vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 05:17:44 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80 26 2.81 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 1.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.81 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.80 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.81 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 24 2.76 33 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.80 2 2.80 4 2.80 24 0.999 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 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.81 27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 33 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 20 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.77 48 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78 42 2.78 33 2.78 47 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.79 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 37 2.77 44 2.77 29 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.416 0.237- 55 2.78 58 2.79 49 2.79 53 2.79 35 2.80 57 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.78 41 2.80 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.370 0.324- 69 0.97 66 1.56 67 2.38 49 2.76 66 0.419 0.530 0.316- 69 1.05 65 1.56 67 2.34 49 2.72 62 2.74 67 0.257 0.455 0.322- 70 1.02 68 1.59 69 1.59 66 2.34 65 2.38 68 0.094 0.562 0.321- 70 0.99 67 1.59 69 0.404 0.446 0.324- 65 0.97 66 1.05 67 1.59 70 0.162 0.463 0.317- 68 0.99 67 1.02 71 0.562 0.452 0.399- 72 0.306 0.575 0.411- 73 0.429 0.442 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664204760 0.665286890 0.999905340 0.414429670 0.915031760 0.999843750 0.414393520 0.665278080 0.999944990 0.164331920 0.915238110 0.999756600 0.914420650 0.415051270 0.000004150 0.914306260 0.165184680 0.999818690 0.664425730 0.415097400 0.999792260 0.164253580 0.165280750 0.999983760 0.914256620 0.915330250 0.999858020 0.914220940 0.665277080 0.999958910 0.664344270 0.915175780 0.999816520 0.164357420 0.665264990 0.999990130 0.664531580 0.165066670 0.999833590 0.414439370 0.415138050 0.999981710 0.414427560 0.165072120 0.999979140 0.164320270 0.415144220 0.999902350 0.747855400 0.748131820 0.079009830 0.747952250 0.498353700 0.078955700 0.497824810 0.748308900 0.079190610 0.998338890 0.498033940 0.079369700 0.497633760 0.998348620 0.078993250 0.247521290 0.248905150 0.079403290 0.247884670 0.998544300 0.078886590 0.998507060 0.248971610 0.079382990 0.497701460 0.498438850 0.078984280 0.247895480 0.748321930 0.079042520 0.247624920 0.498163010 0.079209640 0.998046870 0.747790400 0.078985070 0.747980660 0.248345860 0.079019610 0.747731950 0.998492140 0.078999580 0.497050060 0.248673150 0.079058440 0.997861080 0.998536970 0.078924070 0.330654980 0.331464930 0.157055210 0.081511200 0.581336160 0.156892460 0.082643570 0.332049650 0.157962670 0.831257460 0.581060320 0.156680940 0.581616160 0.081442440 0.156609280 0.581599590 0.831280700 0.156619980 0.331558180 0.080854520 0.156695540 0.831476390 0.831606630 0.156418550 0.581559460 0.580823850 0.156785330 0.581980320 0.330656020 0.156354260 0.331724610 0.581508850 0.156536750 0.831875550 0.330959950 0.156553780 0.331209820 0.831278420 0.156646830 0.081261630 0.081490480 0.156539050 0.080869290 0.831902820 0.156306610 0.831480240 0.081339810 0.156757640 0.416986020 0.413298970 0.233729900 0.416398610 0.162153030 0.235477150 0.164069730 0.415558560 0.237413690 0.665848640 0.163382800 0.235978660 0.165092690 0.666927680 0.234651680 0.914982890 0.914265360 0.235668060 0.913045560 0.665646270 0.235043170 0.665245490 0.913851390 0.235565930 0.165529580 0.162247340 0.235618320 0.913678470 0.413965910 0.235625390 0.915124450 0.163761380 0.235657060 0.665825240 0.413880990 0.235786660 0.415458350 0.913208090 0.235596650 0.415785330 0.664157470 0.236264540 0.165410080 0.913780340 0.235554160 0.664713340 0.663874200 0.235678410 0.500634680 0.369629870 0.324496610 0.419013720 0.529983760 0.315827110 0.256541040 0.455320540 0.322312870 0.093719620 0.562259230 0.320710080 0.404456210 0.445920430 0.324352800 0.162118930 0.462625300 0.316691860 0.562130630 0.451804580 0.399091890 0.305873490 0.574769310 0.410771100 0.429128230 0.441712600 0.411017650 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66420476 0.66528689 0.99990534 0.41442967 0.91503176 0.99984375 0.41439352 0.66527808 0.99994499 0.16433192 0.91523811 0.99975660 0.91442065 0.41505127 0.00000415 0.91430626 0.16518468 0.99981869 0.66442573 0.41509740 0.99979226 0.16425358 0.16528075 0.99998376 0.91425662 0.91533025 0.99985802 0.91422094 0.66527708 0.99995891 0.66434427 0.91517578 0.99981652 0.16435742 0.66526499 0.99999013 0.66453158 0.16506667 0.99983359 0.41443937 0.41513805 0.99998171 0.41442756 0.16507212 0.99997914 0.16432027 0.41514422 0.99990235 0.74785540 0.74813182 0.07900983 0.74795225 0.49835370 0.07895570 0.49782481 0.74830890 0.07919061 0.99833889 0.49803394 0.07936970 0.49763376 0.99834862 0.07899325 0.24752129 0.24890515 0.07940329 0.24788467 0.99854430 0.07888659 0.99850706 0.24897161 0.07938299 0.49770146 0.49843885 0.07898428 0.24789548 0.74832193 0.07904252 0.24762492 0.49816301 0.07920964 0.99804687 0.74779040 0.07898507 0.74798066 0.24834586 0.07901961 0.74773195 0.99849214 0.07899958 0.49705006 0.24867315 0.07905844 0.99786108 0.99853697 0.07892407 0.33065498 0.33146493 0.15705521 0.08151120 0.58133616 0.15689246 0.08264357 0.33204965 0.15796267 0.83125746 0.58106032 0.15668094 0.58161616 0.08144244 0.15660928 0.58159959 0.83128070 0.15661998 0.33155818 0.08085452 0.15669554 0.83147639 0.83160663 0.15641855 0.58155946 0.58082385 0.15678533 0.58198032 0.33065602 0.15635426 0.33172461 0.58150885 0.15653675 0.83187555 0.33095995 0.15655378 0.33120982 0.83127842 0.15664683 0.08126163 0.08149048 0.15653905 0.08086929 0.83190282 0.15630661 0.83148024 0.08133981 0.15675764 0.41698602 0.41329897 0.23372990 0.41639861 0.16215303 