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 2024.09.24 21:05:09 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 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 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 28 2.80 32 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 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 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 19 2.77 44 2.77 24 2.77 25 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 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 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 38 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78 35 2.79 16 2.80 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77 39 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.78 28 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 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 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.78 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 35 2.77 37 2.77 23 2.77 21 2.77 33 2.77 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 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 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.55 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72 68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72 69 0.419 0.442 0.324- 65 0.98 66 0.99 70 0.159 0.460 0.318- 68 0.98 67 0.99 71 0.564 0.448 0.405- 72 0.305 0.578 0.415- 73 0.435 0.447 0.413- 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 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663976430 0.665109760 0.999915620 0.414199380 0.914892700 0.999806880 0.414181480 0.665167420 0.999862560 0.164028650 0.915192690 0.999654740 0.914190090 0.414965470 0.000237890 0.914083020 0.165171800 0.999895500 0.664277890 0.414913500 0.999782750 0.164131980 0.165211890 0.000318160 0.913864380 0.915216730 0.999653690 0.913944980 0.665014310 0.999983080 0.664101720 0.914965850 0.999767130 0.163967660 0.665130860 0.999812700 0.664309100 0.164824620 0.999846120 0.414184100 0.414842870 0.999801980 0.414097280 0.164864840 0.000168490 0.164023830 0.414860020 0.000237000 0.747662330 0.748015560 0.078821780 0.747821710 0.498217150 0.078868280 0.497769170 0.748131060 0.078920010 0.998075650 0.497993340 0.079394950 0.497597690 0.998076600 0.078869020 0.247612470 0.248683160 0.079642970 0.247830800 0.998419560 0.078765190 0.998448130 0.248837330 0.079395540 0.497799440 0.498045510 0.078518530 0.247595800 0.748427190 0.078499500 0.247603770 0.498109970 0.078826410 0.997631240 0.747984110 0.078575590 0.747909960 0.248276780 0.078806680 0.747457130 0.998426130 0.078762990 0.497094380 0.248363800 0.078831310 0.997523530 0.998878720 0.078556390 0.329980210 0.331871930 0.157156650 0.081174900 0.581417920 0.156941430 0.082131630 0.332296120 0.158397650 0.830992170 0.581184590 0.156819800 0.580998500 0.081623570 0.156625680 0.581370250 0.831299100 0.156625440 0.331127960 0.081007030 0.156938760 0.831125240 0.831934530 0.156258740 0.581633170 0.580750340 0.156558060 0.581850150 0.330617290 0.156034160 0.331257440 0.582210390 0.155867420 0.832177600 0.330869410 0.156605170 0.330732150 0.831931240 0.156355580 0.081128740 0.082106430 0.156679420 0.080275430 0.832795980 0.155821190 0.831294720 0.081722940 0.156639260 0.414614400 0.414515800 0.233391940 0.415319360 0.162659930 0.235844210 0.161434940 0.415698490 0.238088660 0.665067940 0.163840710 0.236003620 0.163769920 0.667846670 0.234341130 0.914261920 0.915200760 0.235703400 0.911955250 0.666901950 0.235377170 0.664458210 0.914553210 0.235837430 0.164728180 0.162980730 0.236454680 0.912470720 0.414764780 0.236343750 0.914610050 0.164313200 0.236043380 0.665440400 0.414330250 0.235574870 0.414791390 0.914153970 0.235958980 0.415197310 0.665531290 0.235552290 0.164683200 0.914845850 0.235607910 0.664195740 0.664692190 0.236004380 0.514296970 0.365090110 0.318134870 0.422076510 0.525922200 0.314159010 0.251212820 0.453801370 0.320965050 0.091219550 0.560298920 0.318559910 0.419280390 0.441832100 0.323775920 0.159151240 0.460118550 0.317920660 0.563619960 0.448275390 0.404502930 0.304676150 0.578183470 0.415237500 0.435386270 0.447097420 0.413273940 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 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 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 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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) 0.66397643 0.66510976 0.99991562 0.41419938 0.91489270 0.99980688 0.41418148 0.66516742 0.99986256 0.16402865 0.91519269 0.99965474 0.91419009 0.41496547 0.00023789 0.91408302 0.16517180 0.99989550 0.66427789 0.41491350 0.99978275 0.16413198 0.16521189 0.00031816 0.91386438 0.91521673 0.99965369 0.91394498 0.66501431 0.99998308 0.66410172 0.91496585 0.99976713 0.16396766 0.66513086 0.99981270 0.66430910 0.16482462 0.99984612 0.41418410 0.41484287 0.99980198 0.41409728 0.16486484 0.00016849 0.16402383 0.41486002 0.00023700 0.74766233 0.74801556 0.07882178 0.74782171 0.49821715 0.07886828 0.49776917 0.74813106 0.07892001 0.99807565 0.49799334 0.07939495 0.49759769 0.99807660 0.07886902 0.24761247 0.24868316 0.07964297 0.24783080 0.99841956 0.07876519 0.99844813 0.24883733 0.07939554 0.49779944 0.49804551 0.07851853 0.24759580 0.74842719 0.07849950 0.24760377 0.49810997 0.07882641 0.99763124 0.74798411 0.07857559 0.74790996 0.24827678 0.07880668 0.74745713 0.99842613 0.07876299 0.49709438 0.24836380 0.07883131 0.99752353 0.99887872 0.07855639 0.32998021 0.33187193 0.15715665 0.08117490 0.58141792 0.15694143 0.08213163 0.33229612 0.15839765 0.83099217 0.58118459 0.15681980 0.58099850 0.08162357 0.15662568 0.58137025 0.83129910 0.15662544 0.33112796 0.08100703 0.15693876 0.83112524 0.83193453 0.15625874 0.58163317 0.58075034 0.15655806 0.58185015 0.33061729 0.15603416 0.33125744 0.58221039 0.15586742 0.83217760 0.33086941 0.15660517 0.33073215 0.83193124 0.15635558 0.08112874 0.08210643 0.15667942 0.08027543 0.83279598 0.15582119 0.83129472 0.08172294 0.15663926 0.41461440 0.41451580 0.23339194 0.41531936 0.16265993 0.23584421 0.16143494 0.41569849 0.23808866 0.66506794 0.16384071 0.23600362 0.16376992 0.66784667 0.23434113 0.91426192 0.91520076 0.23570340 0.91195525 0.66690195 0.23537717 0.66445821 0.91455321 0.23583743 0.16472818 0.16298073 0.23645468 0.91247072 0.41476478 0.23634375 0.91461005 0.16431320 0.23604338 0.66544040 0.41433025 0.23557487 0.41479139 0.91415397 0.23595898 0.41519731 0.66553129 0.23555229 0.16468320 0.91484585 0.23560791 0.66419574 0.66469219 0.23600438 0.51429697 0.36509011 0.31813487 0.42207651 0.52592220 0.31415901 0.25121282 0.45380137 0.32096505 0.09121955 0.56029892 0.31855991 0.41928039 0.44183210 0.32377592 0.15915124 0.46011855 0.31792066 0.56361996 0.44827539 0.40450293 0.30467615 0.57818347 0.41523750 0.43538627 0.44709742 0.41327394 position of ions in cartesian coordinates (Angst): 11.04844262 6.38607587 29.04995917 9.66384869 8.78437597 29.04680001 8.27931069 6.38662949 29.04841765 6.89189388 8.78725634 29.04237997 12.43587407 3.98430625 0.00691128 11.04996833 1.58590312 29.04937463 9.66483448 3.98380726 29.04609897 2.73555861 1.58628805 0.00924331 15.20538067 8.78748716 29.04234947 13.81928974 6.38515940 29.05191904 12.43489637 8.78507833 29.04564518 5.50501250 6.38627846 29.04696909 8.27882536 1.58256966 29.04794003 6.89167818 3.98312910 29.04665765 5.50497497 1.58295584 0.00489504 4.11827143 3.98329377 0.00688542 12.43584393 7.18209896 2.28996272 11.05286603 4.78365033 2.29131365 9.66594380 7.18320794 2.29281654 13.82616568 4.78150141 2.30661469 11.04960316 9.58306925 2.29133515 4.12381722 2.38774052 2.31382027 8.28236388 9.58636220 2.28831864 12.44911151 2.38922079 2.30663183 8.27994272 4.78200232 2.28115257 6.89393832 7.18605124 2.28059971 5.50640575 4.78262123 2.29009723 15.20704982 7.18179700 2.28281030 9.66831257 2.38383865 2.28952403 13.82170731 9.58642528 2.28825473 6.88802778 2.38467418 2.29023959 16.59667732 9.59077084 2.28225250 5.49817286 3.18648057 4.56577953 4.12303900 5.58250558 4.55952687 2.75265199 3.19055344 4.60183357 12.43489441 5.58026526 4.55599322 6.89394825 0.78371172 4.55035357 11.05385844 7.98174894 4.55034659 4.12024088 0.77779198 4.55944930 13.82638944 7.98785005 4.53969308 9.66786895 5.57609579 4.54838904 8.28367459 3.17443409 4.53316849 6.90007205 5.59011451 4.52832429 11.06042753 3.17685483 4.54975770 8.27856320 7.98781846 4.54250651 1.35461907 0.78834791 4.55191484 5.50656831 7.99612129 4.52698119 9.66950819 0.78466582 4.55074810 6.89463577 3.97998873 6.78059847 5.50630124 1.56178531 6.85184283 4.09421668 3.99134437 6.91704951 8.28178429 1.57312261 6.85647407 5.51787513 6.41235441 6.80817473 15.20969963 8.78733382 6.84775196 13.80769384 6.40328365 6.83827419 12.43656129 8.78111635 6.85164585 2.72980030 1.56486548 6.86957845 12.41569907 3.98237932 6.86635567 11.05105186 1.57765924 6.85762920 9.67448989 3.97820716 6.84401785 9.66631713 8.77728303 6.85517717 8.29259019 6.39012321 6.84336185 6.89722812 8.78392614 6.84497774 11.04855931 6.38206656 6.85649615 7.72581760 3.50542614 9.24258487 7.59494322 5.04966138 9.12707656 5.30079643 4.35719058 9.32480842 4.11733091 5.37973073 9.25493331 7.09779367 4.24226719 9.40647097 4.31513790 4.41784521 9.23636156 8.73379006 4.30413268 11.75178522 6.58304493 5.55144989 12.06365035 7.30554599 4.29282235 12.00660420 -------------------------------------------------------------------------------------------------------- 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 4686 (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) : 0.4216332E+04 (-0.2538076E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.953475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151330 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400657.52683391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32217655 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00238047 eigenvalues EBANDS = 2462.22514193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.33178862 eV energy without entropy = 4216.33416908 energy(sigma->0) = 4216.33258210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4322627E+04 (-0.3927687E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.953475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151330 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400657.52683391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32217655 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00256859 eigenvalues EBANDS = -1860.40206961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.29561105 eV energy without entropy = -106.29304246 energy(sigma->0) = -106.29475485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3211511E+03 (-0.3002128E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.953475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151330 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400657.52683391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32217655 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01187499 eigenvalues EBANDS = -2181.56765693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44675479 eV energy without entropy = -427.45862978 energy(sigma->0) = -427.45071312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8446096E+01 (-0.8351823E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.953475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151330 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400657.52683391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32217655 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01292705 eigenvalues EBANDS = -2190.01480471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89285051 eV energy without entropy = -435.90577756 energy(sigma->0) = -435.89715953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2740686E+00 (-0.2733975E+00) number of electron 674.0000008 magnetization 69.8746003 augmentation part 188.3514491 magnetization 53.6297184 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.953475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99431E+01 rms(broyden)= 0.99427E+01 rms(prec ) = 0.10019E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151330 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400657.52683391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32217655 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01294715 eigenvalues EBANDS = -2190.28889343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.16691913 eV energy without entropy = -436.17986628 energy(sigma->0) = -436.17123485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4694826E+02 (-0.1096985E+02) number of electron 674.0000009 magnetization 67.0843371 augmentation part 199.4487864 magnetization 50.8875993 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.832260 electrons x Angstroem Tr[quadrupol] -14390.208402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020264 eV added-field ion interaction 41.998447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72056E+01 rms(broyden)= 0.72049E+01 rms(prec ) = 0.77174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.63039912 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -399798.36696619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82666626 PAW double counting = 52068.64312255 -50360.50041848 entropy T*S EENTRO = 0.01881666 eigenvalues EBANDS = -2959.29052474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21865731 eV energy without entropy = -389.23747397 energy(sigma->0) = -389.22492953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.4066136E+03 (-0.4274639E+02) number of electron 674.0000008 magnetization 65.5352640 augmentation part 181.3716494 magnetization 47.1622823 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.486182 electrons x Angstroem Tr[quadrupol] -14391.438805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.230798 eV added-field ion interaction -462.779789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14844E+02 rms(broyden)= 0.14843E+02 rms(prec ) = 0.19982E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 1.0680 0.