.3655 0.1275 0.3060 0.2917 0.2896 0.2478 0.2238 0.2389 0.2380 0.2344 0.0881 0.1841 0.1866 0.1719 0.1645 0.1686 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.21035959 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400744.28006293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81649972 PAW double counting = 61630.73237930 -60008.99969371 entropy T*S EENTRO = 0.00588141 eigenvalues EBANDS = -2321.25111085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58700959 eV energy without entropy = -416.59289100 energy(sigma->0) = -416.58897006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12487 total energy-change (2. order) :-0.1230077E+00 (-0.8569422E-03) number of electron 674.0000009 magnetization 2.2331619 augmentation part 200.1069846 magnetization 2.5096861 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.522789 electrons x Angstroem Tr[quadrupol] -14414.915187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007996 eV added-field ion interaction -26.408485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19832E+00 rms(broyden)= 0.19832E+00 rms(prec ) = 0.24630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 20.8667 2.4366 2.4366 2.7654 2.2891 1.2196 1.2196 1.3981 1.3981 0.8615 0.8615 0.6597 0.6597 0.6865 0.6865 0.6576 0.6576 0.5565 0.5565 0.4157 0.4157 0.4232 0.4232 0.1009 0.1009 0.3713 0.3051 0.3051 0.2957 0.2957 0.2439 0.2360 0.2360 0.2267 0.1635 0.1723 0.1673 0.1673 0.1849 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.23574443 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400725.29811286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59639217 PAW double counting = 61639.49877769 -60017.81342012 entropy T*S EENTRO = 0.00422575 eigenvalues EBANDS = -2334.11236219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71001726 eV energy without entropy = -416.71424301 energy(sigma->0) = -416.71142584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15668 total energy-change (2. order) : 0.2555584E-01 (-0.5150462E-02) number of electron 674.0000009 magnetization 1.0818997 augmentation part 200.1254008 magnetization 0.8663201 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.394566 electrons x Angstroem Tr[quadrupol] -14412.822169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004555 eV added-field ion interaction -19.931372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12687E+00 rms(broyden)= 0.12686E+00 rms(prec ) = 0.15140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 21.2717 2.4693 2.4693 2.6366 2.6366 1.2199 1.2199 1.3779 1.3779 0.8607 0.8607 0.6745 0.6745 0.6625 0.6625 0.6749 0.6749 0.5506 0.5506 0.4662 0.4662 0.4149 0.4149 0.1014 0.1014 0.3724 0.3251 0.3251 0.2968 0.2968 0.2541 0.2436 0.2379 0.2331 0.2266 0.1849 0.1868 0.1722 0.1639 0.1672 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.71629882 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400683.27366921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46679885 PAW double counting = 61668.30829646 -60046.76367737 entropy T*S EENTRO = 0.00180422 eigenvalues EBANDS = -2382.31905105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68446141 eV energy without entropy = -416.68626563 energy(sigma->0) = -416.68506282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13196 total energy-change (2. order) :-0.1109927E+00 (-0.2604661E-02) number of electron 674.0000009 magnetization -0.1060145 augmentation part 200.1359324 magnetization -0.1524325 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.428196 electrons x Angstroem Tr[quadrupol] -14412.826576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005364 eV added-field ion interaction -22.907744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93365E-01 rms(broyden)= 0.93357E-01 rms(prec ) = 0.11067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 22.2164 3.1612 2.5202 2.5202 2.3391 1.5151 1.5151 1.2282 1.2282 0.8538 0.8538 0.6869 0.6869 0.7270 0.7270 0.7758 0.7758 0.5835 0.5835 0.5488 0.5488 0.4425 0.3911 0.3911 0.1015 0.1015 0.3597 0.3703 0.3126 0.2921 0.2921 0.2614 0.2439 0.2355 0.2355 0.2268 0.1849 0.1866 0.1627 0.1672 0.1672 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.73911791 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400680.90579753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28303761 PAW double counting = 61656.13329507 -60034.60420537 entropy T*S EENTRO = 0.00181810 eigenvalues EBANDS = -2381.62145777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79545410 eV energy without entropy = -416.79727220 energy(sigma->0) = -416.79606013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13974 total energy-change (2. order) :-0.2320889E+00 (-0.2132608E-02) number of electron 674.0000009 magnetization -0.1288124 augmentation part 200.1590578 magnetization 0.0099266 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.433512 electrons x Angstroem Tr[quadrupol] -14412.600012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005498 eV added-field ion interaction -20.605250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10645E+00 rms(broyden)= 0.10645E+00 rms(prec ) = 0.11285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 22.5773 3.4224 2.5021 2.5021 2.0696 1.6373 1.6373 1.2232 1.2232 1.0726 0.8340 0.8340 0.7102 0.7102 0.7457 0.7457 0.5688 0.5688 0.6662 0.5642 0.4985 0.4985 0.4068 0.4068 0.1020 0.1020 0.3742 0.3742 0.3231 0.3146 0.2963 0.2887 0.1625 0.1724 0.1672 0.1672 0.1849 0.1866 0.2486 0.2438 0.2352 0.2352 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04147740 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400668.53331728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95048371 PAW double counting = 61644.36606996 -60022.89173491 entropy T*S EENTRO = 0.00155885 eigenvalues EBANDS = -2396.14081863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02754302 eV energy without entropy = -417.02910187 energy(sigma->0) = -417.02806264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.2075499E+00 (-0.4731099E-03) number of electron 674.0000009 magnetization -0.0223270 augmentation part 200.1650278 magnetization 0.1089523 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.404596 electrons x Angstroem Tr[quadrupol] -14412.141388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004789 eV added-field ion interaction -18.023713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86153E-01 rms(broyden)= 0.86151E-01 rms(prec ) = 0.91540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 22.7604 3.4877 2.4928 2.4928 2.0176 1.6250 1.6250 1.2190 1.2190 1.2932 0.7967 0.7967 0.7762 0.7762 0.7647 0.7647 0.5720 0.5720 0.6613 0.6333 0.6333 0.5380 0.4492 0.3989 0.3989 0.1032 0.1032 0.3719 0.3719 0.3226 0.3066 0.2886 0.2937 0.1624 0.1725 0.1672 0.1672 0.1849 0.1866 0.2267 0.2358 0.2358 0.2441 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.62372289 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400657.23120351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72671141 PAW double counting = 61644.02761295 -60022.56257293 entropy T*S EENTRO = 0.00160848 eigenvalues EBANDS = -2409.99971009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23509292 eV energy without entropy = -417.23670140 energy(sigma->0) = -417.23562908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.1175829E+00 (-0.5193670E-03) number of electron 674.0000009 magnetization -0.1374776 augmentation part 200.1668998 magnetization -0.0341384 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.375155 electrons x Angstroem Tr[quadrupol] -14411.753829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004117 eV added-field ion interaction -14.473543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65536E-01 rms(broyden)= 0.65533E-01 rms(prec ) = 0.70881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 19.6810 3.0718 2.6265 2.6265 2.4159 1.7167 0.9279 0.9279 0.8330 0.8330 0.9163 0.9163 0.5791 0.5791 0.7224 0.6384 0.6384 0.5779 0.5779 0.6052 0.6052 0.0872 0.0872 0.4054 0.3750 0.3460 0.3136 0.2969 0.2857 0.2857 0.1649 0.1690 0.1694 0.1753 0.1878 0.2085 0.2501 0.2350 0.2350 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17456498 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400647.98403757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61921954 PAW double counting = 61645.61894711 -60024.13651151 entropy T*S EENTRO = 0.00149012 eigenvalues EBANDS = -2422.82508633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35267579 eV energy without entropy = -417.35416591 energy(sigma->0) = -417.35317249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11987 total energy-change (2. order) :-0.5294771E-01 (-0.3482372E-03) number of electron 674.0000009 magnetization -0.1019606 augmentation part 200.1672831 magnetization 0.0039251 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.355761 electrons x Angstroem Tr[quadrupol] -14411.270416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003703 eV added-field ion interaction -12.663863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58799E-01 rms(broyden)= 0.58798E-01 rms(prec ) = 0.62228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 19.8353 3.4421 2.5589 2.5589 2.3898 1.9534 0.9281 0.9281 0.9718 0.9718 0.8338 0.8338 0.7748 0.7748 0.6003 0.6003 0.6675 0.6675 0.6244 0.5883 0.5883 0.0872 0.0872 0.4178 0.3833 0.3503 0.3443 0.3075 0.2967 0.2850 0.2850 0.1649 0.1690 0.1694 0.1753 0.1878 0.2077 0.2498 0.2350 0.2350 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.98465998 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400637.64149755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55163175 PAW double counting = 61646.70444769 -60025.20494869 entropy T*S EENTRO = 0.00145201 eigenvalues EBANDS = -2434.98010656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40562350 eV energy without entropy = -417.40707551 energy(sigma->0) = -417.40610750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.3995730E-01 (-0.2533328E-03) number of electron 674.0000009 magnetization -0.1076006 augmentation part 200.1676328 magnetization -0.0235055 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.341394 electrons x Angstroem Tr[quadrupol] -14411.035383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003410 eV added-field ion interaction -7.059479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53474E-01 rms(broyden)= 0.53474E-01 rms(prec ) = 0.57564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 20.1413 4.0429 2.5577 2.5577 2.3852 2.0052 0.9271 0.9271 1.0552 1.0552 0.8058 0.8058 0.8257 0.8257 0.7903 0.7903 0.6807 0.5990 0.5990 0.5870 0.5870 0.4304 0.4304 0.0871 0.0871 0.3735 0.3452 0.3108 0.3034 0.2956 0.2879 0.2560 0.2560 0.2409 0.2348 0.2348 0.2038 0.1646 0.1690 0.1693 0.1747 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58933628 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400628.93112363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50230053 PAW double counting = 61650.93914423 -60029.44312392 entropy T*S EENTRO = 0.00131274 eigenvalues EBANDS = -2449.28216489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44558079 eV energy without entropy = -417.44689353 energy(sigma->0) = -417.44601837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12133 total energy-change (2. order) :-0.2635749E-01 (-0.3792808E-03) number of electron 674.0000009 magnetization -0.0840131 augmentation part 200.1644531 magnetization -0.0272858 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.323864 electrons x Angstroem Tr[quadrupol] -14410.623863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003069 eV added-field ion interaction -5.730692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55109E-01 rms(broyden)= 0.55109E-01 rms(prec ) = 0.57963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 20.3529 4.8432 2.5811 2.5811 2.4290 2.0794 1.5271 0.9301 0.9301 0.9655 0.9655 0.8102 0.8102 0.9043 0.7315 0.7059 0.7059 0.5940 0.5940 0.5932 0.5932 0.5577 0.4495 0.0872 0.0872 0.3748 0.3484 0.3484 0.3176 0.2939 0.2939 0.2884 0.2645 0.2488 0.2390 0.2351 0.2351 0.2034 0.1645 0.1691 0.1691 0.1744 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91846500 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400621.02131285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46917489 PAW double counting = 61657.30642786 -60035.81879717 entropy T*S EENTRO = 0.00129525 eigenvalues EBANDS = -2458.50592913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47193828 eV energy without entropy = -417.47323353 energy(sigma->0) = -417.47237003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12249 total energy-change (2. order) :-0.6677608E-01 (-0.3528514E-03) number of electron 674.0000009 magnetization -0.0708257 augmentation part 200.1625599 magnetization -0.0367290 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.306316 electrons x Angstroem Tr[quadrupol] -14410.064968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002745 eV added-field ion interaction -6.334121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45531E-01 rms(broyden)= 0.45530E-01 rms(prec ) = 0.49179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 20.5997 5.4636 2.5893 2.5893 2.5331 2.1410 1.6893 0.9325 0.9325 0.9939 0.9939 0.8152 0.8152 0.7813 0.7813 0.7199 0.7199 0.5944 0.5944 0.6352 0.5894 0.5894 0.4537 0.0874 0.0874 0.3933 0.3891 0.3646 0.3465 0.3031 0.2961 0.2961 0.2870 0.1647 0.1692 0.1692 0.1745 0.1874 0.2034 0.2548 0.2492 0.2350 0.2350 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31535948 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400612.54003254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41246619 PAW double counting = 61663.57053826 -60042.08984964 entropy T*S EENTRO = 0.00120794 eigenvalues EBANDS = -2466.38714191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53871436 eV energy without entropy = -417.53992230 energy(sigma->0) = -417.53911701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.4276743E-01 (-0.1695677E-03) number of electron 674.0000009 magnetization -0.1281698 augmentation part 200.1633764 magnetization -0.1018508 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.298696 electrons x Angstroem Tr[quadrupol] -14409.041686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -19.544532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33680E-01 rms(broyden)= 0.33679E-01 rms(prec ) = 0.36535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0291 11.2543 5.8086 2.5225 2.0192 2.0192 1.8675 0.9557 0.9557 1.0382 1.0382 0.7802 0.7802 0.7842 0.7842 0.6752 0.5711 0.5711 0.5948 0.5948 0.5584 