0.23547715 0.16406973 0.41555856 0.23741369 0.66584864 0.16338280 0.23597866 0.16509269 0.66692768 0.23465168 0.91498289 0.91426536 0.23566806 0.91304556 0.66564627 0.23504317 0.66524549 0.91385139 0.23556593 0.16552958 0.16224734 0.23561832 0.91367847 0.41396591 0.23562539 0.91512445 0.16376138 0.23565706 0.66582524 0.41388099 0.23578666 0.41545835 0.91320809 0.23559665 0.41578533 0.66415747 0.23626454 0.16541008 0.91378034 0.23555416 0.66471334 0.66387420 0.23567841 0.50063468 0.36962987 0.32449661 0.41901372 0.52998376 0.31582711 0.25654104 0.45532054 0.32231287 0.09371962 0.56225923 0.32071008 0.40445621 0.44592043 0.32435280 0.16211893 0.46262530 0.31669186 0.56213063 0.45180458 0.39909189 0.30587349 0.57476931 0.41077110 0.42912823 0.44171260 0.41101765 position of ions in cartesian coordinates (Angst): 11.05195593 6.38777656 29.04966063 9.66717269 8.78571112 29.04787129 8.28227494 6.38769197 29.05081256 6.89550793 8.78769239 29.04533937 12.43890581 3.98513004 0.00012057 11.05251471 1.58602678 29.04714324 9.66749294 3.98557296 29.04637538 2.73728848 1.58694920 29.05193892 15.21035859 8.78857708 29.04828587 13.82380584 6.38768237 29.05121697 12.43874915 8.78709393 29.04708019 5.51007723 6.38756628 29.05212398 8.28263372 1.58489371 29.04757612 6.89614460 3.98596326 29.05187936 5.50978576 1.58494603 29.05180470 4.12313344 3.98602251 29.04957376 12.43862888 7.18321520 2.29542603 11.05507020 4.78496139 2.29385343 9.66754645 7.18491544 2.30067813 13.82930918 4.78189120 2.30588112 11.05151091 9.58568101 2.29494434 4.12403688 2.38987196 2.30685699 8.28365256 9.58755984 2.29184561 12.45050916 2.39051008 2.30626723 8.28103683 4.78577896 2.29468374 6.89667729 7.18504055 2.29637576 5.50693422 4.78313047 2.30123100 15.21058395 7.17993704 2.29470670 9.66947929 2.38450191 2.29571017 13.82512004 9.58705903 2.29512825 6.88925123 2.38764440 2.29683827 16.59852512 9.58748946 2.29293450 5.50339775 3.18257272 4.56283247 4.12631426 5.58172053 4.55810419 2.75696150 3.18818693 4.58919637 12.43714669 5.57907205 4.55195902 6.89979206 0.78197258 4.54987713 11.05629903 7.98157223 4.55018799 4.12416523 0.77632765 4.55238319 13.82846481 7.98470166 4.54433596 9.66745916 5.57680157 4.55499180 8.28533242 3.17480594 4.54246818 6.90136252 5.58337862 4.54776996 11.05758057 3.17772414 4.54826472 8.28024014 7.98155034 4.55096804 1.35267791 0.78243384 4.54783678 5.50820114 7.98754554 4.54108383 9.66944112 0.78098718 4.55418734 6.91418421 3.96830527 6.79041705 5.51545676 1.55691828 6.84117888 4.12265261 3.99000081 6.89744003 8.28790138 1.56872597 6.85574895 5.52744613 6.40353066 6.81719699 15.21250751 8.77835250 6.84672528 13.81282111 6.39122716 6.82857071 12.44139920 8.77437775 6.84375815 2.73461981 1.55782381 6.84528021 12.42466070 3.97470892 6.84548561 11.05369591 1.57236092 6.84640570 9.67626606 3.97389356 6.85017089 9.66846814 8.76820108 6.84465064 8.29149375 6.37693239 6.86405446 6.89938031 8.77369556 6.84341621 11.04976332 6.37421256 6.84702597 7.59951105 3.54901480 9.42740879 7.58350138 5.08865858 9.17553892 5.36829127 4.37177692 9.36396588 4.15591578 5.39855269 9.31740097 6.95610288 4.28152142 9.42323077 4.36193639 4.44191384 9.20066199 8.73684184 4.33801830 11.59458151 6.57739345 5.51866868 11.93389071 7.20631320 4.24111978 11.94105359 -------------------------------------------------------------------------------------------------------- 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 4704 (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) : 0.4215225E+04 (-0.2537807E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010481 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174408 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401395.33703433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17136989 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00220144 eigenvalues EBANDS = 2467.85527080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.22545388 eV energy without entropy = 4215.22765532 energy(sigma->0) = 4215.22618770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4319855E+04 (-0.3923198E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010481 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174408 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401395.33703433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17136989 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00311146 eigenvalues EBANDS = -1851.99892250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.62964943 eV energy without entropy = -104.62653798 energy(sigma->0) = -104.62861228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3224250E+03 (-0.3010614E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010481 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174408 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401395.33703433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17136989 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01185254 eigenvalues EBANDS = -2174.43891182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.05467476 eV energy without entropy = -427.06652730 energy(sigma->0) = -427.05862560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8597588E+01 (-0.8497611E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010481 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174408 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401395.33703433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17136989 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01363508 eigenvalues EBANDS = -2183.03828189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.65226228 eV energy without entropy = -435.66589737 energy(sigma->0) = -435.65680731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2722882E+00 (-0.2716159E+00) number of electron 674.0000008 magnetization 69.8774897 augmentation part 188.3391530 magnetization 53.6211774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98380E+01 