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 889.64162925 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400667.84282686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.83080992 PAW double counting = 55984.80413764 -54309.65543972 entropy T*S EENTRO = -0.00239449 eigenvalues EBANDS = -1950.42838214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -795.83221888 eV energy without entropy = -795.82982439 energy(sigma->0) = -795.83142072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) : 0.2996636E+03 (-0.1149576E+02) number of electron 674.0000008 magnetization 62.7200607 augmentation part 196.0344525 magnetization 50.3975999 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.552422 electrons x Angstroem Tr[quadrupol] -14405.903779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.190596 eV added-field ion interaction 136.418673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90789E+01 rms(broyden)= 0.90786E+01 rms(prec ) = 0.10268E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 1.4007 0.3303 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.88029360 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400361.78095042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68332416 PAW double counting = 57899.99863250 -56249.12665283 entropy T*S EENTRO = -0.02401108 eigenvalues EBANDS = -2532.61947539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.16859194 eV energy without entropy = -496.14458086 energy(sigma->0) = -496.16058824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.8377351E+02 (-0.6679517E+01) number of electron 674.0000009 magnetization 60.2324636 augmentation part 200.5629909 magnetization 49.0528079 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.090391 electrons x Angstroem Tr[quadrupol] -14380.636092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -5.100810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55559E+01 rms(broyden)= 0.55556E+01 rms(prec ) = 0.73327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 1.7025 0.6300 0.3808 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55116723 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -399734.28921357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92889005 PAW double counting = 60629.63536114 -59008.34781686 entropy T*S EENTRO = -0.01326749 eigenvalues EBANDS = -2909.68044773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39507971 eV energy without entropy = -412.38181222 energy(sigma->0) = -412.39065721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.1875673E+02 (-0.4150214E+01) number of electron 674.0000009 magnetization 58.6040434 augmentation part 200.0314194 magnetization 43.6371652 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.279646 electrons x Angstroem Tr[quadrupol] -14406.772670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152035 eV added-field ion interaction -101.434782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44242E+01 rms(broyden)= 0.44238E+01 rms(prec ) = 0.63091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 1.8391 0.6376 0.4357 0.3867 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.06539970 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400359.70844997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19588574 PAW double counting = 61163.64348420 -59535.72379135 entropy T*S EENTRO = -0.02156407 eigenvalues EBANDS = -2177.90955795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63834619 eV energy without entropy = -393.61678212 energy(sigma->0) = -393.63115816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.7739770E+01 (-0.2302153E+01) number of electron 674.0000009 magnetization 56.8682986 augmentation part 199.4633000 magnetization 40.5875189 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.784335 electrons x Angstroem Tr[quadrupol] -14421.281014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017997 eV added-field ion interaction -27.879140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43439E+01 rms(broyden)= 0.43436E+01 rms(prec ) = 0.54596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 2.1190 0.7133 0.4199 0.4199 0.1251 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75507873 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400609.70263802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.72266253 PAW double counting = 61624.17200509 -59997.65350217 entropy T*S EENTRO = -0.01256568 eigenvalues EBANDS = -1993.99986393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.89857593 eV energy without entropy = -385.88601025 energy(sigma->0) = -385.89438737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.9760310E+01 (-0.7816640E+00) number of electron 674.0000009 magnetization 55.8306129 augmentation part 200.5144282 magnetization 39.6994046 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.063518 electrons x Angstroem Tr[quadrupol] -14412.451341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 2.447272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28465E+01 rms(broyden)= 0.28455E+01 rms(prec ) = 0.36099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6383 2.0665 0.5904 0.5904 0.4226 0.4226 0.1244 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09937069 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400400.97389523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68934852 PAW double counting = 62353.83798707 -60736.36973020 entropy T*S EENTRO = 0.01139654 eigenvalues EBANDS = -2212.25299111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13826621 eV energy without entropy = -376.14966275 energy(sigma->0) = -376.14206505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.6109766E+00 (-0.3240769E+00) number of electron 674.0000009 magnetization 55.1979318 augmentation part 200.8777905 magnetization 39.2283371 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.353061 electrons x Angstroem Tr[quadrupol] -14406.540778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003647 eV added-field ion interaction 10.442721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23368E+01 rms(broyden)= 0.23367E+01 rms(prec ) = 0.29912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 2.0781 0.5267 0.5267 0.5507 0.3830 0.3830 0.1246 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.09129045 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400273.89918550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55802272 PAW double counting = 62192.31199623 -60573.87244538 entropy T*S EENTRO = -0.00216414 eigenvalues EBANDS = -2346.53505151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.52728962 eV energy without entropy = -375.52512549 energy(sigma->0) = -375.52656824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1138183E+01 (-0.1282971E+00) number of electron 674.0000009 magnetization 53.7806885 augmentation part 200.9408223 magnetization 38.0104142 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.402992 electrons x Angstroem Tr[quadrupol] -14403.188544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004751 eV added-field ion interaction 11.919549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15266E+01 rms(broyden)= 0.15265E+01 rms(prec ) = 0.18123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.1180 0.7603 0.7603 0.5861 0.4208 0.4208 0.1245 0.2463 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.56701401 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400207.86531751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.96935038 PAW double counting = 62193.79203576 -60575.42050168 entropy T*S EENTRO = -0.01372114 eigenvalues EBANDS = -2411.23821430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.38910695 eV energy without entropy = -374.37538582 energy(sigma->0) = -374.38453324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.3355337E+01 (-0.1204725E+00) number of electron 674.0000009 magnetization 51.7547005 augmentation part 201.0900495 magnetization 35.9926261 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.530030 electrons x Angstroem Tr[quadrupol] -14397.366565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008219 eV added-field ion interaction 15.677059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12188E+01 rms(broyden)= 0.12187E+01 rms(prec ) = 0.13311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 2.0848 0.9313 0.9313 0.5415 0.5415 0.3642 0.3642 0.1245 0.2349 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32105710 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400095.35184383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67553685 PAW double counting = 62273.19996716 -60655.70952174 entropy T*S EENTRO = -0.00889289 eigenvalues EBANDS = -2526.69099425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74444408 eV energy without entropy = -377.73555119 energy(sigma->0) = -377.74147979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.5437710E+01 (-0.1205112E+00) number of electron 674.0000009 magnetization 48.8289232 augmentation part 201.0005138 magnetization 33.5081037 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.742080 electrons x Angstroem Tr[quadrupol] -14395.819128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016111 eV added-field ion interaction 44.089984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12765E+01 rms(broyden)= 0.12764E+01 rms(prec ) = 0.15060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.8403 1.1849 1.1849 0.6792 0.6792 0.3856 0.3856 0.1245 0.3238 0.2502 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.72608984 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400061.89577942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38197996 PAW double counting = 62244.62839423 -60625.77708671 entropy T*S EENTRO = -0.01148320 eigenvalues EBANDS = -2592.05451626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18215404 eV energy without entropy = -383.17067084 energy(sigma->0) = -383.17832630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.5591759E+01 (-0.2072749E+00) number of electron 674.0000009 magnetization 46.7055473 augmentation part 200.5536517 magnetization 31.9834292 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.830639 electrons x Angstroem Tr[quadrupol] -14396.856328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020185 eV added-field ion interaction 59.264880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92810E+00 rms(broyden)= 0.92807E+00 rms(prec ) = 0.99904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.8283 1.8283 0.9108 0.6891 0.6891 0.5668 0.3696 0.3696 0.1245 0.2524 0.2255 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.89691128 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400091.74080657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.86054132 PAW double counting = 62126.28760065 -60504.22785715 entropy T*S EENTRO = -0.00380075 eigenvalues EBANDS = -2582.66674933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77391304 eV energy without entropy = -388.77011229 energy(sigma->0) = -388.77264612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.3135520E+01 (-0.7411125E-01) number of electron 674.0000009 magnetization 44.6391070 augmentation part 200.4432367 magnetization 30.2897048 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.913829 electrons x Angstroem