0.5019 0.0814 0.0814 0.3740 0.3740 0.3413 0.1863 0.1643 0.1744 0.1698 0.1698 0.3090 0.2972 0.2972 0.2259 0.2678 0.2370 0.2370 0.2547 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.10508363 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400607.23009456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37690364 PAW double counting = 61665.64596995 -60044.16805480 entropy T*S EENTRO = 0.00120926 eigenvalues EBANDS = -2458.49123679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58148179 eV energy without entropy = -417.58269105 energy(sigma->0) = -417.58188487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.4766744E-01 (-0.8865094E-04) number of electron 674.0000009 magnetization -0.1551974 augmentation part 200.1665201 magnetization -0.1215673 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.296540 electrons x Angstroem Tr[quadrupol] -14409.162268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002573 eV added-field ion interaction -13.210068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31678E-01 rms(broyden)= 0.31677E-01 rms(prec ) = 0.35758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 11.2537 6.7715 2.4610 2.0292 2.0292 1.9746 0.9564 0.9564 1.0170 1.0170 0.8063 0.8063 0.9398 0.9398 0.5904 0.5904 0.6735 0.6735 0.5377 0.5377 0.5161 0.0828 0.0828 0.3813 0.3813 0.3587 0.3587 0.1862 0.1644 0.1749 0.1699 0.1699 0.3115 0.2960 0.2960 0.2690 0.2258 0.2370 0.2370 0.2472 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.43958518 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400603.20616087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32731026 PAW double counting = 61666.39691650 -60044.92904822 entropy T*S EENTRO = 0.00103911 eigenvalues EBANDS = -2468.83752906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62914923 eV energy without entropy = -417.63018833 energy(sigma->0) = -417.62949560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.5362218E-01 (-0.6965625E-04) number of electron 674.0000009 magnetization -0.0465100 augmentation part 200.1672989 magnetization -0.0159171 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.295989 electrons x Angstroem Tr[quadrupol] -14408.556210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction -22.016738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33129E-01 rms(broyden)= 0.33128E-01 rms(prec ) = 0.36560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 11.2352 8.3548 2.4557 1.9630 1.9630 2.1410 0.9965 0.9965 1.3421 0.9928 0.9928 0.9327 0.7863 0.7863 0.7079 0.7079 0.6162 0.6162 0.6241 0.5096 0.5096 0.5008 0.0849 0.0849 0.3760 0.3760 0.3483 0.1859 0.1648 0.1758 0.1700 0.1695 0.3133 0.3133 0.2976 0.2928 0.2661 0.2220 0.2471 0.2369 0.2369 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.63292419 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400600.44743390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27178581 PAW double counting = 61666.28458807 -60044.81527708 entropy T*S EENTRO = 0.00105596 eigenvalues EBANDS = -2462.78915233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68277141 eV energy without entropy = -417.68382737 energy(sigma->0) = -417.68312340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11960 total energy-change (2. order) :-0.4255830E-01 (-0.1165427E-03) number of electron 674.0000009 magnetization 0.0084179 augmentation part 200.1687838 magnetization 0.0171183 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.291447 electrons x Angstroem Tr[quadrupol] -14408.219719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002485 eV added-field ion interaction -25.157195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22393E-01 rms(broyden)= 0.22392E-01 rms(prec ) = 0.25957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 11.2254 9.2565 2.5341 2.2650 1.9745 1.9745 1.6690 1.0054 1.0054 0.9937 0.9937 0.9216 0.7859 0.7859 0.7077 0.7077 0.6319 0.6319 0.6493 0.5230 0.5230 0.4771 0.4771 0.0826 0.0826 0.3722 0.3722 0.3503 0.1648 0.1759 0.1697 0.1697 0.1859 0.3156 0.3026 0.2912 0.2912 0.2653 0.2217 0.2477 0.2413 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.49254569 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400597.55529186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23975320 PAW double counting = 61666.56955673 -60045.09746583 entropy T*S EENTRO = 0.00104014 eigenvalues EBANDS = -2462.55420565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72532971 eV energy without entropy = -417.72636985 energy(sigma->0) = -417.72567642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.9257571E-02 (-0.3567409E-04) number of electron 674.0000009 magnetization -0.0108870 augmentation part 200.1704023 magnetization -0.0125288 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.289080 electrons x Angstroem Tr[quadrupol] -14408.076556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002445 eV added-field ion interaction -26.677839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17611E-01 rms(broyden)= 0.17611E-01 rms(prec ) = 0.21187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 11.2947 9.8789 2.6958 2.3632 1.9775 1.9775 1.7901 1.0101 1.0101 1.0027 1.0027 0.9378 0.7875 0.7875 0.7326 0.7326 0.5392 0.5392 0.6128 0.6128 0.6238 0.5518 0.5518 0.0835 0.0835 0.3944 0.3837 0.3672 0.3491 0.1859 0.1646 0.1756 0.1697 0.1697 0.3114 0.3023 0.2913 0.2913 0.2205 0.2657 0.2476 0.2367 0.2367 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.97194124 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400596.37085893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23608067 PAW double counting = 61666.14100737 -60044.66616622 entropy T*S EENTRO = 0.00105340 eigenvalues EBANDS = -2462.22638269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73458728 eV energy without entropy = -417.73564068 energy(sigma->0) = -417.73493842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8863 total energy-change (2. order) :-0.3797640E-02 (-0.7568820E-05) number of electron 674.0000009 magnetization -0.0057676 augmentation part 200.1717166 magnetization -0.0062090 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.288543 electrons x Angstroem Tr[quadrupol] -14408.025178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002436 eV added-field ion interaction -27.489172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17299E-01 rms(broyden)= 0.17298E-01 rms(prec ) = 0.20218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 10.1574 6.0290 2.1486 2.1486 1.5762 1.5762 1.5164 0.9740 0.9740 1.1828 0.8776 0.8776 0.8452 0.8452 0.7105 0.7105 0.6674 0.6674 0.4974 0.4974 0.5880 0.4668 0.0805 0.0805 0.3635 0.3635 0.1652 0.1681 0.1750 0.1723 0.3074 0.3074 0.3083 0.2944 0.2746 0.2660 0.2258 0.2365 0.2365 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.16061726 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400595.97278781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23229577 PAW double counting = 61665.43556170 -60043.95830052 entropy T*S EENTRO = 0.00107006 eigenvalues EBANDS = -2461.81557926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73838492 eV energy without entropy = -417.73945498 energy(sigma->0) = -417.73874161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8854 total energy-change (2. order) :-0.2108893E-02 (-0.8007896E-05) number of