rms(broyden)= 0.98376E+01 rms(prec ) = 0.99139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174408 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401395.33703433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17136989 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01367113 eigenvalues EBANDS = -2183.31060614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.92455049 eV energy without entropy = -435.93822162 energy(sigma->0) = -435.92910753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4839438E+02 (-0.1080360E+02) number of electron 674.0000009 magnetization 67.4144389 augmentation part 199.8027810 magnetization 49.6527333 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.698285 electrons x Angstroem Tr[quadrupol] -14395.109058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014265 eV added-field ion interaction 33.216524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73827E+01 rms(broyden)= 0.73818E+01 rms(prec ) = 0.78858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.85448419 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400543.11217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71391470 PAW double counting = 51960.98227510 -50252.85135785 entropy T*S EENTRO = 0.01195174 eigenvalues EBANDS = -2935.17364468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.53016971 eV energy without entropy = -387.54212145 energy(sigma->0) = -387.53415362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.3396308E+03 (-0.3442432E+02) number of electron 674.0000008 magnetization 65.9576640 augmentation part 182.9702291 magnetization 46.9757614 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.322604 electrons x Angstroem Tr[quadrupol] -14415.876258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.169486 eV added-field ion interaction -244.165322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13342E+02 rms(broyden)= 0.13342E+02 rms(prec ) = 0.18058E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5986 1.0191 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.31741737 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401559.90483797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99514401 PAW double counting = 55556.94397319 -53878.29734156 entropy T*S EENTRO = 0.00704834 eigenvalues EBANDS = -1937.26671644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -727.16093188 eV energy without entropy = -727.16798022 energy(sigma->0) = -727.16328133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.2200321E+03 (-0.1198697E+02) number of electron 674.0000008 magnetization 62.7975752 augmentation part 195.7381380 magnetization 50.3991594 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.568607 electrons x Angstroem Tr[quadrupol] -14418.847632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.193018 eV added-field ion interaction 114.521585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89518E+01 rms(broyden)= 0.89514E+01 rms(prec ) = 0.10502E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6460 1.4318 0.3664 0.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1467.98079171 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401239.55712394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.78891204 PAW double counting = 57328.02523294 -55672.44407134 entropy T*S EENTRO = -0.00574939 eigenvalues EBANDS = -2373.96121036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.12883718 eV energy without entropy = -507.12308779 energy(sigma->0) = -507.12692071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.1157393E+03 (-0.7381562E+01) number of electron 674.0000008 magnetization 60.4299595 augmentation part 202.6862762 magnetization 47.3928248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.879677 electrons x Angstroem Tr[quadrupol] -14389.634517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022639 eV added-field ion interaction 41.845111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45024E+01 rms(broyden)= 0.45020E+01 rms(prec ) = 0.51334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 1.8928 0.5213 0.3790 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.47469808 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400446.97227568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.47384020 PAW double counting = 60503.52755731 -58884.09230372 entropy T*S EENTRO = 0.00299234 eigenvalues EBANDS = -2947.84847235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.38958266 eV energy without entropy = -391.39257499 energy(sigma->0) = -391.39058010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) :-0.6297294E+01 (-0.4004003E+01) number of electron 674.0000009 magnetization 58.9047254 augmentation part 201.1664213 magnetization 43.7889905 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.105204 electrons x Angstroem Tr[quadrupol] -14397.104888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035735 eV added-field ion interaction -49.275600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47143E+01 rms(broyden)= 0.47139E+01 rms(prec ) = 0.63906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 2.0459 0.5740 0.1267 0.3461 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.34089121 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400737.03352567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.37621688 PAW double counting = 61581.88074362 -59962.63999239 entropy T*S EENTRO = -0.01534281 eigenvalues EBANDS = -2574.64024909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.68687707 eV energy without entropy = -397.67153426 energy(sigma->0) = -397.68176280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) : 0.1617764E+02 (-0.2015355E+01) number of electron 674.0000008 magnetization 57.6438968 augmentation part 200.1286070 magnetization 40.2161995 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.352014 electrons x Angstroem