Tr[quadrupol] -14396.884060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024431 eV added-field ion interaction 70.653479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62926E+00 rms(broyden)= 0.62924E+00 rms(prec ) = 0.64894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.9208 1.9208 0.8787 0.6632 0.6632 0.7222 0.3937 0.3937 0.3771 0.1245 0.2472 0.2371 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.28126491 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400090.92096712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.59343946 PAW double counting = 62107.12006401 -60484.33483598 entropy T*S EENTRO = -0.01065546 eigenvalues EBANDS = -2596.45799045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.90943311 eV energy without entropy = -391.89877765 energy(sigma->0) = -391.90588129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10587 total energy-change (2. order) :-0.2732824E+01 (-0.4734849E-01) number of electron 674.0000009 magnetization 41.5281944 augmentation part 200.4740975 magnetization 27.8360858 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.974043 electrons x Angstroem Tr[quadrupol] -14395.794101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027756 eV added-field ion interaction 75.308926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65556E+00 rms(broyden)= 0.65555E+00 rms(prec ) = 0.72422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 2.1112 2.1112 0.8990 0.8990 0.7093 0.7093 0.6319 0.3889 0.3889 0.1245 0.3094 0.2482 0.2296 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.93338601 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400067.30419892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.61176659 PAW double counting = 62127.40109734 -60505.07740140 entropy T*S EENTRO = -0.01323987 eigenvalues EBANDS = -2625.01391464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.64225737 eV energy without entropy = -394.62901750 energy(sigma->0) = -394.63784408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11586 total energy-change (2. order) :-0.3259546E+01 (-0.9931992E-01) number of electron 674.0000009 magnetization 38.2974801 augmentation part 200.4978232 magnetization 25.7073872 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.007399 electrons x Angstroem Tr[quadrupol] -14394.740481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029690 eV added-field ion interaction 71.876491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76018E+00 rms(broyden)= 0.76017E+00 rms(prec ) = 0.88684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.3070 2.3070 1.0679 1.0679 0.6924 0.6924 0.6179 0.3828 0.3828 0.1245 0.3499 0.2962 0.2419 0.2245 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.49901768 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400051.47306333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.49122642 PAW double counting = 62110.10984907 -60488.03982122 entropy T*S EENTRO = -0.01386818 eigenvalues EBANDS = -2638.29539158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.90180363 eV energy without entropy = -397.88793544 energy(sigma->0) = -397.89718090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11861 total energy-change (2. order) :-0.2736259E+01 (-0.9777605E-01) number of electron 674.0000009 magnetization 34.7830785 augmentation part 200.4369710 magnetization 23.3554951 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.987422 electrons x Angstroem Tr[quadrupol] -14394.554363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028524 eV added-field ion interaction 61.612806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74347E+00 rms(broyden)= 0.74346E+00 rms(prec ) = 0.87734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 2.6161 2.5020 1.2317 1.2317 0.6661 0.6661 0.5900 0.5900 0.3823 0.3823 0.3340 0.1245 0.2414 0.2337 0.1857 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.23649832 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400057.14672549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.68992232 PAW double counting = 62063.99659055 -60441.79369371 entropy T*S EENTRO = -0.01516559 eigenvalues EBANDS = -2623.42573613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63806221 eV energy without entropy = -400.62289663 energy(sigma->0) = -400.63300702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12058 total energy-change (2. order) :-0.2967899E+01 (-0.1009437E+00) number of electron 674.0000009 magnetization 28.9386405 augmentation part 200.2997311 magnetization 18.8546290 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.868831 electrons x Angstroem Tr[quadrupol] -14395.649634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022084 eV added-field ion interaction 51.620770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66415E+00 rms(broyden)= 0.66414E+00 rms(prec ) = 0.78516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 3.9975 2.4222 1.3839 1.3839 0.6734 0.6734 0.6625 0.6625 0.3845 0.3845 0.4156 0.1245 0.2903 0.2487 0.2283 0.1859 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.25090212 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400084.18575889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.53686121 PAW double counting = 61980.70735255 -60357.98021326 entropy T*S EENTRO = -0.01833287 eigenvalues EBANDS = -2587.73701966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.60596129 eV energy without entropy = -403.58762842 energy(sigma->0) = -403.59985033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12957 total energy-change (2. order) :-0.4339025E+01 (-0.1980091E+00) number of electron 674.0000009 magnetization 26.2556604 augmentation part 200.0676941 magnetization 18.6623655 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.575265 electrons x Angstroem Tr[quadrupol] -14398.133143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009682 eV added-field ion interaction 30.746068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67256E+00 rms(broyden)= 0.67255E+00 rms(prec ) = 0.81194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8410 4.4209 2.4903 1.4177 1.4177 0.6780 0.6780 0.6487 0.6487 0.4720 0.3838 0.3838 0.1245 0.2828 0.2628 0.2234 0.2234 0.1855 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.38860271 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400137.68032683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29342638 PAW double counting = 61833.67066544 -60210.11536479 entropy T*S EENTRO = -0.02492210 eigenvalues EBANDS = -2515.29731450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.94498619 eV energy without entropy = -407.92006408 energy(sigma->0) = -407.93667882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.1507273E+01 (-0.4129068E-01) number of electron 674.0000009 magnetization 25.5310530 augmentation part 199.9783295 magnetization 19.1913643 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.467903 electrons x Angstroem Tr[quadrupol] -14400.366777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006405 eV added-field ion interaction 40.364462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60595E+00 rms(broyden)= 0.60595E+00 rms(prec ) = 0.71561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 4.3957 2.4766 1.4130 1.4130 0.6777 0.6777 0.6534 0.6534 0.4781 0.3840 0.3840 0.1245 0.2875 0.2664 0.2308 0.2308 0.1857 0.1947 0.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.01027313 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400166.86790586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06070394 PAW double counting = 61767.98415996 -60144.14405526 entropy T*S EENTRO = -0.02345499 eigenvalues EBANDS = -2496.29222784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45225940 eV energy without entropy = -409.42880441 energy(sigma->0) = -409.44444107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.4673839E+00 (-0.4740808E-02) number of electron 674.0000009 magnetization 25.3456157 augmentation part 199.9665458 magnetization 19.3473611 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.458630 electrons x Angstroem Tr[quadrupol] -14401.278031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006154 eV added-field ion interaction 47.774851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57227E+00 rms(broyden)= 0.57227E+00 rms(prec ) = 0.66350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 4.3880 2.4643 1.4070 1.4070 0.5152 0.6790 0.6790 0.6550 0.6550 0.5108 0.3840 0.3840 0.1245 0.2861 0.2861 0.2332 0.2332 0.2010 0.1840 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.42091432 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400174.74196204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62710498 PAW double counting = 61752.24007496 -60128.36861199 entropy T*S EENTRO = -0.02454054 eigenvalues EBANDS = -2495.89287048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91964327 eV energy without entropy = -409.89510274 energy(sigma->0) = -409.91146309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.1935698E+00 (-0.1273081E-02) number of electron 674.0000009 magnetization 25.5573264 augmentation part 199.9625139 magnetization 19.6599338 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.465034 electrons x Angstroem Tr[quadrupol] -14401.535811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006327 eV added-field ion interaction 52.604434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56616E+00 rms(broyden)= 0.56615E+00 rms(prec ) = 0.65240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 4.3705 2.4521 1.4018 1.4018 1.0084 0.6813 0.6813 0.6466 0.6466 0.5456 0.3838 0.3838 0.1245 0.2671 0.2671 0.2659 0.2659 0.2243 0.1853 0.1932 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.25032352 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400176.42351284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43845155 PAW double counting = 61748.81811315 -60124.94779196 entropy T*S EENTRO = -0.02459322 eigenvalues EBANDS = -2499.04445075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11321304 eV energy without entropy = -410.08861982 energy(sigma->0) = -410.10501530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) : 0.5170299E-01 (-0.2317621E-03) number of electron 674.0000009 magnetization 28.8393576 augmentation part 199.9631759 magnetization 22.8194673 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.484757 electrons x Angstroem Tr[quadrupol] -14401.617311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006875 eV added-field ion interaction 56.281749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54884E+00 rms(broyden)= 0.54884E+00 rms(prec ) = 0.62570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 4.3946 3.0010 2.3406 1.3375 1.3375 0.6851 0.6851 0.6526 0.6526 0.6481 0.6481 0.3823 0.3823 0.3704 0.1245 0.2986 0.2550 0.2439 0.2299 0.1857 0.1948 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.92709098 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400175.39713968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46951810 PAW double counting = 61752.68207398 -60128.81074960 entropy T*S EENTRO = -0.02553479 eigenvalues EBANDS = -2503.72701656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06151005 eV energy without entropy = -410.03597526 energy(sigma->0) = -410.05299845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15722 total energy-change (2. order) : 0.1005027E+01 (-0.2229406E-01) number of electron 674.0000009 magnetization 31.7928918 augmentation part 200.0230459 magnetization 23.8542578 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.568397 electrons x Angstroem Tr[quadrupol] -14399.343567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009452 eV added-field ion interaction 45.642006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54850E+00 rms(broyden)= 0.54849E+00 rms(prec ) = 0.63553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 5.1092 4.9480 2.3483 1.3411 1.3411 0.8082 0.8082 0.6826 0.6826 0.6333 0.6333 0.5062 0.3823 0.3823 0.1245 0.3226 0.3226 0.2495 0.2495 0.2287 0.1858 0.1940 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.28477057 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400152.21223445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48384698 PAW double counting = 61802.73071344 -60179.00767444 entropy T*S EENTRO = -0.02001825 eigenvalues EBANDS = -2516.13613490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05648354 eV energy without entropy = -409.03646529 energy(sigma->0) = -409.04981079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15985 total energy-change (2. order) : 0.3021768E+00 (-0.1449805E-01) number of electron 674.0000009 magnetization 35.7439595 augmentation part 200.0451934 magnetization 26.3982149 