electron 674.0000009 magnetization -0.0011437 augmentation part 200.1727958 magnetization -0.0042254 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.286054 electrons x Angstroem Tr[quadrupol] -14408.009085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002394 eV added-field ion interaction -27.252060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15813E-01 rms(broyden)= 0.15813E-01 rms(prec ) = 0.18442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 10.2494 5.9823 2.1545 2.1545 1.8427 1.8427 1.5925 1.5925 0.9734 0.9734 0.9718 0.9718 0.7494 0.7494 0.6637 0.6637 0.7027 0.7027 0.5059 0.5059 0.6248 0.0779 0.0779 0.4664 0.4495 0.3534 0.3534 0.1651 0.1677 0.1746 0.1721 0.3124 0.3124 0.2991 0.2926 0.2743 0.2661 0.2260 0.2367 0.2367 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.39777199 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400595.37193400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23321186 PAW double counting = 61665.51448440 -60044.03532865 entropy T*S EENTRO = 0.00110147 eigenvalues EBANDS = -2462.65853875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74049382 eV energy without entropy = -417.74159529 energy(sigma->0) = -417.74086097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8003 total energy-change (2. order) :-0.7703777E-03 (-0.6784173E-05) number of electron 674.0000009 magnetization -0.0027437 augmentation part 200.1736566 magnetization -0.0060229 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.284647 electrons x Angstroem Tr[quadrupol] -14407.995900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction -27.118033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14000E-01 rms(broyden)= 0.14000E-01 rms(prec ) = 0.16671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 10.5032 5.9833 2.0909 2.0909 2.0974 2.0974 1.5790 1.5790 0.9756 0.9756 0.9931 0.9931 0.7841 0.7841 0.6587 0.6587 0.7389 0.7002 0.7002 0.4933 0.4933 0.5344 0.0740 0.0740 0.4762 0.1654 0.1675 0.1725 0.1725 0.3600 0.3600 0.3561 0.2231 0.2363 0.2363 0.2431 0.3078 0.3078 0.2639 0.2742 0.2984 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.53182172 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400594.90526878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23505275 PAW double counting = 61665.75173959 -60044.27283508 entropy T*S EENTRO = 0.00108329 eigenvalues EBANDS = -2463.26159555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74126419 eV energy without entropy = -417.74234748 energy(sigma->0) = -417.74162529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7337 total energy-change (2. order) :-0.6009687E-03 (-0.2299887E-05) number of electron 674.0000009 magnetization -0.0147084 augmentation part 200.1742704 magnetization -0.0172031 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.283436 electrons x Angstroem Tr[quadrupol] -14407.980458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002350 eV added-field ion interaction -27.002690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13423E-01 rms(broyden)= 0.13423E-01 rms(prec ) = 0.16065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 10.8792 6.1469 2.3979 2.2416 2.2416 1.7921 1.5555 1.5555 0.9816 0.9816 0.8483 0.8483 0.9919 0.9919 0.6700 0.6700 0.7629 0.7361 0.7361 0.5053 0.5053 0.5584 0.0685 0.0685 0.4764 0.4492 0.3606 0.3606 0.1654 0.1676 0.1718 0.1718 0.3039 0.3039 0.3024 0.2942 0.2241 0.2721 0.2628 0.2593 0.2360 0.2360 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.64718558 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400594.38483369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23489923 PAW double counting = 61665.84387247 -60044.36494385 entropy T*S EENTRO = 0.00110276 eigenvalues EBANDS = -2463.89788554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74186516 eV energy without entropy = -417.74296793 energy(sigma->0) = -417.74223275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7014 total energy-change (2. order) :-0.3887468E-03 (-0.1807294E-05) number of electron 674.0000009 magnetization -0.0095402 augmentation part 200.1747753 magnetization -0.0098538 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.282379 electrons x Angstroem Tr[quadrupol] -14407.969720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002333 eV added-field ion interaction -26.901996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13372E-01 rms(broyden)= 0.13372E-01 rms(prec ) = 0.15903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 11.0669 6.0265 2.5892 2.2791 2.2791 1.7815 1.7815 1.7411 0.9811 0.9811 0.8071 0.8071 0.9854 0.9854 0.9540 0.6966 0.6966 0.7290 0.7290 0.5019 0.5019 0.5686 0.0683 0.0683 0.5062 0.4827 0.3953 0.3688 0.3688 0.1651 0.1678 0.1719 0.1719 0.1842 0.3100 0.3100 0.2984 0.2852 0.2733 0.2637 0.2329 0.2375 0.2462 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.74789680 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400593.94758531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23402097 PAW double counting = 61665.89436905 -60044.41564636 entropy T*S EENTRO = 0.00107887 eigenvalues EBANDS = -2464.43512580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74225391 eV energy without entropy = -417.74333278 energy(sigma->0) = -417.74261353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6973 total energy-change (2. order) :-0.1446016E-03 (-0.1695039E-05) number of electron 674.0000009 magnetization -0.0176318 augmentation part 200.1752236 magnetization -0.0188070 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.280493 electrons x Angstroem Tr[quadrupol] -14408.295618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002302 eV added-field ion interaction -20.027204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12944E-01 rms(broyden)= 0.12944E-01 rms(prec ) = 0.15290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 8.2030 7.0458 2.3498 2.3498 2.1562 2.1562 1.6692 0.9706 0.9706 1.1440 0.9943 0.9943 0.8352 0.8352 0.5821 0.5821 0.6500 0.6500 0.6074 0.5654 0.0882 0.0882 0.4778 0.4057 0.3596 0.3596 0.1675 0.1675 0.1714 0.1809 0.3173 0.3173 0.3012 0.2878 0.2786 0.2682 0.2349 0.2349 0.2441 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.62271963 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400593.36744053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23449011 PAW double counting = 61666.03562656 -60044.55657222 entropy T*S EENTRO = 0.00109912 eigenvalues EBANDS = -2471.89105906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74239851 eV energy without entropy = -417.74349763 energy(sigma->0) = -417.74276488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7029 total energy-change (2. order) :-0.7928659E-04 (-0.1902340E-05) number of electron 674.0000009 magnetization -0.0189175 augmentation part 200.1760457 magnetization -0.0174023 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.278959 electrons x Angstroem Tr[quadrupol] -14408.446392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002277 eV added-field ion interaction -16.588423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E-01 rms(broyden)= 0.12176E-01 rms(prec ) = 0.14516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 8.2303 7.2430 2.3565 2.3565 2.2102 2.2102 1.6768 0.9565 0.9565 1.1717 1.0578 1.0578 0.8244 0.8244 0.5819 0.5819 0.6994 