Tr[quadrupol] -14410.176865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003625 eV added-field ion interaction 11.493467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35486E+01 rms(broyden)= 0.35483E+01 rms(prec ) = 0.45343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 2.1801 0.4919 0.4919 0.4399 0.1289 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14206745 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401019.16423897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25365074 PAW double counting = 62022.16286255 -60403.10699283 entropy T*S EENTRO = 0.00328767 eigenvalues EBANDS = -2339.84425549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.50923772 eV energy without entropy = -381.51252538 energy(sigma->0) = -381.51033361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) : 0.2079336E+01 (-0.7658505E+00) number of electron 674.0000008 magnetization 56.3693375 augmentation part 200.8924275 magnetization 42.2243802 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.252381 electrons x Angstroem Tr[quadrupol] -14401.684185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045886 eV added-field ion interaction 55.837544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26770E+01 rms(broyden)= 0.26761E+01 rms(prec ) = 0.32636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6400 1.9894 0.7152 0.7152 0.3507 0.3507 0.1280 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.44388365 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400821.50626650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.42699934 PAW double counting = 62300.96876077 -60686.62604192 entropy T*S EENTRO = 0.00492046 eigenvalues EBANDS = -2572.18653886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.42990189 eV energy without entropy = -379.43482235 energy(sigma->0) = -379.43154205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10041 total energy-change (2. order) : 0.5170388E+01 (-0.2264313E+00) number of electron 674.0000009 magnetization 55.7061522 augmentation part 200.9453792 magnetization 39.9248237 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.000991 electrons x Angstroem Tr[quadrupol] -14399.196318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029313 eV added-field ion interaction 32.682943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16784E+01 rms(broyden)= 0.16783E+01 rms(prec ) = 0.19759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5936 1.9910 0.7160 0.7160 0.3537 0.3537 0.1281 0.2342 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.30585566 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400797.25357174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44747261 PAW double counting = 61852.63462872 -60232.92489683 entropy T*S EENTRO = -0.00172670 eigenvalues EBANDS = -2574.51165710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.25951421 eV energy without entropy = -374.25778750 energy(sigma->0) = -374.25893864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.1380136E+01 (-0.8821685E-01) number of electron 674.0000009 magnetization 54.2177787 augmentation part 200.9846666 magnetization 38.4380956 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.917857 electrons x Angstroem Tr[quadrupol] -14397.472412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024646 eV added-field ion interaction 24.491491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12313E+01 rms(broyden)= 0.12312E+01 rms(prec ) = 0.12969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5902 1.9926 0.7920 0.7920 0.3791 0.3791 0.1281 0.3169 0.3085 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.11907039 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400766.91934062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09833274 PAW double counting = 61837.77801114 -60217.88929711 entropy T*S EENTRO = -0.01080792 eigenvalues EBANDS = -2595.86000006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.63965027 eV energy without entropy = -375.62884235 energy(sigma->0) = -375.63604763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.4640549E+01 (-0.1040559E+00) number of electron 674.0000009 magnetization 52.1095927 augmentation part 201.0778977 magnetization 36.3547220 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.829083 electrons x Angstroem Tr[quadrupol] -14396.254567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020109 eV added-field ion interaction 46.859430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14376E+01 rms(broyden)= 0.14375E+01 rms(prec ) = 0.17052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 1.8440 0.8751 0.8751 0.6570 0.6570 0.3483 0.3483 0.1281 0.2255 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.49154633 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400732.01630390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.30285866 PAW double counting = 61839.00551145 -60219.31243704 entropy T*S EENTRO = -0.00977973 eigenvalues EBANDS = -2654.78597581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.28019887 eV energy without entropy = -380.27041914 energy(sigma->0) = -380.27693896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.4264355E+01 (-0.1522833E+00) number of electron 674.0000009 magnetization 50.4776926 augmentation part 200.6721093 magnetization 34.9097640 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.772766 electrons x Angstroem Tr[quadrupol] -14397.703326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017470 eV added-field ion interaction 32.148218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12355E+01 rms(broyden)= 0.12355E+01 rms(prec ) = 0.15010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6276 1.4987 1.4987 0.7651 0.7651 0.7820 0.3444 0.3444 0.3474 0.1281 0.2310 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.78297280 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400794.79957460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.25227628 PAW double counting = 