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.623040 electrons x Angstroem Tr[quadrupol] -14397.768504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011356 eV added-field ion interaction 38.876258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57512E+00 rms(broyden)= 0.57511E+00 rms(prec ) = 0.64384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 6.9062 4.9908 2.3832 1.3517 1.3517 0.8823 0.8823 0.6783 0.6783 0.6378 0.6378 0.5081 0.3823 0.3823 0.1245 0.3256 0.3256 0.2639 0.2496 0.2283 0.2209 0.1858 0.1939 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.51711810 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400137.81465714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10911185 PAW double counting = 61819.35188576 -60195.67714449 entropy T*S EENTRO = -0.00820842 eigenvalues EBANDS = -2524.05265989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75430672 eV energy without entropy = -408.74609831 energy(sigma->0) = -408.75157058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15758 total energy-change (2. order) : 0.7097000E+00 (-0.1358744E-01) number of electron 674.0000009 magnetization 27.5358065 augmentation part 200.0285984 magnetization 17.2158850 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.747113 electrons x Angstroem Tr[quadrupol] -14396.260390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016330 eV added-field ion interaction 39.930743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65412E+00 rms(broyden)= 0.65411E+00 rms(prec ) = 0.67516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 6.3745 2.1043 2.2985 1.4240 1.3832 1.3832 0.8621 0.8621 0.6805 0.6805 0.6333 0.5960 0.5960 0.3820 0.3820 0.1245 0.3283 0.3283 0.2662 0.2464 0.2287 0.2365 0.1858 0.1939 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.56663029 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400119.72527206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.11580595 PAW double counting = 61853.68326349 -60230.07238884 entropy T*S EENTRO = -0.00889795 eigenvalues EBANDS = -2543.42399508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.04460668 eV energy without entropy = -408.03570874 energy(sigma->0) = -408.04164070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17064 total energy-change (2. order) :-0.2874248E+01 (-0.6613468E-01) number of electron 674.0000009 magnetization 19.3589141 augmentation part 199.9951398 magnetization 11.4709555 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.461489 electrons x Angstroem Tr[quadrupol] -14400.799462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006231 eV added-field ion interaction 39.811149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55442E+00 rms(broyden)= 0.55441E+00 rms(prec ) = 0.60084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 9.1154 2.0106 2.0106 2.2337 1.4607 1.4607 0.9611 0.9611 0.6786 0.6786 0.6027 0.6027 0.6215 0.3824 0.3824 0.4081 0.1245 0.3441 0.3082 0.2475 0.2475 0.2286 0.1858 0.1937 0.2037 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.45713452 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400178.05505682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09320592 PAW double counting = 61764.23320083 -60140.52196758 entropy T*S EENTRO = -0.01624405 eigenvalues EBANDS = -2484.92937467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91885433 eV energy without entropy = -410.90261028 energy(sigma->0) = -410.91343965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17457 total energy-change (2. order) :-0.1882618E+01 (-0.1048036E+00) number of electron 674.0000009 magnetization 11.5589970 augmentation part 199.8947273 magnetization 7.5012959 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.078497 electrons x Angstroem Tr[quadrupol] -14405.547291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 7.708470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60613E+00 rms(broyden)= 0.60610E+00 rms(prec ) = 0.61648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 11.8862 2.2398 2.2398 2.1816 1.5492 1.5492 1.0517 1.0517 0.6792 0.6792 0.6147 0.6147 0.5318 0.5318 0.3825 0.3825 0.1245 0.3451 0.3098 0.2749 0.2459 0.2459 0.2290 0.1680 0.1939 0.1857 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.36050619 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400259.48962273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40520200 PAW double counting = 61683.52445897 -60059.91092938 entropy T*S EENTRO = -0.02186754 eigenvalues EBANDS = -2371.48946702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80147199 eV energy without entropy = -412.77960446 energy(sigma->0) = -412.79418281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17007 total energy-change (2. order) :-0.2116549E+01 (-0.4952009E-01) number of electron 674.0000009 magnetization 6.6718800 augmentation part 199.8214214 magnetization 4.9220632 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.355753 electrons x Angstroem Tr[quadrupol] -14410.338228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003703 eV added-field ion interaction -34.935407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52499E+00 rms(broyden)= 0.52496E+00 rms(prec ) = 0.57108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 13.4273 2.2644 2.2644 2.1582 1.5910 1.5910 1.0430 1.0430 0.6795 0.6795 0.6184 0.6184 0.4941 0.4941 0.3823 0.3823 0.1245 0.3320 0.3320 0.3308 0.2865 0.2472 0.2472 0.2285 0.1679 0.1943 0.1859 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.71310732 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400344.22933604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50099191 PAW double counting = 61630.12584100 -60006.61237434 entropy T*S EENTRO = 0.01306473 eigenvalues EBANDS = -2244.24956278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91802070 eV energy without entropy = -414.93108543 energy(sigma->0) = -414.92237561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15744 total energy-change (2. order) :-0.7626928E+00 (-0.1482306E-01) number of electron 674.0000009 magnetization 5.8307699 augmentation part 199.7769072 magnetization 4.7781941 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.611330 electrons x Angstroem Tr[quadrupol] -14412.868197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010934 eV added-field ion interaction -58.209428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41519E+00 rms(broyden)= 0.41514E+00 rms(prec ) = 0.48279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 13.8208 2.2757 2.2757 2.1603 1.5962 1.5962 1.0127 1.0127 0.6796 0.6796 0.6286 0.6286 0.5572 0.3848 0.3848 0.3842 0.3842 0.4265 0.1245 0.3373 0.3040 0.2509 0.2509 0.2294 0.2375 0.1938 0.1858 0.1680 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.43185477 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400383.45594176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79597689 PAW double counting = 61599.62665655 -59976.20916131 entropy T*S EENTRO = 0.01169675 eigenvalues EBANDS = -2181.70204289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68071347 eV energy without entropy = -415.69241023 energy(sigma->0) = -415.68461239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.1296771E+00 (-0.1361159E-02) number of electron 674.0000009 magnetization 5.9919575 augmentation part 199.8198766 magnetization 5.0811271 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.633407 electrons x Angstroem Tr[quadrupol] -14413.071371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011737 eV added-field ion interaction -60.311573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39091E+00 rms(broyden)= 0.39091E+00 rms(prec ) = 0.46387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 14.4010 2.3811 2.3811 2.0464 1.6428 1.6428 0.9671 0.9671 0.7501 0.7501 0.6722 0.6722 0.6369 0.6369 0.5395 0.5395 0.3825 0.3825 0.1245 0.3387 0.3238 0.3021 0.2463 0.2463 0.2286 0.2365 0.1680 0.1940 0.1858 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.32890652 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400380.38116454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62791187 PAW double counting = 61595.50073705 -59972.16265619 entropy T*S EENTRO = 0.00847245 eigenvalues EBANDS = -2182.55284523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81039057 eV energy without entropy = -415.81886302 energy(sigma->0) = -415.81321472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12649 total energy-change (2. order) :-0.1524808E+00 (-0.2174932E-02) number of electron 674.0000009 magnetization 5.5590601 augmentation part 199.8805524 magnetization 4.6897823 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.597114 electrons x Angstroem Tr[quadrupol] -14412.734200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010431 eV added-field ion interaction -56.855791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38581E+00 rms(broyden)= 0.38580E+00 rms(prec ) = 0.46225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 15.9324 2.4086 2.4086 1.8521 1.8521 1.6693 1.1057 1.1057 0.9246 0.9246 0.6783 0.6783 0.6168 0.6168 0.5431 0.5431 0.3823 0.3823 0.3515 0.3515 0.1245 0.3096 0.2640 0.2453 0.2453 0.2288 0.1680 0.1971 0.1937 0.1858 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.78599487 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400364.17392890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38886784 PAW double counting = 61627.87324896 -60004.89532289 entropy T*S EENTRO = 0.00904720 eigenvalues EBANDS = -2201.77102598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96287138 eV energy without entropy = -415.97191858 energy(sigma->0) = -415.96588711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13639 total energy-change (2. order) :-0.2300567E+00 (-0.3403567E-02) number of electron 674.0000009 magnetization 3.4309642 augmentation part 199.9346655 magnetization 2.6489828 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.590655 electrons x Angstroem Tr[quadrupol] -14412.698577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010206 eV added-field ion interaction -54.478477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31753E+00 rms(broyden)= 0.31753E+00 rms(prec ) = 0.38673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 18.6225 2.1283 2.1283 2.2171 2.2171 1.3895 1.3895 1.3674 0.9206 0.9206 0.6789 0.6789 0.6135 0.6135 0.5401 0.5401 0.5413 0.3822 0.3822 0.1245 0.3485 0.3175 0.2999 0.2480 0.2480 0.2288 0.2399 0.1940 0.1857 0.1850 0.1680 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.16353321 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400347.89678056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97834718 PAW double counting = 61682.86302913 -60060.52952420 entropy T*S EENTRO = 0.00771417 eigenvalues EBANDS = -2219.59949450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19292806 eV energy without entropy = -416.20064223 energy(sigma->0) = -416.19549945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13668 total energy-change (2. order) :-0.2847706E+00 (-0.3794217E-02) number of electron 674.0000009 magnetization 1.2888335 augmentation part 199.9989467 magnetization 0.8836901 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.648395 electrons x Angstroem Tr[quadrupol] -14413.212203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012300 eV added-field ion interaction -57.869536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24733E+00 rms(broyden)= 0.24733E+00 rms(prec ) = 0.31010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 20.8999 2.4573 2.4573 1.9313 1.9313 1.5079 1.5079 1.4452 0.9060 0.9060 0.6803 0.6803 0.6522 0.6522 0.6283 0.5637 0.5637 0.3823 0.3823 0.3637 0.1245 0.3246 0.3127 0.2951 0.2473 0.2473 0.2288 0.2357 0.1940 0.1857 0.1848 0.1680 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.77038067 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400338.69953398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47751274 PAW double counting = 61702.72327520 -60080.87542969 entropy T*S EENTRO = 0.00377864 eigenvalues EBANDS = -2224.69792975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47769864 eV energy without entropy = -416.48147729 energy(sigma->0) = -416.47895819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12799 total energy-change (2. order) :-0.1679894E+00 (-0.2254637E-02) number of electron 674.0000009 magnetization 1.1384426 augmentation part 200.0457279 magnetization 1.1691580 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.697660 electrons x Angstroem Tr[quadrupol] -14413.642573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014240 eV added-field ion interaction -58.103326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22488E+00 rms(broyden)= 0.22488E+00 rms(prec ) = 0.28617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 21.2218 2.4736 2.4736 1.9244 1.9244 1.5251 1.5251 1.5281 0.9133 0.9133 0.6811 0.6811 0.6738 0.6738 0.6143 0.5562 0.5562 0.3824 0.3824 0.1245 0.3650 0.3273 0.3273 0.3069 0.2817 0.2465 0.2465 0.2289 0.2359 0.1940 0.1858 0.1845 0.1680 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.53465101 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400327.77343381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14351718 PAW double counting = 61684.86328622 -60063.09258822 entropy T*S EENTRO = 0.00294236 eigenvalues EBANDS = -2235.14431028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64568803 eV energy without entropy = -416.64863039 energy(sigma->0) = -416.64666882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.7969289E-01 (-0.3844934E-03) number of electron 674.0000009 magnetization 1.2802563 augmentation part 200.0634156 magnetization 1.3456766 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.668446 electrons x Angstroem Tr[quadrupol] -14413.252264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013072 eV added-field ion interaction -53.675890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20550E+00 rms(broyden)= 0.20550E+00 rms(prec ) = 0.26250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 21.3467 2.5080 2.5080 1.9253 1.9253 1.5377 1.5377 1.5401 0.9197 0.9197 0.6823 0.6823 0.7314 0.7314 0.5460 0.5460 0.5691 0.4669 0.4669 0.3821 0.3821 0.3526 0.1245 0.3074 0.2962 0.2622 0.2462 0.2462 0.2288 0.2345 0.1940 0.1857 0.1847 0.1680 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.96325437 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400313.59047059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99214552 PAW double counting = 61684.66250435 -60062.90966484 entropy T*S EENTRO = 0.00255946 eigenvalues EBANDS = -2253.66595672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72538092 eV energy without entropy = -416.72794039 energy(sigma->0) = -416.72623408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.6484512E-01 (-0.2947499E-03) number of electron 674.0000009 magnetization 1.5455916 augmentation part 200.0773543 magnetization 1.5763690 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.625655 electrons x Angstroem Tr[quadrupol] -14412.700768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011452 eV added-field ion interaction -48.373065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18384E+00 rms(broyden)= 0.18384E+00 rms(prec ) = 0.23344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 21.5732 2.6219 2.6219 1.9324 1.9324 1.5243 1.5243 1.5234 1.0129 1.0129 0.9001 0.9001 0.6797 0.6797 0.6077 0.6077 0.5358 0.5358 0.5371 0.3822 0.3822 0.1245 0.3486 0.3103 0.3103 0.2836 0.2467 0.2467 0.2288 0.2372 0.1940 0.1680 0.1858 0.1875 0.1833 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.26769935 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400297.97912203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86438890 PAW double counting = 61688.62875068 -60066.90648099 entropy T*S EENTRO = 0.00293936 eigenvalues EBANDS = -2274.48864882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79022604 eV energy without entropy = -416.79316541 energy(sigma->0) = -416.79120583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.9394314E-01 (-0.6673869E-03) number of electron 674.0000009 magnetization 1.6426453 augmentation part 200.0992611 magnetization 1.6016579 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.544406 electrons x Angstroem Tr[quadrupol] -14412.043586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008671 eV added-field ion interaction -30.721027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14819E+00 rms(broyden)= 0.14819E+00 rms(prec ) = 0.18565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 21.8174 2.7101 2.7101 1.9443 1.9443 1.5175 1.3232 1.3232 1.3080 1.3080 0.9192 0.9192 0.6795 0.6795 0.6100 0.6100 0.5491 0.5491 0.5465 0.3823 0.3823 0.1245 0.3558 0.3162 0.3162 0.3020 0.2672 0.2459 0.2459 0.2289 0.2339 0.1940 0.1857 0.1846 0.1680 0.1727 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.92251922 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400270.19409566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66336852 PAW double counting = 61694.11452275 -60072.43538457 entropy T*S EENTRO = 0.00240470 eigenvalues EBANDS = -2319.77775165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88416918 eV energy without entropy = -416.88657388 energy(sigma->0) = -416.88497075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.1141630E+00 (-0.5975132E-03) number of electron 674.0000009 magnetization 1.6333566 augmentation part 200.1210897 magnetization 1.5394245 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.453756 electrons x Angstroem Tr[quadrupol] -14411.032221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006024 eV added-field ion interaction -21.544115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12292E+00 rms(broyden)= 0.12291E+00 rms(prec ) = 0.15557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 21.9648 2.7292 2.7292 1.9551 1.9551 1.7292 1.4359 1.4359 1.3444 1.3444 0.9005 0.9005 0.6799 0.6799 0.6234 0.6234 0.5886 0.5886 0.5164 0.5164 0.3823 0.3823 0.3548 0.3548 0.1245 0.3094 0.2942 0.2496 0.2463 0.2463 0.2288 0.2343 0.1940 0.1857 0.1847 0.1680 0.1727 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.10207835 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400242.46178849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44385638 PAW double counting = 61695.02160993 -60073.36325573 entropy T*S EENTRO = 0.00231147 eigenvalues EBANDS = -2356.56339158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99833214 eV energy without entropy = -417.00064362 energy(sigma->0) = -416.99910263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.1046466E+00 (-0.3545209E-03) number of electron 674.0000009 magnetization 1.8680430 augmentation part 200.1358776 magnetization 1.7276563 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.405004 electrons x Angstroem Tr[quadrupol] -14409.918357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004799 eV added-field ion interaction -22.854507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92026E-01 rms(broyden)= 0.92025E-01 rms(prec ) = 0.11101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 21.8991 2.9446 2.9446 1.9653 1.9653 2.0589 1.4820 1.4820 1.4621 1.4621 0.9369 0.9369 0.6802 0.6802 0.6577 0.6577 0.6037 0.6037 0.5566 0.5566 0.3823 0.3823 0.4209 0.1245 0.3415 0.3240 0.3017 0.2900 0.2465 0.2465 0.2475 0.2288 0.2318 0.1940 0.1857 0.1846 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.79291045 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400220.91156505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26036091 PAW double counting = 61692.39499963 -60070.73334693 entropy T*S EENTRO = 0.00224503 eigenvalues EBANDS = -2376.72883033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10297877 eV energy without entropy = -417.10522380 energy(sigma->0) = -417.10372711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13183 total energy-change (2. order) :-0.1847262E+00 (-0.1420261E-02) number of electron 674.0000009 magnetization 1.5086811 augmentation part 200.1638308 magnetization 1.2207987 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.239733 electrons x Angstroem Tr[quadrupol] -14407.491292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction -12.097658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62717E-01 rms(broyden)= 0.62712E-01 rms(prec ) = 0.68799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 21.9779 3.3660 3.3660 1.9740 1.9740 1.9071 1.9071 1.8838 1.3849 1.3849 0.9141 0.9141 0.6801 0.6801 0.7937 0.7937 0.6068 0.6068 0.5626 0.5626 0.5339 0.3823 0.3823 0.1245 0.3606 0.3322 0.3322 0.3060 0.2900 0.2469 0.2469 0.2448 0.2288 0.2323 0.1940 0.1857 0.1846 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.55287727 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400167.26689971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91831869 PAW double counting = 61697.72153661 -60076.09299284 entropy T*S EENTRO = 0.00216160 eigenvalues EBANDS = -2440.94295406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28770493 eV energy without entropy = -417.28986652 energy(sigma->0) = -417.28842546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12581 total energy-change (2. order) :-0.6998687E-01 (-0.8885068E-03) number of electron 674.0000009 magnetization 0.9017167 augmentation part 200.1826025 magnetization 0.6303528 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.125112 electrons x Angstroem Tr[quadrupol] -14405.853277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -4.073796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55018E-01 rms(broyden)= 0.55014E-01 rms(prec ) = 0.63007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 22.1394 3.4465 3.4465 2.3314 2.3314 1.9753 1.9753 1.5564 1.4167 1.4167 0.8876 0.8876 0.8857 0.8857 0.6801 0.6801 0.6126 0.6126 0.5982 0.5621 0.5621 0.3823 0.3823 0.4273 0.1245 0.3465 0.3286 0.3286 0.3015 0.2879 0.2470 0.2470 0.2439 0.2288 0.2323 0.1940 0.1857 0.1847 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57796262 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400128.43723433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74189741 PAW double counting = 61708.89082497 -60087.34899352 entropy T*S EENTRO = 0.00176043 eigenvalues EBANDS = -2487.60415689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35769179 eV energy without entropy = -417.35945222 energy(sigma->0) = -417.35827860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.6953956E-01 (-0.5358494E-03) number of electron 674.0000009 magnetization 0.6686295 augmentation part 200.1937533 magnetization 0.5199293 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.095940 electrons x Angstroem Tr[quadrupol] -14405.197824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction -2.551436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45780E-01 rms(broyden)= 0.45779E-01 rms(prec ) = 0.56628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 22.2169 5.4357 2.5357 2.5357 2.3179 1.9752 1.9752 1.4606 1.4606 1.2884 1.0399 1.0399 0.8892 0.8892 0.6801 0.6801 0.7207 0.6076 0.6076 0.5640 0.5640 0.5235 0.3823 0.3823 0.1245 0.3726 0.3409 0.3409 0.3039 0.2987 0.2793 0.2469 0.2469 0.2443 0.2288 0.2322 0.1940 0.1857 0.1846 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10051139 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400112.17045834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62617356 PAW double counting = 61715.44017458 -60093.97197376 entropy T*S EENTRO = 0.00129468 eigenvalues EBANDS = -2505.27320098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42723135 eV energy without entropy = -417.42852603 energy(sigma->0) = -417.42766291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) :-0.7479040E-01 (-0.5915882E-03) number of electron 674.0000009 magnetization 0.6277752 augmentation part 200.2078542 magnetization 0.5373619 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.064363 electrons x Angstroem Tr[quadrupol] -14404.358130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -1.711682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31683E-01 rms(broyden)= 0.31681E-01 rms(prec ) = 0.36203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 22.2968 6.9745 2.5527 2.5527 1.9751 1.9751 2.1004 1.5092 1.5092 1.3154 1.3154 0.9118 0.9118 0.8988 0.8988 0.6801 0.6801 0.6076 0.6076 0.5600 0.5600 0.5578 0.4827 0.3823 0.3823 0.1245 0.3571 0.3347 0.3347 0.3060 0.2907 0.2694 0.2470 0.2470 0.2440 0.2288 0.2322 0.1940 0.1857 0.1847 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94041313 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400094.48938735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51877253 PAW double counting = 61721.46325015 -60100.05835386 entropy T*S EENTRO = 0.00104808 eigenvalues EBANDS = -2523.69801194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50202175 eV energy without entropy = -417.50306983 energy(sigma->0) = -417.50237111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.7350061E-01 (-0.6476029E-03) number of electron 674.0000009 magnetization 0.3929685 augmentation part 200.2179934 magnetization 0.3056396 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.016226 electrons x Angstroem Tr[quadrupol] -14403.218793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.431516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32148E-01 rms(broyden)= 0.32146E-01 rms(prec ) = 0.33807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 22.5861 8.1389 2.6035 2.6035 1.9735 