0.6516 0.6516 0.5398 0.5398 0.0943 0.0943 0.3937 0.3937 0.3532 0.3532 0.1659 0.1659 0.1713 0.1778 0.3168 0.3000 0.2980 0.2778 0.2778 0.2697 0.2355 0.2355 0.2455 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.06152577 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400592.71351943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23514661 PAW double counting = 61666.11565433 -60044.63710180 entropy T*S EENTRO = 0.00108623 eigenvalues EBANDS = -2475.98400738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74247780 eV energy without entropy = -417.74356403 energy(sigma->0) = -417.74283988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) : 0.2012284E-03 (-0.1120786E-05) number of electron 674.0000009 magnetization -0.0247688 augmentation part 200.1766240 magnetization -0.0228693 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.276941 electrons x Angstroem Tr[quadrupol] -14408.426337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002244 eV added-field ion interaction -16.468466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11641E-01 rms(broyden)= 0.11641E-01 rms(prec ) = 0.13836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 8.2261 7.3827 2.5862 2.4445 2.4445 2.1884 1.6770 0.9399 0.9399 1.2790 1.1364 1.1364 0.8581 0.8022 0.8022 0.5768 0.5768 0.6262 0.6262 0.5667 0.5667 0.0963 0.0963 0.4604 0.3986 0.3585 0.3585 0.1670 0.1670 0.1773 0.1712 0.3162 0.3162 0.3017 0.2807 0.2807 0.2796 0.2671 0.2337 0.2362 0.2429 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18151593 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400592.13662862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23593509 PAW double counting = 61666.16604414 -60044.68746815 entropy T*S EENTRO = 0.00109533 eigenvalues EBANDS = -2476.68150815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74227657 eV energy without entropy = -417.74337190 energy(sigma->0) = -417.74264168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6999 total energy-change (2. order) : 0.2399492E-03 (-0.1943020E-05) number of electron 674.0000009 magnetization -0.0219172 augmentation part 200.1776106 magnetization -0.0187181 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.273490 electrons x Angstroem Tr[quadrupol] -14408.393509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002188 eV added-field ion interaction -16.263208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10925E-01 rms(broyden)= 0.10925E-01 rms(prec ) = 0.12913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 8.0983 8.0983 2.8544 2.4560 2.4560 2.2689 1.6749 1.3724 0.9332 0.9332 1.1132 1.1132 0.9787 0.8356 0.8356 0.6184 0.6184 0.6713 0.5986 0.5986 0.5388 0.1051 0.1051 0.4843 0.4356 0.3701 0.3701 0.1665 0.1665 0.1714 0.1770 0.3430 0.3203 0.2191 0.3033 0.2925 0.2925 0.2684 0.2764 0.2348 0.2463 0.2450 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.38682966 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400591.17360598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23671518 PAW double counting = 61666.29097042 -60044.81273743 entropy T*S EENTRO = 0.00109748 eigenvalues EBANDS = -2477.85004382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74203662 eV energy without entropy = -417.74313410 energy(sigma->0) = -417.74240245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6908 total energy-change (2. order) : 0.3233346E-03 (-0.2568379E-05) number of electron 674.0000009 magnetization -0.0179275 augmentation part 200.1786249 magnetization -0.0149389 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.268928 electrons x Angstroem Tr[quadrupol] -14408.267318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002116 eV added-field ion interaction -17.596703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99577E-02 rms(broyden)= 0.99575E-02 rms(prec ) = 0.11758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 8.4403 8.4403 3.6492 2.4238 2.3238 2.3238 1.6577 0.9570 0.9570 1.3660 1.1180 1.1180 1.0204 1.0204 0.7726 0.7726 0.6132 0.6132 0.6179 0.6179 0.5817 0.5817 0.1079 0.1079 0.4539 0.3745 0.3745 0.1666 0.1666 0.1713 0.1772 0.3485 0.3485 0.2189 0.3163 0.3032 0.2962 0.2749 0.2733 0.2688 0.2354 0.2472 0.2433 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.05340673 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400589.97589395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23789775 PAW double counting = 61666.54241432 -60045.06460115 entropy T*S EENTRO = 0.00110215 eigenvalues EBANDS = -2477.71477702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74171329 eV energy without entropy = -417.74281544 energy(sigma->0) = -417.74208067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7519 total energy-change (2. order) : 0.3439941E-03 (-0.4302800E-05) number of electron 674.0000009 magnetization -0.0145556 augmentation part 200.1799295 magnetization -0.0120028 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.262867 electrons x Angstroem Tr[quadrupol] -14408.166885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction -17.984380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87003E-02 rms(broyden)= 0.87000E-02 rms(prec ) = 0.10315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 6.7687 2.5808 2.3317 2.0226 1.6175 1.6175 1.6184 0.9841 0.9841 1.3231 1.1246 0.9469 0.8539 0.8539 0.6024 0.6024 0.7399 0.7399 0.0474 0.6137 0.5278 0.5278 0.4423 0.4423 0.3749 0.1651 0.1682 0.1727 0.3336 0.1922 0.3130 0.2985 0.2858 0.2858 0.2324 0.2735 0.2668 0.2527 0.2456 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.66582384 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400588.31493160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23944900 PAW double counting = 61666.92329864 -60045.44633378 entropy T*S EENTRO = 0.00109776 eigenvalues EBANDS = -2478.98851103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74136929 eV energy without entropy = -417.74246705 energy(sigma->0) = -417.74173521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12026 total energy-change (2. order) : 0.2242896E-02 (-0.6678452E-04) number of electron 674.0000009 magnetization -0.0075436 augmentation part 200.1856789 magnetization -0.0050675 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.237436 electrons x Angstroem Tr[quadrupol] -14407.773427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001649 eV added-field ion interaction -19.078218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49834E-02 rms(broyden)= 0.49779E-02 rms(prec ) = 0.55797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 6.9168 2.5563 2.2513 2.0363 2.0121 1.5762 1.4984 1.4984 0.9872 0.9872 1.1885 0.9782 0.5843 0.5843 0.8321 0.8321 0.7898 0.7349 0.6255 0.6255 0.0315 0.5351 0.4781 0.4434 0.3991 0.3755 0.1642 0.1668 0.1720 0.1896 0.3246 0.3053 0.2962 0.2962 0.2323 0.2422 0.2422 0.2742 0.2598 0.2598 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.57235796 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400581.23897442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24672314 PAW double counting = 61668.43049582 -60046.95648294 entropy T*S EENTRO = 0.00110080 eigenvalues EBANDS = -2484.97308463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73912640 eV energy without entropy = -417.74022720 energy(sigma->0) = -417.73949333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7635 