61725.16537264 -60103.42530159 entropy T*S EENTRO = -0.01687288 eigenvalues EBANDS = -2581.54780807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.54455425 eV energy without entropy = -384.52768137 energy(sigma->0) = -384.53892996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.2890522E+01 (-0.9198360E-01) number of electron 674.0000009 magnetization 47.9139064 augmentation part 200.3945687 magnetization 32.7981373 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.710704 electrons x Angstroem Tr[quadrupol] -14399.757698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014777 eV added-field ion interaction 23.204900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87016E+00 rms(broyden)= 0.87013E+00 rms(prec ) = 0.96815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 1.7724 1.7724 0.8810 0.6464 0.6464 0.6226 0.3466 0.3466 0.1281 0.2323 0.2323 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.84234823 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400847.83497738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.16408276 PAW double counting = 61644.58841657 -60021.59484191 entropy T*S EENTRO = -0.00541371 eigenvalues EBANDS = -2521.63907191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.43507617 eV energy without entropy = -387.42966246 energy(sigma->0) = -387.43327160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.3998951E+01 (-0.6733864E-01) number of electron 674.0000009 magnetization 45.0070788 augmentation part 200.4023908 magnetization 30.4873468 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.766796 electrons x Angstroem Tr[quadrupol] -14401.636578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017201 eV added-field ion interaction 43.338992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68407E+00 rms(broyden)= 0.68404E+00 rms(prec ) = 0.70182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.8606 1.8606 1.0713 0.6410 0.6410 0.7346 0.3646 0.3646 0.3803 0.1281 0.2574 0.2281 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.97401571 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400865.47924043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.19083507 PAW double counting = 61649.91430176 -60027.43318108 entropy T*S EENTRO = -0.00851062 eigenvalues EBANDS = -2524.63662869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.43402710 eV energy without entropy = -391.42551648 energy(sigma->0) = -391.43119023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.2951861E+01 (-0.6101549E-01) number of electron 674.0000009 magnetization 40.9663477 augmentation part 200.4694183 magnetization 27.1517943 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.813567 electrons x Angstroem Tr[quadrupol] -14401.211294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019364 eV added-field ion interaction 36.272970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62148E+00 rms(broyden)= 0.62147E+00 rms(prec ) = 0.63748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 2.2804 1.7334 1.0371 1.0371 0.7381 0.7381 0.4521 0.3535 0.3535 0.3725 0.1281 0.2421 0.2324 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.90583146 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400856.51852340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.13349068 PAW double counting = 61682.70002899 -60061.21249317 entropy T*S EENTRO = -0.01205970 eigenvalues EBANDS = -2526.42654398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38588795 eV energy without entropy = -394.37382825 energy(sigma->0) = -394.38186805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11661 total energy-change (2. order) :-0.3651482E+01 (-0.1129234E+00) number of electron 674.0000009 magnetization 38.3282974 augmentation part 200.4513610 magnetization 25.8263361 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.804743 electrons x Angstroem Tr[quadrupol] -14401.843525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018946 eV added-field ion interaction 47.884819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62605E+00 rms(broyden)= 0.62603E+00 rms(prec ) = 0.68501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.5571 1.9166 1.0864 1.0864 0.7165 0.7165 0.5591 0.5591 0.3535 0.3535 0.1281 0.3102 0.2450 0.2312 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.51809876 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400855.86168204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78269755 PAW double counting = 61660.78247007 -60039.56486414 entropy T*S EENTRO = -0.01776130 eigenvalues EBANDS = -2539.72071017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.03737010 eV energy without entropy = -398.01960880 energy(sigma->0) = -398.03144967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.2301516E+01 (-0.5983549E-01) number of electron 674.0000009 magnetization 34.8110455 augmentation part 200.3803956 magnetization 23.2534440 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.734405 electrons x Angstroem Tr[quadrupol] -14402.580973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015779 eV added-field ion interaction 45.890667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68926E+00 rms(broyden)= 0.68925E+00 rms(prec ) = 0.79299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7689 3.0093 2.1045 1.2315 1.2315 0.6678 0.6678 0.6546 0.6546 0.3561 0.3561 0.1281 0.3263 0.1940 0.2532 0.2270 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.52711330 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400868.88043941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.30638092 PAW double counting = 61611.41157447 -59989.93863289 entropy T*S EENTRO = -0.01570385 eigenvalues EBANDS = -2525.79355999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.33888627 eV energy without entropy = -400.32318242 energy(sigma->0) = -400.33365165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12082 total energy-change (2. order) :-0.3000228E+01 (-0.8974532E-01) number of electron 674.0000009 magnetization 30.0619062 augmentation part 200.2621797 magnetization 19.7868349 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.587627 electrons x Angstroem Tr[quadrupol] -14403.835580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010102 eV added-field ion interaction 34.965695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72096E+00 rms(broyden)= 0.72095E+00 rms(prec ) = 0.88123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8709 4.4408 2.2950 1.3720 1.3720 0.6846 0.6846 0.7150 0.7150 0.4982 0.3547 0.3547 0.1281 0.3224 0.2450 0.2300 0.1936 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.60781867 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400895.56736121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.20697778 PAW double counting = 61530.66338862 -59908.70343096 entropy T*S EENTRO = -0.01874944 eigenvalues EBANDS = -2489.57213898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.33911435 eV energy without entropy = -403.32036491 energy(sigma->0) = -403.33286453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12866 total energy-change (2. order) :-0.3813490E+01 (-0.1498806E+00) number of electron 674.0000009 magnetization 25.5421538 augmentation part 200.0628478 magnetization 17.4071448 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.292960 electrons x Angstroem Tr[quadrupol] -14406.549410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002511 eV added-field ion interaction 15.683892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79397E+00 rms(broyden)= 0.79396E+00 rms(prec ) = 0.10109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 5.8457 2.4201 1.4446 1.4446 0.6933 0.6933 0.7326 0.7326 0.5223 0.3544 0.3544 0.1281 0.3274 0.2658 0.2360 0.2360 0.1936 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.33360696 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400947.63827725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41903031 PAW double counting = 61412.44789019 -59789.74808793 entropy T*S EENTRO = -0.02726120 eigenvalues EBANDS = -2419.98388652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15260427 eV energy without entropy = -407.12534307 energy(sigma->0) = -407.14351720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12413 total energy-change (2. order) :-0.2494598E+01 (-0.1027257E+00) number of electron 674.0000009 magnetization 24.3197432 augmentation part 199.9063780 magnetization 18.2476442 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.039386 electrons x Angstroem Tr[quadrupol] -14409.617764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 3.401180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76062E+00 rms(broyden)= 0.76061E+00 rms(prec ) = 0.96975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 5.9352 2.4310 1.4506 1.4506 0.6934 0.6934 0.7303 0.7303 0.5146 0.3543 0.3543 0.3267 0.1281 0.2574 0.2334 0.2334 0.1935 0.1852 0.0778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05336011 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401003.07968799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42461246 PAW double counting = 61306.90280580 -59683.60880940 entropy T*S EENTRO = -0.01771524 eigenvalues EBANDS = -2353.36614893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64720202 eV energy without entropy = -409.62948678 energy(sigma->0) = -409.64129694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.4434160E+00 (-0.8252203E-02) number of electron 674.0000008 magnetization 22.5978359 augmentation part 199.8763399 magnetization 17.0356698 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.004403 electrons x Angstroem Tr[quadrupol] -14410.395131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.459078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72524E+00 rms(broyden)= 0.72523E+00 rms(prec ) = 0.91999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 6.0709 2.4349 1.4592 1.4592 0.6906 0.6906 0.7274 0.7274 0.5053 0.3544 0.3544 0.2956 0.2956 0.1281 0.3263 0.2583 0.2356 0.2356 0.1938 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19314696 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401016.26102148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02993154 PAW double counting = 61284.56365899 -59661.19851375 entropy T*S EENTRO = -0.01606425 eigenvalues EBANDS = -2336.44613718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09061799 eV energy without entropy = -410.07455374 energy(sigma->0) = -410.08526324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.8013458E+00 (-0.1224858E-01) number of electron 674.0000008 magnetization 20.8537465 augmentation part 199.8560068 magnetization 16.0390704 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.178858 electrons x Angstroem Tr[quadrupol] -14411.560616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000936 eV added-field ion interaction -10.108985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79481E+00 rms(broyden)= 0.79481E+00 rms(prec ) = 0.10258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 6.2627 2.4400 1.4680 1.4680 0.6865 0.6865 0.7278 0.7278 0.5594 0.5594 0.5150 0.3545 0.3545 0.3272 0.1281 0.2711 0.2366 0.2366 0.1928 0.1928 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54230503 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401031.56664794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43962556 PAW double counting = 61260.59846653 -59637.25855180 entropy T*S EENTRO = -0.01073753 eigenvalues EBANDS = -2311.68080479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89196378 eV energy without entropy = -410.88122625 energy(sigma->0) = -410.88838460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.2229839E+00 (-0.9032590E-02) number of electron 674.0000008 magnetization 17.3890877 augmentation part 199.8352829 magnetization 13.2716309 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.311569 electrons x Angstroem