1.9735 2.0088 1.5175 1.5175 1.4123 1.4123 1.0512 1.0512 0.8940 0.8940 0.6801 0.6801 0.6088 0.6088 0.5699 0.5699 0.5681 0.5681 0.3823 0.3823 0.3918 0.1245 0.3428 0.3428 0.3188 0.3052 0.2896 0.2620 0.2469 0.2469 0.2438 0.2288 0.2322 0.1940 0.1857 0.1847 0.1680 0.1726 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22069333 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400072.41295059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42034886 PAW double counting = 61726.96015500 -60105.58676267 entropy T*S EENTRO = 0.00115574 eigenvalues EBANDS = -2546.99840955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57552236 eV energy without entropy = -417.57667810 energy(sigma->0) = -417.57590761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.6139121E-01 (-0.4463633E-03) number of electron 674.0000009 magnetization -0.0005949 augmentation part 200.2181112 magnetization -0.0532257 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.018560 electrons x Angstroem Tr[quadrupol] -14402.531270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.213468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27137E-01 rms(broyden)= 0.27136E-01 rms(prec ) = 0.31288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 23.0792 6.3933 2.9027 1.9241 1.9241 2.2301 1.7274 1.7274 1.2765 1.2765 0.8760 0.8760 0.8774 0.6296 0.6296 0.6566 0.5760 0.5760 0.5370 0.5370 0.4447 0.3731 0.3731 0.1293 0.3251 0.3074 0.3074 0.2936 0.2936 0.1616 0.1656 0.1726 0.1843 0.1878 0.1931 0.2576 0.2323 0.2323 0.2474 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86567449 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400061.92354026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36430602 PAW double counting = 61727.84500648 -60106.45707255 entropy T*S EENTRO = 0.00102989 eigenvalues EBANDS = -2559.15256517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63691357 eV energy without entropy = -417.63794346 energy(sigma->0) = -417.63725687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12015 total energy-change (2. order) :-0.1866318E-01 (-0.4449960E-03) number of electron 674.0000009 magnetization 0.0229133 augmentation part 200.2005884 magnetization 0.0557986 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.042824 electrons x Angstroem Tr[quadrupol] -14403.159414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -2.161017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23074E-01 rms(broyden)= 0.23071E-01 rms(prec ) = 0.28741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 22.8950 8.3637 2.9035 1.9378 1.9378 2.0246 1.9166 1.9166 1.2654 1.2654 0.8754 0.8754 0.9110 0.6397 0.6397 0.6830 0.6217 0.6217 0.5770 0.5770 0.4276 0.3853 0.3853 0.1291 0.3396 0.3188 0.3072 0.3072 0.1617 0.1656 0.1726 0.1843 0.1878 0.1931 0.2931 0.2765 0.2323 0.2323 0.2479 0.2479 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49114620 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400077.94251150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40430011 PAW double counting = 61720.80244470 -60099.34545675 entropy T*S EENTRO = 0.00132969 eigenvalues EBANDS = -2539.88707671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65557675 eV energy without entropy = -417.65690645 energy(sigma->0) = -417.65601998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.4536355E-01 (-0.1750907E-03) number of electron 674.0000009 magnetization -0.0048467 augmentation part 200.1939943 magnetization 0.0185066 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.035807 electrons x Angstroem Tr[quadrupol] -14402.706965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.768439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13234E-01 rms(broyden)= 0.13233E-01 rms(prec ) = 0.14315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 22.9036 9.4860 2.8826 1.9042 1.9042 1.9399 1.9399 1.9798 1.3547 1.3547 0.8627 0.8627 0.8593 0.8593 0.6299 0.6299 0.6459 0.6459 0.5790 0.5790 0.4732 0.4732 0.3939 0.3493 0.3493 0.1530 0.1530 0.1656 0.1726 0.1842 0.1884 0.1927 0.3108 0.2983 0.2983 0.2818 0.2785 0.2540 0.2320 0.2320 0.2431 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88373985 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400072.34346230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36392528 PAW double counting = 61722.27990042 -60100.79596671 entropy T*S EENTRO = 0.00108149 eigenvalues EBANDS = -2544.91040586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70094030 eV energy without entropy = -417.70202179 energy(sigma->0) = -417.70130080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.2634402E-01 (-0.5158546E-04) number of electron 674.0000009 magnetization -0.0490293 augmentation part 200.1916124 magnetization -0.0264670 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.042526 electrons x Angstroem Tr[quadrupol] -14402.570561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -3.795438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14264E-01 rms(broyden)= 0.14264E-01 rms(prec ) = 0.18436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 22.9446 9.9777 2.8830 1.8867 1.8867 2.0008 2.0008 1.8885 1.4517 1.4517 0.8659 0.8659 0.9183 0.9183 0.6126 0.6126 0.6096 0.6096 0.6211 0.6211 0.5087 0.5087 0.4642 0.3647 0.3647 0.1562 0.1562 0.1656 0.1727 0.1842 0.1883 0.1929 0.3320 0.3107 0.2975 0.2975 0.2900 0.2710 0.2320 0.2320 0.2508 0.2433 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85672536 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400070.84380579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33523113 PAW double counting = 61722.05511513 -60100.56102543 entropy T*S EENTRO = 0.00104919 eigenvalues EBANDS = -2545.39082143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72728433 eV energy without entropy = -417.72833352 energy(sigma->0) = -417.72763406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.2096760E-01 (-0.2023598E-04) number of electron 674.0000009 magnetization -0.0373072 augmentation part 200.1918724 magnetization -0.0108189 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.049481 electrons x Angstroem Tr[quadrupol] -14402.537190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -4.711490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14095E-01 rms(broyden)= 0.14095E-01 rms(prec ) = 0.18749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 22.8764 10.5117 2.9306 1.8830 1.8830 2.1651 2.1651 1.6033 1.4518 1.4518 1.0841 1.0841 0.8693 0.8693 0.8611 0.6054 0.6054 0.6110 0.6110 0.6355 0.5577 0.5577 0.4767 0.1528 0.1528 0.3822 0.3706 0.3593 0.1655 0.1726 0.1842 0.1885 0.1924 0.3154 0.3154 0.2972 0.2972 0.2893 0.2708 0.2324 0.2324 0.2488 0.2426 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94065512 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400070.83200128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31211741 PAW double counting = 61720.79372501 -60099.29446042 entropy T*S EENTRO = 0.00109704 eigenvalues EBANDS = -2544.48963233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74825193 eV energy without entropy = -417.74934897 energy(sigma->0) = -417.74861761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.3614719E-01 (-0.3962631E-04) number of electron 674.0000009 magnetization -0.0142421 augmentation part 200.1924749 magnetization 0.0069160 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.056907 electrons x Angstroem Tr[quadrupol] -14402.517703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -5.588306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10491E-01 rms(broyden)= 0.10491E-01 rms(prec ) = 0.13755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 20.3749 8.5821 2.5625 1.8140 1.8140 2.1654 2.1654 1.5853 1.5853 1.0728 1.0728 0.8186 0.6221 0.6221 0.6818 0.6818 0.6554 0.6554 0.5975 0.5975 0.4903 0.0846 0.3913 0.3836 0.3603 0.1653 0.1728 0.1762 0.1847 0.1939 0.2105 0.3196 0.3087 0.2984 0.2894 0.2708 0.2584 0.2321 0.2445 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06381597 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400071.61276258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27877730 PAW double counting = 61719.85652933 -60098.35868580 entropy T*S EENTRO = 0.00115594 eigenvalues EBANDS = -2542.83347681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78439912 eV energy without entropy = -417.78555506 energy(sigma->0) = -417.78478443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.2362791E-01 (-0.3202026E-04) number of electron 674.0000009 magnetization -0.0446898 augmentation part 200.1900910 magnetization -0.0314099 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.068023 electrons x Angstroem Tr[quadrupol] -14402.590123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -6.679904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10662E-01 rms(broyden)= 0.10661E-01 rms(prec ) = 0.13760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 20.3805 9.2657 2.4968 2.4968 1.8261 1.8261 2.1184 1.6107 1.6107 1.1262 1.1262 0.7992 0.6274 0.6274 0.6775 0.6775 0.6723 0.6723 0.6031 0.6031 0.4889 0.0849 0.4024 0.3835 0.3560 0.3515 0.1653 0.1728 0.1759 0.1848 0.1933 0.2077 0.3185 0.2977 0.2977 0.2841 0.2321 0.2702 0.2585 0.2446 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97217722 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400074.39907993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26421731 PAW double counting = 61719.82323928 -60098.32702273 entropy T*S EENTRO = 0.00113538 eigenvalues EBANDS = -2538.96294107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80802703 eV energy without entropy = -417.80916241 energy(sigma->0) = -417.80840549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.2496661E-01 (-0.1920696E-04) number of electron 674.0000009 magnetization -0.0240205 augmentation part 200.1902225 magnetization -0.0079604 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.078956 electrons x Angstroem Tr[quadrupol] -14402.738442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -5.868997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69844E-02 rms(broyden)= 0.69840E-02 rms(prec ) = 0.91822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 20.3632 9.5864 2.6537 2.6537 1.8317 1.8317 2.1364 1.6493 1.6493 1.1863 1.1863 0.6909 0.6909 0.7792 0.7792 0.6745 0.6745 0.6135 0.6135 0.6179 0.5127 0.5127 0.0845 0.3987 0.3768 0.3676 0.1653 0.1727 0.1756 0.2005 0.1933 0.1847 0.3194 0.3194 0.2982 0.2947 0.2322 0.2713 0.2642 0.2566 0.2431 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78303700 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400075.86418764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23957118 PAW double counting = 61719.29720470 -60097.80690504 entropy T*S EENTRO = 0.00113668 eigenvalues EBANDS = -2538.30309804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83299364 eV energy without entropy = -417.83413032 energy(sigma->0) = -417.83337253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.1552297E-01 (-0.2190129E-04) number of electron 674.0000009 magnetization 0.0133451 augmentation part 200.1904458 magnetization 0.0237013 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.093178 electrons x Angstroem Tr[quadrupol] -14402.868288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -6.648123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40643E-02 rms(broyden)= 0.40637E-02 rms(prec ) = 0.49829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 20.4324 10.8881 2.8114 2.8114 1.7779 1.7779 2.1813 1.6288 1.6288 1.3194 1.2034 1.2034 0.7190 0.7190 0.7559 0.6082 0.6082 0.6714 0.6714 0.6236 0.6236 0.5931 0.0833 0.4228 0.3954 0.3716 0.3670 0.1652 0.1728 0.1747 0.1845 0.1923 0.1970 0.3174 0.3174 0.3003 0.2924 0.2708 0.2322 0.2576 0.2526 0.2428 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00383942 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400078.60717553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22770469 PAW double counting = 61717.96688939 -60096.47853077 entropy T*S EENTRO = 0.00116410 eigenvalues EBANDS = -2534.78265543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84851661 eV energy without entropy = -417.84968071 energy(sigma->0) = -417.84890464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.6708620E-02 (-0.1666323E-04) number of electron 674.0000009 magnetization 0.0201996 augmentation part 200.1906517 magnetization 0.0218818 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.099978 electrons x Angstroem Tr[quadrupol] -14402.893048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -8.028195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41861E-02 rms(broyden)= 0.41856E-02 rms(prec ) = 0.50151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 20.6432 11.3329 2.9462 2.7316 1.7723 1.7723 2.2252 1.5797 1.5797 1.3873 