total energy-change (2. order) :-0.4743136E-03 (-0.4941129E-05) number of electron 674.0000009 magnetization -0.0034864 augmentation part 200.1866322 magnetization -0.0017714 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.231317 electrons x Angstroem Tr[quadrupol] -14407.656506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -19.966810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32600E-02 rms(broyden)= 0.32585E-02 rms(prec ) = 0.36645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 7.0902 2.5789 2.4284 2.4284 2.0185 1.6187 1.4610 1.4610 0.9743 0.9743 1.2594 1.0915 0.8781 0.8336 0.8336 0.5878 0.5878 0.7324 0.7229 0.6186 0.0439 0.5491 0.5383 0.4423 0.4039 0.3748 0.1648 0.1668 0.1709 0.1899 0.3331 0.3221 0.3038 0.2957 0.2321 0.2730 0.2674 0.2674 0.2574 0.2425 0.2425 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.68385014 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400579.82054574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24804070 PAW double counting = 61668.69359829 -60047.22039748 entropy T*S EENTRO = 0.00109262 eigenvalues EBANDS = -2485.50397711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73960071 eV energy without entropy = -417.74069333 energy(sigma->0) = -417.73996492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7660 total energy-change (2. order) :-0.3620793E-03 (-0.4640593E-05) number of electron 674.0000009 magnetization -0.0020300 augmentation part 200.1877991 magnetization -0.0008200 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.224808 electrons x Angstroem Tr[quadrupol] -14407.570778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001479 eV added-field ion interaction -20.075779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17569E-02 rms(broyden)= 0.17554E-02 rms(prec ) = 0.20126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 7.0953 3.0853 2.5271 2.5271 1.9888 1.6332 1.5303 1.5303 0.9718 0.9718 1.2546 1.1253 0.9671 0.8399 0.8399 0.5889 0.5889 0.7430 0.7307 0.6333 0.6333 0.0485 0.5314 0.5002 0.4410 0.3875 0.3648 0.1648 0.1667 0.1708 0.1884 0.3345 0.2121 0.3149 0.3043 0.2957 0.2334 0.2731 0.2686 0.2658 0.2541 0.2443 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.57496782 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400578.21067097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24911249 PAW double counting = 61668.92188106 -60047.44903023 entropy T*S EENTRO = 0.00110439 eigenvalues EBANDS = -2487.00606523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73996279 eV energy without entropy = -417.74106717 energy(sigma->0) = -417.74033092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6950 total energy-change (2. order) :-0.1748269E-03 (-0.2079644E-05) number of electron 674.0000009 magnetization -0.0029584 augmentation part 200.1885793 magnetization -0.0020772 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.220414 electrons x Angstroem Tr[quadrupol] -14407.531599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction -19.683319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98536E-03 rms(broyden)= 0.98411E-03 rms(prec ) = 0.11562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 7.4373 3.3183 2.3727 2.3727 2.2112 2.2112 1.4982 1.4982 0.9562 0.9562 1.1943 1.1943 1.0424 0.5890 0.5890 0.8385 0.8385 0.8328 0.7263 0.0503 0.6381 0.6095 0.5505 0.5094 0.5094 0.4404 0.3817 0.3552 0.1647 0.1671 0.1706 0.1878 0.2044 0.3227 0.3135 0.3044 0.2949 0.2334 0.2708 0.2582 0.2582 0.2659 0.2434 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.96748520 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400577.04121918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24955036 PAW double counting = 61669.10796395 -60047.63551747 entropy T*S EENTRO = 0.00110674 eigenvalues EBANDS = -2488.56824508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74013762 eV energy without entropy = -417.74124435 energy(sigma->0) = -417.74050653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5524 total energy-change (2. order) :-0.1655926E-03 (-0.3552821E-06) number of electron 674.0000009 magnetization -0.0014371 augmentation part 200.1886488 magnetization -0.0007371 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220431 electrons x Angstroem Tr[quadrupol] -14408.118294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction -7.846581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10077E-02 rms(broyden)= 0.10073E-02 rms(prec ) = 0.12807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 7.0868 3.0941 2.7797 1.9567 1.9567 1.8192 1.3857 1.3857 1.1669 0.9588 0.9588 0.9310 0.9310 0.6158 0.6158 0.7525 0.7070 0.7070 0.6361 0.5890 0.0398 0.4952 0.4000 0.3869 0.1645 0.1693 0.3420 0.1910 0.2002 0.2095 0.3178 0.3014 0.3014 0.2367 0.2432 0.2902 0.2779 0.2556 0.2678 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.80422309 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400576.76402236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24879303 PAW double counting = 61669.14931753 -60047.67705258 entropy T*S EENTRO = 0.00109988 eigenvalues EBANDS = -2500.68139967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74030321 eV energy without entropy = -417.74140309 energy(sigma->0) = -417.74066983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6100 total energy-change (2. order) :-0.2535525E-04 (-0.8541583E-06) number of electron 674.0000009 magnetization -0.0008578 augmentation part 200.1892262 magnetization -0.0003726 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.217108 electrons x Angstroem Tr[quadrupol] -14408.314346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction -3.193908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67249E-03 rms(broyden)= 0.67156E-03 rms(prec ) = 0.86711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 7.3133 3.2999 2.7208 1.9326 1.9326 1.8233 1.3459 1.3459 1.1961 1.1961 0.9655 0.9655 0.9245 0.6405 0.6405 0.7396 0.7030 0.7030 0.0249 0.6392 0.5892 0.5017 0.4415 0.3952 0.3834 0.1647 0.1693 0.1897 0.1998 0.2076 0.3416 0.3198 0.2367 0.2433 0.3013 0.3013 0.2919 0.2780 0.2551 0.2655 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45693856 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.97079422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24917840 PAW double counting = 61669.29890081 -60047.82692958 entropy T*S EENTRO = 0.00110434 eigenvalues EBANDS = -2506.12746476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74032856 eV energy without entropy = -417.74143290 energy(sigma->0) = -417.74069668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4671 total energy-change (2. order) : 0.1059883E-04 (-0.2085027E-06) number of electron 674.0000009 magnetization -0.0009471 augmentation part 200.1892367 magnetization -0.0005671 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.216416 electrons x Angstroem Tr[quadrupol] -14408.437943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction -0.600911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74059E-03 rms(broyden)= 0.74015E-03 rms(prec ) = 0.10016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 7.5546 3.4796 2.5842 2.0899 1.9428 1.9428 1.4708 1.4245 1.4245 1.1624 0.9684 0.9684 0.9239 0.6432 0.6432 0.0199 0.7721 0.7048 0.7048 0.6219 0.5765 0.5765 