Tr[quadrupol] -14413.092519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002840 eV added-field ion interaction -9.243320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77084E+00 rms(broyden)= 0.77084E+00 rms(prec ) = 0.99255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 6.8029 2.4477 1.4831 1.4831 1.0330 1.0330 0.6923 0.6923 0.7375 0.7375 0.5354 0.3546 0.3546 0.1281 0.3335 0.2889 0.2459 0.2459 0.2281 0.1941 0.1879 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40606510 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401048.12630263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28427795 PAW double counting = 61237.11297059 -59613.78300039 entropy T*S EENTRO = -0.01096607 eigenvalues EBANDS = -2296.04237339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11494767 eV energy without entropy = -411.10398160 energy(sigma->0) = -411.11129231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) :-0.7437322E+00 (-0.2266509E-01) number of electron 674.0000008 magnetization 12.2659878 augmentation part 199.7899532 magnetization 9.6351277 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.352302 electrons x Angstroem Tr[quadrupol] -14415.069816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003631 eV added-field ion interaction -24.116540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53543E+00 rms(broyden)= 0.53542E+00 rms(prec ) = 0.58767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 7.6227 2.4395 1.5136 1.5136 1.3991 1.3991 0.6959 0.6959 0.7519 0.7519 0.5103 0.3547 0.3547 0.1281 0.3391 0.3238 0.3238 0.2316 0.2435 0.2435 0.1939 0.1864 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.53205483 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401082.93041668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37375631 PAW double counting = 61191.94302137 -59568.54996672 entropy T*S EENTRO = 0.00028681 eigenvalues EBANDS = -2246.27179698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85867988 eV energy without entropy = -411.85896669 energy(sigma->0) = -411.85877549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13143 total energy-change (2. order) :-0.2288667E+01 (-0.2910551E-01) number of electron 674.0000008 magnetization 7.6027387 augmentation part 199.7063565 magnetization 5.8457150 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.595199 electrons x Angstroem Tr[quadrupol] -14418.282898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010364 eV added-field ion interaction -26.536984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47780E+00 rms(broyden)= 0.47770E+00 rms(prec ) = 0.55474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 10.5134 2.2110 1.7289 1.7289 1.3979 1.3979 0.7007 0.7007 0.7850 0.6697 0.6697 0.4942 0.4942 0.3543 0.3543 0.1281 0.3150 0.3150 0.2424 0.2424 0.2293 0.1939 0.1864 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.10487696 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401114.37666757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25996497 PAW double counting = 61137.94773326 -59514.58754935 entropy T*S EENTRO = 0.01612410 eigenvalues EBANDS = -2212.55621007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14734652 eV energy without entropy = -414.16347062 energy(sigma->0) = -414.15272122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13088 total energy-change (2. order) :-0.4128178E+00 (-0.2211513E-01) number of electron 674.0000008 magnetization 6.7395243 augmentation part 199.9107581 magnetization 5.5888715 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.655589 electrons x Angstroem Tr[quadrupol] -14419.097203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012574 eV added-field ion interaction -46.833765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44511E+00 rms(broyden)= 0.44506E+00 rms(prec ) = 0.49463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 12.9185 1.9801 1.8285 1.8285 1.3880 1.3880 0.8456 0.8456 0.7014 0.7014 0.6793 0.5521 0.4823 0.3544 0.3544 0.3649 0.1281 0.3078 0.2893 0.2414 0.2414 0.2292 0.1939 0.1863 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.80588637 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401117.61893701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85914499 PAW double counting = 61117.34631078 -59494.44733888 entropy T*S EENTRO = 0.00293635 eigenvalues EBANDS = -2188.55254808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56016431 eV energy without entropy = -414.56310066 energy(sigma->0) = -414.56114309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.9670565E-01 (-0.1117620E-01) number of electron 674.0000008 magnetization 5.3889954 augmentation part 199.9246003 magnetization 4.4878563 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.642650 electrons x Angstroem Tr[quadrupol] -14419.141171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012082 eV added-field ion interaction -53.579147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38122E+00 rms(broyden)= 0.38121E+00 rms(prec ) = 0.41061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 15.9461 1.9657 1.9657 1.8144 1.5066 1.5066 1.0102 1.0102 0.6983 0.6983 0.6450 0.6450 0.4501 0.4501 0.3545 0.3545 0.1281 0.3171 0.3171 0.2432 0.2432 0.2299 0.1939 0.1858 0.1906 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.06099589 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401118.85001009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68107705 PAW double counting = 61175.80859901 -59553.46393278 entropy T*S EENTRO = 0.00952970 eigenvalues EBANDS = -2179.94750991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65686996 eV energy without entropy = -414.66639965 energy(sigma->0) = -414.66004652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) :-0.5638865E+00 (-0.8963290E-02) number of electron 674.0000008 magnetization 3.6626697 augmentation part 199.8719227 magnetization 2.9060166 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.783877 