1.2968 1.2968 0.7236 0.7236 0.7206 0.7026 0.7026 0.6174 0.6174 0.6213 0.6213 0.0717 0.5022 0.5022 0.4023 0.3883 0.3586 0.3586 0.1652 0.1722 0.1742 0.1965 0.1919 0.1846 0.3174 0.3174 0.3004 0.2927 0.2709 0.2321 0.2560 0.2526 0.2445 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62372938 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400080.19111057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22385816 PAW double counting = 61716.55733240 -60095.06329272 entropy T*S EENTRO = 0.00121643 eigenvalues EBANDS = -2531.82720582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85522523 eV energy without entropy = -417.85644166 energy(sigma->0) = -417.85563071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7430 total energy-change (2. order) :-0.8492489E-03 (-0.2391385E-05) number of electron 674.0000009 magnetization 0.0336640 augmentation part 200.1905397 magnetization 0.0331807 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.101276 electrons x Angstroem Tr[quadrupol] -14402.894094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction -8.434567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36691E-02 rms(broyden)= 0.36690E-02 rms(prec ) = 0.45721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 12.7202 11.5459 2.6277 2.6277 1.5442 1.5442 2.0009 2.0009 1.3084 1.1570 1.1570 0.6575 0.6575 0.7584 0.7071 0.7071 0.5949 0.5949 0.6319 0.0574 0.4817 0.4288 0.3885 0.3573 0.3573 0.1650 0.1721 0.1739 0.1939 0.1845 0.3182 0.2967 0.2967 0.2922 0.2724 0.2276 0.2362 0.2547 0.2497 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.21734923 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400080.52731944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22401498 PAW double counting = 61716.31259064 -60094.81596234 entropy T*S EENTRO = 0.00119885 eigenvalues EBANDS = -2531.08819391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85607448 eV energy without entropy = -417.85727333 energy(sigma->0) = -417.85647410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.3547811E-03 (-0.1119764E-05) number of electron 674.0000009 magnetization 0.0170737 augmentation part 200.1902081 magnetization 0.0123134 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.102684 electrons x Angstroem Tr[quadrupol] -14402.897757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction -8.858198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21557E-02 rms(broyden)= 0.21554E-02 rms(prec ) = 0.25412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 12.4066 12.4066 3.0166 2.6161 1.5544 1.5544 1.9995 1.9995 1.6051 1.1417 1.1417 0.6731 0.6731 0.7915 0.7915 0.7629 0.6138 0.6138 0.6137 0.6137 0.0679 0.4959 0.4170 0.3859 0.3585 0.3554 0.1651 0.1716 0.1728 0.1938 0.1844 0.3174 0.3036 0.2922 0.2726 0.2295 0.2340 0.2552 0.2502 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79370987 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400080.92239553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22464959 PAW double counting = 61716.24261282 -60094.74376637 entropy T*S EENTRO = 0.00119438 eigenvalues EBANDS = -2530.27268152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85642926 eV energy without entropy = -417.85762364 energy(sigma->0) = -417.85682739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7260 total energy-change (2. order) :-0.1425500E-02 (-0.2378962E-05) number of electron 674.0000009 magnetization 0.0077562 augmentation part 200.1905727 magnetization 0.0051207 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.106224 electrons x Angstroem Tr[quadrupol] -14402.907359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -9.480494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10520E-02 rms(broyden)= 0.10515E-02 rms(prec ) = 0.11715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 12.8824 12.8824 3.1092 2.6023 1.6149 1.6149 2.1350 1.8477 1.8477 1.1844 1.1844 0.6815 0.6815 0.7833 0.7833 0.6821 0.6821 0.7467 0.6040 0.6040 0.5382 0.0722 0.4558 0.4089 0.3787 0.3619 0.3543 0.1650 0.1714 0.1727 0.1934 0.1846 0.3163 0.3054 0.2921 0.2726 0.2261 0.2362 0.2548 0.2505 0.2431 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17139236 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400081.43095488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22225234 PAW double counting = 61715.92731800 -60094.42802685 entropy T*S EENTRO = 0.00119474 eigenvalues EBANDS = -2529.14127798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85785476 eV energy without entropy = -417.85904950 energy(sigma->0) = -417.85825301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6958 total energy-change (2. order) :-0.8327565E-03 (-0.1590317E-05) number of electron 674.0000009 magnetization 0.0020719 augmentation part 200.1907545 magnetization 0.0009302 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.108422 electrons x Angstroem Tr[quadrupol] -14402.923105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction -9.676694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95144E-03 rms(broyden)= 0.95097E-03 rms(prec ) = 0.11825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 14.1412 12.5248 3.1182 2.6431 2.1982 1.5654 1.5654 1.7685 1.7685 1.3111 1.3111 0.8643 0.8643 0.7089 0.7089 0.7694 0.7694 0.6969 0.5991 0.5991 0.6122 0.4957 0.0745 0.4119 0.3849 0.3570 0.3570 0.1649 0.1708 0.1726 0.1935 0.1846 0.3217 0.3217 0.3004 0.2923 0.2261 0.2716 0.2363 0.2425 0.2530 0.2505 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97517916 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400081.75355160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22106253 PAW double counting = 61715.90643154 -60094.40720737 entropy T*S EENTRO = 0.00120238 eigenvalues EBANDS = -2528.62205166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85868752 eV energy without entropy = -417.85988989 energy(sigma->0) = -417.85908831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5970 total energy-change (2. order) :-0.5569351E-03 (-0.8920789E-06) number of electron 674.0000009 magnetization -0.0049136 augmentation part 200.1905520 magnetization -0.0049731 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.110049 electrons x Angstroem Tr[quadrupol] -14402.920299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -10.150244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77642E-03 rms(broyden)= 0.77591E-03 rms(prec ) = 0.10484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 15.3575 12.1612 3.5118 2.5825 2.2247 1.9440 1.9440 1.4965 1.4965 1.5130 1.1356 1.1356 0.6940 0.6940 0.8180 0.7607 0.7607 0.7361 0.5912 0.5912 0.6149 0.5573 0.5048 0.0739 0.4080 0.3708 0.3708 0.3457 0.1649 0.1713 0.1726 0.1916 0.1845 0.3183 0.3044 0.2918 0.2918 0.2249 0.2713 0.2356 0.2527 0.2425 0.2503 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.50161797 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400082.09527468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22099162 PAW double counting = 61716.19623100 -60094.69788780 entropy T*S EENTRO = 0.00120220 eigenvalues EBANDS = -2527.80637229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85924445 eV energy without entropy = -417.86044665 energy(sigma->0) = -417.85964518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5417 total energy-change (2. order) :-0.2422169E-03 (-0.4918591E-06) number of electron 674.0000009 magnetization -0.0056234 augmentation part 200.1904388 magnetization -0.0042485 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.112046 electrons x Angstroem Tr[quadrupol] -14402.942515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -10.334423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68321E-03 rms(broyden)= 0.68263E-03 rms(prec ) = 0.93790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 11.7074 11.7074 3.6479 2.4383 2.2093 1.9545 1.9545 0.9044 0.9044 1.1436 1.1436 0.7138 0.7138 0.8992 0.8250 0.8250 0.7244 0.6262 0.5443 0.5443 0.5454 0.0706 0.4194 0.3948 0.3667 0.3667 0.1651 0.1719 0.1845 0.3225 0.2060 0.3048 0.2867 0.2809 0.2718 0.2302 0.2302 0.2533 0.2472 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31742681 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400082.59317553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22143587 PAW double counting = 61716.28631827 -60094.78864250 entropy T*S EENTRO = 0.00120382 eigenvalues EBANDS = -2527.12430091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85948667 eV energy without entropy = -417.86069049 energy(sigma->0) = -417.85988794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4675 total energy-change (2. order) :-0.1358804E-03 (-0.3533982E-06) number of electron 674.0000009 magnetization -0.0044596 augmentation part 200.1903230 magnetization -0.0031692 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.113528 electrons x Angstroem Tr[quadrupol] -14403.127321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -7.083908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77819E-03 rms(broyden)= 0.77769E-03 rms(prec ) = 0.10932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 11.7164 11.7164 3.8189 2.4327 2.1972 1.9884 1.9884 1.2416 1.2416 0.8950 0.8950 0.6801 0.6801 0.8896 0.8275 0.8275 0.7545 0.6319 0.5526 0.5526 0.5677 0.0715 0.4738 0.4047 0.3711 0.3711 0.1651 0.1719 0.1845 0.2089 0.3315 0.3186 0.3051 0.2285 0.2285 0.2842 0.2716 0.2800 0.2526 0.2472 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56793144 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400082.93150773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22188854 PAW double counting = 61716.27367703 -60094.77586691 entropy T*S EENTRO = 0.00120281 eigenvalues EBANDS = -2530.03719524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85962255 eV energy without entropy = -417.86082536 energy(sigma->0) = -417.86002349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3283 total energy-change (2. order) :-0.2538477E-04 (-0.9735524E-07) number of electron 674.0000009 magnetization -0.0023219 augmentation part 200.1903012 magnetization -0.0012537 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.113681 electrons x Angstroem Tr[quadrupol] -14403.201814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -5.736722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39535E-03 rms(broyden)= 0.39439E-03 rms(prec ) = 0.53479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 11.7137 11.7137 4.1543 2.4058 2.2205 2.2205 1.8540 1.3151 1.3151 0.9065 0.9065 0.8544 0.8544 0.6642 0.6642 0.8417 0.8106 0.7294 0.5994 0.5380 0.5380 0.5478 0.0647 0.4032 0.4032 0.3647 0.3647 0.1651 0.1720 0.1845 0.1991 0.3252 0.3091 0.2206 0.2933 0.2752 0.2835 0.2615 0.2339 0.2415 0.2513 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91511692 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.05526316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22212160 PAW double counting = 61716.26736467 -60094.76950521 entropy T*S EENTRO = 0.00120514 eigenvalues EBANDS = -2531.26093540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85964793 eV energy without entropy = -417.86085307 energy(sigma->0) = -417.86004965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3457 total energy-change (2. order) :-0.1984727E-04 (-0.7552341E-07) number of electron 674.0000009 magnetization 0.0008046 augmentation part 200.1902757 magnetization 0.0013805 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.113886 electrons x Angstroem Tr[quadrupol] -14403.226625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -5.407259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23358E-03 rms(broyden)= 0.23194E-03 rms(prec ) = 0.27145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 11.7937 11.7937 4.3578 2.4030 2.4030 2.1898 1.7798 1.3378 1.3378 0.8928 0.8928 1.0896 0.8514 0.8514 0.8571 0.6636 0.6636 0.7619 0.5479 0.5479 0.5997 0.5577 0.0559 0.4834 0.4137 0.3711 0.3711 0.3463 0.1650 0.1721 0.1814 0.1861 0.1995 0.3185 0.3084 0.2900 0.2735 0.2836 0.2266 0.2336 0.2525 0.2469 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24457771 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.20527306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22238743 PAW double counting = 61716.26164407 -60094.76375318 entropy T*S EENTRO = 0.00120485 eigenvalues EBANDS = -2531.44070312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85966778 eV energy without entropy = -417.86087263 energy(sigma->0) = -417.86006940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1172366E-04 (-0.5167972E-07) number of electron 674.0000009 magnetization 0.0026496 augmentation part 200.1902530 magnetization 0.0025691 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.114145 electrons x Angstroem