0.4914 0.3984 0.3904 0.1646 0.1692 0.1901 0.1941 0.2075 0.2208 0.3413 0.3294 0.3038 0.3038 0.3050 0.2794 0.2448 0.2511 0.2524 0.2651 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04994374 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.83146642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24902918 PAW double counting = 61669.32011321 -60047.84796042 entropy T*S EENTRO = 0.00110672 eigenvalues EBANDS = -2508.85982186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74031796 eV energy without entropy = -417.74142469 energy(sigma->0) = -417.74068687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5045 total energy-change (2. order) :-0.1449817E-04 (-0.2480292E-06) number of electron 674.0000009 magnetization -0.0012099 augmentation part 200.1893113 magnetization -0.0008196 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.214780 electrons x Angstroem Tr[quadrupol] -14408.036116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction -8.286261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13928E-02 rms(broyden)= 0.13926E-02 rms(prec ) = 0.20253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 7.5754 3.5174 2.6854 2.1001 1.8984 1.8984 1.5155 1.5155 1.4778 1.1559 1.0344 1.0344 0.9171 0.8025 0.8025 0.0009 0.6109 0.6109 0.6789 0.6789 0.6782 0.5980 0.5018 0.4680 0.3902 0.1643 0.1691 0.3547 0.1849 0.1954 0.2096 0.2096 0.3418 0.3202 0.3069 0.3069 0.2961 0.2804 0.2439 0.2491 0.2649 0.2649 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36461467 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.60912193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24872537 PAW double counting = 61669.35615148 -60047.88389635 entropy T*S EENTRO = 0.00111181 eigenvalues EBANDS = -2501.39665539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74033246 eV energy without entropy = -417.74144427 energy(sigma->0) = -417.74070307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1672818E-04 (-0.4857928E-07) number of electron 674.0000009 magnetization -0.0008067 augmentation part 200.1893307 magnetization -0.0003983 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214325 electrons x Angstroem Tr[quadrupol] -14407.900808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction -10.826555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10773E-02 rms(broyden)= 0.10770E-02 rms(prec ) = 0.15662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 7.6349 3.6416 2.7022 2.2348 1.8532 1.8532 1.6329 1.6329 1.4213 1.2484 1.1730 1.0013 1.0013 0.8764 0.8764 0.0032 0.7351 0.6708 0.6708 0.5367 0.5367 0.6011 0.5746 0.5020 0.4145 0.3893 0.3599 0.1643 0.1691 0.1821 0.1953 0.2076 0.2076 0.3397 0.3224 0.3069 0.3069 0.2958 0.2775 0.2438 0.2483 0.2658 0.2637 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82432687 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.50395944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24865922 PAW double counting = 61669.37983550 -60047.90759608 entropy T*S EENTRO = 0.00110964 eigenvalues EBANDS = -2498.96146278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74034919 eV energy without entropy = -417.74145883 energy(sigma->0) = -417.74071907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4361 total energy-change (2. order) :-0.1876705E-04 (-0.1688841E-06) number of electron 674.0000009 magnetization -0.0009385 augmentation part 200.1894675 magnetization -0.0005847 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.213312 electrons x Angstroem Tr[quadrupol] -14407.821880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction -12.048251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22385E-03 rms(broyden)= 0.22228E-03 rms(prec ) = 0.30798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 7.0330 3.1502 2.2839 2.2839 2.0118 1.7274 1.5042 1.4354 1.4354 1.1711 1.1711 0.9109 0.8607 0.8607 0.8044 0.0065 0.7044 0.6812 0.6139 0.5901 0.4897 0.4584 0.4084 0.4084 0.3518 0.3518 0.1694 0.1820 0.2011 0.2086 0.2210 0.3159 0.3087 0.2965 0.2834 0.2834 0.2457 0.2542 0.2665 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60264314 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.18451654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24870777 PAW double counting = 61669.43020298 -60047.95793837 entropy T*S EENTRO = 0.00110424 eigenvalues EBANDS = -2498.05930906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74036796 eV energy without entropy = -417.74147220 energy(sigma->0) = -417.74073604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3427 total energy-change (2. order) :-0.3270232E-04 (-0.5554598E-07) number of electron 674.0000009 magnetization -0.0004194 augmentation part 200.1894422 magnetization -0.0000970 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.213155 electrons x Angstroem Tr[quadrupol] -14407.786726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction -12.675364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13016E-03 rms(broyden)= 0.12774E-03 rms(prec ) = 0.15625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 7.5307 3.1460 2.5283 2.5283 2.0434 1.7164 1.7164 1.3937 1.3937 1.2030 1.2030 0.9027 0.8706 0.8706 0.0053 0.8145 0.7140 0.7140 0.6236 0.5908 0.5152 0.5152 0.4261 0.4022 0.1696 0.1801 0.3787 0.3504 0.3504 0.1959 0.2088 0.2160 0.3130 0.3028 0.2989 0.2799 0.2799 0.2452 0.2654 0.2609 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.97553209 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.13561433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24847303 PAW double counting = 61669.42468163 -60047.95236809 entropy T*S EENTRO = 0.00110174 eigenvalues EBANDS = -2497.48094460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74040066 eV energy without entropy = -417.74150240 energy(sigma->0) = -417.74076791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3141 total energy-change (2. order) :-0.1237922E-04 (-0.3836798E-07) number of electron 674.0000009 magnetization -0.0001911 augmentation part 200.1894471 magnetization 0.0000195 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.212899 electrons x Angstroem Tr[quadrupol] -14407.784062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001326 eV added-field ion interaction -12.660138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16299E-03 rms(broyden)= 0.16112E-03 rms(prec ) = 0.21836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 7.5874 3.1028 3.1028 2.1433 2.1433 1.7529 1.7529 1.4311 1.4311 1.2101 1.2101 0.9603 0.8684 0.8684 0.8623 0.0027 0.7496 0.7325 0.6223 0.6223 0.5594 0.5594 0.4471 0.4262 0.3964 0.3640 0.3640 0.1697 0.1802 0.1888 0.2054 0.2090 0.3223 0.3106 0.2986 0.2870 0.2790 0.2454 0.2546 0.2546 0.2657 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99076178 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.07687990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24837596 PAW double counting = 61669.42386675 -60047.95143323 entropy T*S EENTRO = 0.00110261 eigenvalues EBANDS = -2497.55494488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74041304 eV energy without entropy = -417.74151565 energy(sigma->0) = -417.74078058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.6600632E-05 (-0.9359461E-08) number of electron 674.0000009 magnetization -0.0001911 augmentation part 200.1894471 magnetization 0.0000195 