Tr[quadrupol] -14403.233930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -5.419545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17622E-03 rms(broyden)= 0.17409E-03 rms(prec ) = 0.20106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 11.9218 11.9218 4.5506 2.4957 2.4957 2.2181 1.6747 1.6747 1.3465 1.3465 0.9184 0.9184 0.6598 0.6598 0.8467 0.8467 0.8420 0.7570 0.6950 0.0558 0.5471 0.5471 0.5904 0.5486 0.4188 0.3745 0.3745 0.3745 0.1650 0.1720 0.1763 0.1852 0.2008 0.3197 0.3103 0.2221 0.2987 0.2915 0.2820 0.2712 0.2337 0.2508 0.2471 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23229067 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.34608339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22265496 PAW double counting = 61716.26736339 -60094.76949759 entropy T*S EENTRO = 0.00120498 eigenvalues EBANDS = -2531.28786004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85967951 eV energy without entropy = -417.86088448 energy(sigma->0) = -417.86008116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2842 total energy-change (2. order) :-0.1870872E-04 (-0.3248741E-07) number of electron 674.0000009 magnetization -0.0012322 augmentation part 200.1902511 magnetization -0.0017254 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.114454 electrons x Angstroem Tr[quadrupol] -14403.221847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -5.775707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26686E-03 rms(broyden)= 0.26545E-03 rms(prec ) = 0.33671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 10.7474 7.2037 3.6990 2.4457 2.0641 2.0641 1.8921 1.3743 1.3743 1.1693 0.9070 0.8415 0.8415 0.6173 0.6173 0.7268 0.6539 0.6539 0.0376 0.5742 0.5160 0.4434 0.1650 0.1720 0.1736 0.1989 0.3884 0.3800 0.3650 0.3545 0.2237 0.3081 0.3081 0.2392 0.2466 0.2616 0.2546 0.2788 0.2892 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87612659 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.44045418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22279551 PAW double counting = 61716.26160924 -60094.76377469 entropy T*S EENTRO = 0.00120323 eigenvalues EBANDS = -2530.83745143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85969821 eV energy without entropy = -417.86090144 energy(sigma->0) = -417.86009929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2763 total energy-change (2. order) :-0.2402904E-04 (-0.2119497E-07) number of electron 674.0000009 magnetization 0.0001022 augmentation part 200.1903146 magnetization 0.0004163 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.114725 electrons x Angstroem Tr[quadrupol] -14403.190725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -6.473970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29707E-03 rms(broyden)= 0.29580E-03 rms(prec ) = 0.41625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 10.8442 7.6149 3.9703 2.5470 2.0689 2.0689 2.0302 1.3788 1.3788 1.1721 1.0742 0.8489 0.8489 0.6175 0.6175 0.7380 0.6652 0.6652 0.0260 0.5908 0.5150 0.4173 0.4006 0.3887 0.3887 0.1650 0.1718 0.1736 0.1886 0.3653 0.3571 0.2175 0.3072 0.3072 0.2349 0.2884 0.2800 0.2700 0.2475 0.2475 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17786129 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.47785143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22264708 PAW double counting = 61716.21147377 -60094.71362942 entropy T*S EENTRO = 0.00120376 eigenvalues EBANDS = -2530.10167480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85972224 eV energy without entropy = -417.86092600 energy(sigma->0) = -417.86012349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.1025917E-05 (-0.1649685E-07) number of electron 674.0000009 magnetization 0.0001022 augmentation part 200.1903146 magnetization 0.0004163 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.114643 electrons x Angstroem Tr[quadrupol] -14403.351398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -3.390877 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26095513 Ewald energy TEWEN = 350170.86961420 -Hartree energ DENC = -400083.56083011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22281015 PAW double counting = 61716.20656174 -60094.70870911 entropy T*S EENTRO = 0.00120533 eigenvalues EBANDS = -2533.10196393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85972327 eV energy without entropy = -417.86092860 energy(sigma->0) = -417.86012505 -------------------------------------------------------------------------------------------------------- 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 -73.8481 2 -73.8427 3 -73.8518 4 -73.8353 5 -73.8544 6 -73.8260 7 -73.8446 8 -73.8529 9 -73.8227 10 -73.8413 11 -73.8377 12 -73.8394 13 -73.8278 14 -73.8306 15 -73.8449 16 -73.8369 17 -74.3571 18 -74.3575 19 -74.3653 20 -74.3519 21 -74.3516 22 -74.3566 23 -74.3559 24 -74.3396 25 -74.3628 26 -74.3683 27 -74.3498 28 -74.3367 29 -74.3703 30 -74.3583 31 -74.3311 32 -74.3661 33 -74.3636 34 -74.3330 35 -74.3771 36 -74.3510 37 -74.3375 38 -74.3496 39 -74.3488 40 -74.3432 41 -74.3571 42 -74.3657 43 -74.3684 44 -74.3497 45 -74.3507 46 -74.3551 47 -74.3545 48 -74.3408 49 -73.9763 50 -73.8068 51 -74.0345 52 -73.8207 53 -73.8441 54 -73.8575 55 -73.8410 56 -73.8634 57 -73.8145 58 -73.8327 59 -73.8483 60 -73.8552 61 -73.8684 62 -73.8435 63 -73.8751 64 -73.8621 65 -40.8422 66 -40.6754 67 -39.9793 68 -40.3711 69 -77.4309 70 -76.9190 71 -76.5355 72 -76.5393 73 -94.7946 E-fermi : -0.1906 XC(G=0): -5.1721 alpha+bet : -5.3888 Fermi energy: -0.1906056024 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3267 1.00000 2 -21.9477 1.00000 3 -21.3179 1.00000 4 -20.9124 1.00000 5 -10.4716 1.00000 6 -9.7831 1.00000 7 -9.5753 1.00000 8 -9.1811 1.00000 9 -8.4309 1.00000 10 -7.9521 1.00000 11 -7.9472 1.00000 12 -7.9428 1.00000 13 -7.9414 1.00000 14 -7.9369 1.00000 15 -7.9339 1.00000 16 -7.3334 1.00000 17 -7.2654 1.00000 18 -7.1827 1.00000 19 -7.0154 1.00000 20 -7.0121 1.00000 21 -7.0104 1.00000 22 -6.8793 1.00000 23 -6.8703 1.00000 24 -6.8684 1.00000 25 -6.8681 1.00000 26 -6.8634 1.00000 27 -6.8590 1.00000 28 -6.8542 1.00000 29 -6.8527 1.00000 30 -6.8508 1.00000 31 -6.5952 1.00000 32 -6.5813 1.00000 33 -6.4623 1.00000 34 -6.4095 1.00000 35 -6.4063 1.00000 36 -6.3938 1.00000 37 -6.1246 1.00000 38 -6.1159 1.00000 39 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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) -37.63221 E6 (eV) : -19.8907 E8 (eV) : -17.7415 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385880.10996385106.89699************ -283.17729 145.22950 156.50044 Hartree396076.49710395451.89821************ -145.78861 117.89691 170.00472 E(xc) -2990.17682 -2990.68102 -3010.09940 -0.53638 0.09520 -0.16473 Local ************************800067.68809 404.70206 -258.73743 -329.69851 n-local 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0.696E+01 -.204E+01 0.189E-04 -.110E-03 -.202E-03 ----------------------------------------------------------------------------------------------- -.317E+02 0.572E+01 0.131E+02 -.426E-13 0.256E-12 0.955E-11 0.317E+02 -.572E+01 -.134E+02 -.439E-03 -.366E-03 0.219E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04844 6.38608 29.04996 0.001305 -0.000515 -0.021835 9.66385 8.78438 29.04680 0.001046 -0.002000 -0.016715 8.27931 6.38663 29.04842 -0.000866 -0.001411 -0.032281 6.89189 8.78726 29.04238 -0.000063 -0.001505 -0.027772 12.43587 3.98431 0.00691 0.000357 -0.001633 -0.018130 11.04997 1.58590 29.04937 -0.002225 -0.002087 -0.025651 9.66483 3.98381 29.04610 -0.000015 -0.002491 -0.027443 2.73556 1.58629 0.00924 -0.000914 -0.001407 -0.019196 15.20538 8.78749 29.04235 0.001934 0.002205 -0.023811 13.81929 6.38516 29.05192 0.000410 0.002693 -0.021310 12.43490 8.78508 29.04565 0.000811 -0.001177 -0.023759 5.50501 6.38628 29.04697 0.003025 -0.000348 -0.026929 8.27883 1.58257 29.04794 0.003600 -0.000703 -0.027102 6.89168 3.98313 29.04666 0.002715 -0.000098 -0.020957 5.50497 1.58296 0.00490 0.003555 -0.002679 -0.020968 4.11827 3.98329 0.00689 0.002178 -0.000645 -0.026028 12.43584 7.18210 2.28996 0.000395 -0.000596 0.028414 11.05287 4.78365 2.29131 0.002907 0.004759 0.019569 9.66594 7.18321 2.29282 0.001124 0.003703 0.020736 13.82617 4.78150 2.30661 0.009402 -0.002354 0.040276 11.04960 9.58307 2.29134 -0.003370 0.002088 0.027274 4.12382 2.38774 2.31382 -0.003800 0.009627 0.030468 8.28236 9.58636 2.28832 0.003552 0.003190 0.024336 12.44911 2.38922 2.30663 0.009758 0.007541 0.032227 8.27994 4.78200 2.28115 0.005200 0.008235 0.014329 6.89394 7.18605 2.28060 0.005378 0.003437 0.018420 5.50641 4.78262 2.29010 -0.010171 0.000217 0.032031 15.20705 7.18180 2.28281 0.003043 -0.005566 0.027733 9.66831 2.38384 2.28952 0.004341 -0.001771 0.019252 13.82171 9.58643 2.28825 0.005528 0.005256 0.017454 6.88803 2.38467 2.29024 -0.004855 0.004628 0.022336 16.59668 9.59077 2.28225 0.001040 0.003747 0.019802 5.49817 3.18648 4.56578 -0.009109 -0.000081 -0.024930 4.12304 5.58251 4.55953 0.000348 0.006778 -0.012496 2.75265 3.19055 4.60183 0.005069 0.008881 -0.001335 12.43489 5.58027 4.55599 0.000965 0.004399 -0.001524 6.89395 0.78371 4.55035 0.004446 0.007719 -0.008883 11.05386 7.98175 4.55035 0.002951 0.009100 -0.008054 4.12024 0.77779 4.55945 0.000214 0.007720 -0.002886 13.82639 7.98785 4.53969 0.001940 0.004344 -0.003341 9.66787 5.57610 4.54839 0.002725 0.009413 -0.016960 8.28367 3.17443 4.53317 -0.003521 0.013105 -0.001914 6.90007 5.59011 4.52832 -0.003281 0.000115 0.000747 11.06043 3.17685 4.54976 -0.005880 0.009481 -0.004275 8.27856 7.98782 4.54251 0.002410 0.005178 -0.009852 1.35462 0.78835 4.55191 -0.004893 0.002439 -0.008042 5.50657 7.99612 4.52698 -0.001361 -0.001482 -0.002571 9.66951 0.78467 4.55075 -0.000933 0.005274 -0.009775 6.89464 3.97999 6.78060 0.003703 0.003830 -0.033488 5.50630 1.56179 6.85184 0.000665 0.015090 -0.008101 4.09422 3.99134 6.91705 0.014030 -0.002875 -0.003927 8.28178 1.57312 6.85647 -0.003783 0.022822 -0.008764 5.51788 6.41235 6.80817 -0.000328 -0.001322 0.010945 15.20970 8.78733 6.84775 -0.003243 0.008157 -0.013256 13.80769 6.40328 6.83827 -0.001776 0.003723 -0.001016 12.43656 8.78112 6.85165 0.001666 0.010926 -0.009843 2.72980 1.56487 6.86958 -0.006630 0.003064 -0.010891 12.41570 3.98238 6.86636 -0.004174 0.006624 -0.013094 11.05105 1.57766 6.85763 -0.011526 0.010408 -0.012900 9.67449 3.97821 6.84402 -0.028823 0.016358 0.004606 9.66632 8.77728 6.85518 -0.003822 0.005031 -0.015417 8.29259 6.39012 6.84336 -0.020470 -0.014611 0.011711 6.89723 8.78393 6.84498 -0.005592 0.000504 -0.013707 11.04856 6.38207 6.85650 -0.007116 0.010804 -0.015452 7.72582 3.50543 9.24258 -0.004891 -0.069772 -0.065528 7.59494 5.04966 9.12708 -0.027877 -0.009584 0.011081 5.30080 4.35719 9.32481 0.003934 -0.039444 0.028208 4.11733 5.37973 9.25493 -0.029452 -0.108797 -0.012861 7.09779 4.24227 9.40647 0.032386 -0.011390 0.060003 4.31514 4.41785 9.23636 -0.039620 -0.072108 -0.095882 8.73379 4.30413 11.75179 0.012067 0.082416 0.190943 6.58304 5.55145 12.06365 0.168382 -0.107552 0.047343 7.30555 4.29282 12.00660 -0.076126 0.112972 0.070606 ----------------------------------------------------------------------------------- total drift: 0.000049 0.000502 0.006236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4919292619 eV energy without entropy= -455.4931345930 energy(sigma->0) = -455.49233104 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.214 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.213 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.201 7.792 9 0.374 0.213 7.205 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.204 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.214 7.202 7.792 16 0.376 0.214 7.202 7.792 17 0.365 0.273 7.197 7.835 18 0.366 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 7.198 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 7.200 7.837 29 0.366 0.274 7.196 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 7.196 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 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.226 7.183 7.761 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 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 0.377 0.217 7.205 7.799 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.805 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.156 0.629 0.350 2.135 66 1.147 0.626 0.345 2.118 67 1.148 0.672 0.342 2.163 68 1.165 0.622 0.347 2.133 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.522 0.695 0.111 1.327 -------------------------------------------------- tot 29.42 21.39 462.32 513.14 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): 6132.062 User time (sec): 4976.805 System time (sec): 1155.256 Elapsed time (sec): 6136.363 Maximum memory used (kb): 217924. Average memory used (kb): N/A Minor page faults: 238423 Major page faults: 0 Voluntary context switches: 3517