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.212800 electrons x Angstroem Tr[quadrupol] -14407.783659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001325 eV added-field ion interaction -12.654249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99665201 Ewald energy TEWEN = 350636.22810456 -Hartree energ DENC = -400575.06462708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24835843 PAW double counting = 61669.42653124 -60047.95412827 entropy T*S EENTRO = 0.00110293 eigenvalues EBANDS = -2497.57304678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74041964 eV energy without entropy = -417.74152257 energy(sigma->0) = -417.74078728 -------------------------------------------------------------------------------------------------------- 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 -73.7844 2 -73.7807 3 -73.7909 4 -73.7743 5 -73.7862 6 -73.7622 7 -73.7811 8 -73.7816 9 -73.7672 10 -73.7785 11 -73.7782 12 -73.7826 13 -73.7668 14 -73.7744 15 -73.7793 16 -73.7659 17 -74.2988 18 -74.2941 19 -74.3035 20 -74.2913 21 -74.2939 22 -74.2953 23 -74.2919 24 -74.2757 25 -74.3002 26 -74.3056 27 -74.2887 28 -74.2795 29 -74.3105 30 -74.3028 31 -74.2714 32 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64329 E6 (eV) : -19.8974 E8 (eV) : -17.7458 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386338.97566385522.42248************ -292.65607 132.64602 170.11719 Hartree396556.28602395905.49408************ -151.59380 107.65148 177.29434 E(xc) -2990.10473 -2990.75369 -3010.09486 -0.54807 0.09787 -0.12638 Local ************************800917.92603 420.13137 -234.26721 -347.82446 n-local 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0.741E+01 -.262E+01 0.257E-04 0.655E-04 -.140E-03 ----------------------------------------------------------------------------------------------- -.345E+02 0.528E+01 0.317E+01 -.270E-12 -.426E-12 0.180E-10 0.345E+02 -.528E+01 -.318E+01 -.395E-04 0.548E-04 0.796E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04998 6.38703 29.05085 0.000527 -0.000102 -0.012005 9.66535 8.78512 29.04804 0.000786 0.000645 -0.012833 8.28094 6.38753 0.00000 0.001956 0.000377 -0.015344 6.89380 8.78705 29.04559 0.000967 0.002520 -0.015911 12.43770 3.98453 0.00315 -0.001356 0.001726 -0.004120 11.05109 1.58601 29.04966 -0.000113 0.001980 -0.011709 9.66608 3.98497 29.04748 0.001736 -0.000008 -0.013322 2.73639 1.58708 0.00310 0.002745 -0.000184 0.002355 15.20845 8.78807 29.04815 -0.002869 0.002767 -0.023984 13.82150 6.38646 0.00043 -0.001024 -0.000688 -0.012559 12.43708 8.78632 29.04767 -0.000568 -0.000469 -0.015299 5.50848 6.38714 0.00065 -0.003330 0.001334 -0.022022 8.28117 1.58429 29.04936 0.000765 -0.002071 -0.014207 6.89412 3.98519 29.05206 -0.000058 -0.003056 -0.022263 5.50706 1.58413 0.00200 -0.001084 -0.000294 -0.005496 4.12077 3.98503 0.00066 -0.001719 -0.002190 0.000568 12.43676 7.18242 2.29182 0.000450 -0.000628 0.001233 11.05299 4.78408 2.29135 0.004560 0.000846 0.006229 9.66657 7.18398 2.29724 0.003160 0.000370 0.001479 13.82707 4.78088 2.30389 0.005439 0.000300 0.019282 11.05034 9.58450 2.29169 -0.000301 -0.002833 0.004356 4.12360 2.38848 2.30787 0.002053 0.003077 0.022041 8.28267 9.58637 2.28870 0.005097 -0.000073 0.005214 12.44897 2.38898 2.30416 0.006398 0.003654 0.011744 8.28078 4.78359 2.28939 0.002137 -0.001462 -0.011076 6.89573 7.18469 2.29089 -0.000278 0.005840 -0.013946 5.50660 4.78229 2.29474 -0.000954 0.000029 0.004696 15.20825 7.18091 2.28861 0.001287 -0.000895 -0.000332 9.66836 2.38429 2.29298 0.005748 -0.001598 -0.002349 13.82309 9.58675 2.29137 0.003106 0.001284 -0.000074 6.88885 2.38526 2.29241 -0.002198 0.001027 0.003401 16.59773 9.58891 2.28764 0.000806 0.006439 -0.007011 5.50008 3.18311 4.56370 -0.000033 0.010386 0.008054 4.12527 5.58030 4.55880 0.000738 0.005375 -0.000907 2.75493 3.18852 4.59357 0.002139 0.007378 0.018330 12.43484 5.57864 4.55185 0.006368 0.005846 0.008100 6.89690 0.78177 4.54995 -0.003937 0.007277 0.001335 11.05498 7.98089 4.54949 0.001422 0.000888 0.001164 4.12186 0.77513 4.55373 0.000029 0.003699 0.007556 13.82695 7.98550 4.54175 0.004877 0.000591 -0.003542 9.66655 5.57531 4.55416 0.007636 -0.002210 -0.009057 8.28504 3.17259 4.53814 -0.002686 0.004838 -0.003505 6.90162 5.58619 4.54035 -0.004030 0.004730 -0.014639 11.05832 3.17638 4.54834 0.009444 0.002584 0.005671 8.27872 7.98259 4.54917 0.003218 0.013828 -0.012460 1.35343 0.78385 4.54880 0.008515 0.010258 0.006124 5.50655 7.99138 4.53491 0.001231 0.009093 -0.014004 9.66932 0.78154 4.55262 0.004932 0.005334 -0.002196 6.90885 3.96911 6.78758 -0.016511 0.024169 -0.021196 5.51036 1.55617 6.84739 -0.001093 0.010455 0.003694 4.11212 3.99203 6.91286 -0.032418 -0.000651 0.012508 8.28658 1.56618 6.86008 -0.006429 0.013397 -0.010524 5.52226 6.40737 6.81639 0.003251 0.010258 -0.019954 15.21097 8.78058 6.85145 0.003904 0.012992 -0.011978 13.81041 6.39446 6.83405 -0.005237 0.021907 0.003993 12.43878 8.77472 6.84969 -0.001271 0.008105 0.000367 2.73431 1.56050 6.85558 -0.004312 0.009793 0.025731 12.42323 3.97564 6.85472 -0.011843 0.013080 0.019646 11.05309 1.57267 6.85287 0.003576 0.009652 0.006607 9.67708 3.97397 6.85367 -0.001070 0.005163 -0.022846 9.66711 8.77018 6.85118 0.004263 0.015499 0.006832 8.29447 6.38168 6.86311 -0.008826 0.008780 -0.030055 6.89906 8.77687 6.84839 -0.000724 0.012735 -0.010302 11.04924 6.37533 6.85346 0.010119 0.011966 0.004272 7.63716 3.51760 9.37541 0.099347 0.050095 -0.238352 7.57475 5.08925 9.16772 -0.159500 -0.419802 0.014805 5.33540 4.38398 9.33961 -0.101168 -0.113223 -0.053402 4.16329 5.40158 9.29968 -0.176637 0.038612 -0.085336 7.02911 4.28574 9.39592 0.264507 0.153821 -0.000024 4.34915 4.44441 9.22201 -0.021292 -0.176018 0.034925 8.72342 4.28788 11.63561 -0.318297 0.239929 0.266447 6.53693 5.52747 11.96260 0.429002 -0.169976 0.125409 7.29823 4.28696 11.94543 -0.025077 0.101704 0.135970 ----------------------------------------------------------------------------------- total drift: 0.000419 0.000063 -0.003315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3837143373 eV energy without entropy= -455.3848172714 energy(sigma->0) = -455.38408198 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.201 7.791 4 0.375 0.213 7.203 7.792 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.204 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.195 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.196 7.838 43 0.366 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.370 0.226 7.211 7.806 50 0.374 0.212 7.210 7.797 51 0.352 0.225 7.183 7.759 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.217 7.209 7.804 63 0.376 0.217 7.199 7.793 64 0.377 0.217 7.200 7.793 65 1.156 0.625 0.351 2.133 66 1.129 0.606 0.335 2.071 67 1.149 0.700 0.345 2.194 68 1.171 0.627 0.351 2.149 69 0.147 0.642 0.000 0.789 70 0.148 0.638 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.155 0.622 0.000 0.777 73 0.522 0.693 0.110 1.324 -------------------------------------------------- tot 29.42 21.40 462.32 513.14 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): 6320.463 User time (sec): 6024.439 System time (sec): 296.024 Elapsed time (sec): 6327.373 Maximum memory used (kb): 225368. Average memory used (kb): N/A Minor page faults: 148115 Major page faults: 0 Voluntary context switches: 3974