electrons x Angstroem Tr[quadrupol] -14421.065479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017976 eV added-field ion interaction -39.626804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29843E+00 rms(broyden)= 0.29841E+00 rms(prec ) = 0.32616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 18.8433 2.1048 2.1048 1.7459 1.6073 1.6073 1.1121 1.1121 0.6980 0.6980 0.6695 0.6695 0.4764 0.4764 0.3544 0.3544 0.1281 0.3485 0.3044 0.3044 0.2417 0.2417 0.2292 0.1939 0.1863 0.1658 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.00744501 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401127.67843214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04001087 PAW double counting = 61225.89276920 -59603.88896388 entropy T*S EENTRO = 0.00493725 eigenvalues EBANDS = -2184.64290394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22075646 eV energy without entropy = -415.22569372 energy(sigma->0) = -415.22240221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.3471526E+00 (-0.6399320E-02) number of electron 674.0000008 magnetization 2.8020830 augmentation part 199.8982793 magnetization 2.3572863 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.790490 electrons x Angstroem Tr[quadrupol] -14420.910424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018281 eV added-field ion interaction -54.112294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21857E+00 rms(broyden)= 0.21856E+00 rms(prec ) = 0.24523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 20.9302 2.2840 2.2840 1.5877 1.5877 1.6778 1.2177 1.2177 0.6994 0.6994 0.7264 0.7264 0.5339 0.4637 0.4637 0.3543 0.3543 0.1281 0.3271 0.3271 0.2616 0.2400 0.2400 0.2284 0.1939 0.1863 0.1659 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.52165022 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401121.88694178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53133652 PAW double counting = 61249.21759080 -59627.30177345 entropy T*S EENTRO = 0.00393062 eigenvalues EBANDS = -2175.69808321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56790909 eV energy without entropy = -415.57183971 energy(sigma->0) = -415.56921930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.2993372E+00 (-0.3362763E-02) number of electron 674.0000008 magnetization 2.1679472 augmentation part 199.9538473 magnetization 1.8935775 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.755047 electrons x Angstroem Tr[quadrupol] -14420.394495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016678 eV added-field ion interaction -56.191580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23534E+00 rms(broyden)= 0.23533E+00 rms(prec ) = 0.29197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 22.0901 2.3979 2.3979 1.5663 1.5663 1.6195 1.3042 1.3042 0.6990 0.6990 0.7758 0.7758 0.5574 0.4915 0.4915 0.3544 0.3544 0.3785 0.1281 0.3087 0.3087 0.2557 0.2402 0.2402 0.2287 0.1939 0.1863 0.1656 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.44396708 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401100.62110259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08356348 PAW double counting = 61254.94553769 -59633.04686860 entropy T*S EENTRO = 0.00360217 eigenvalues EBANDS = -2194.72032673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86724633 eV energy without entropy = -415.87084850 energy(sigma->0) = -415.86844705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.7818258E-01 (-0.1973602E-02) number of electron 674.0000008 magnetization 2.0531488 augmentation part 200.0035775 magnetization 1.8920595 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.714769 electrons x Angstroem Tr[quadrupol] -14419.666167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014946 eV added-field ion interaction -55.326638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21636E+00 rms(broyden)= 0.21635E+00 rms(prec ) = 0.27656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 22.4804 2.5010 2.5010 1.5594 1.5594 1.6034 1.4121 1.4121 0.8267 0.8267 0.6970 0.6970 0.6072 0.6072 0.4752 0.4752 0.3544 0.3544 0.1281 0.3381 0.3107 0.3107 0.2463 0.2402 0.2402 0.2282 0.1939 0.1863 0.1656 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.31064143 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401076.52921511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83045727 PAW double counting = 61260.80270541 -59638.99427939 entropy T*S EENTRO = 0.00328853 eigenvalues EBANDS = -2219.41340823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94542891 eV energy without entropy = -415.94871744 energy(sigma->0) = -415.94652508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.8261018E-01 (-0.1230424E-02) number of electron 674.0000008 magnetization 2.0668766 augmentation part 200.0363991 magnetization 1.8990675 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.665196 electrons x Angstroem Tr[quadrupol] -14418.692850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012945 eV added-field ion interaction -51.489483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15302E+00 rms(broyden)= 0.15301E+00 rms(prec ) = 0.18686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 22.5884 2.6093 2.6093 1.5265 1.5265 1.6015 1.4816 1.4816 0.8799 0.8799 0.6970 0.6970 0.6353 0.6353 0.4961 0.4961 0.3544 0.3544 0.3661 0.1281 0.3159 0.3159 0.2659 0.2395 0.2395 0.2411 0.2280 0.1939 0.1863 0.1655 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.14979772 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401050.83970561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59284262 PAW double counting = 61273.67260600 -59651.99398198 entropy T*S EENTRO = 0.00238861 eigenvalues EBANDS = -2248.65636762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02803908 eV energy without entropy = -416.03042770 energy(sigma->0) = -416.02883529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.1630105E+00 (-0.6699264E-03) number of electron 674.0000008 magnetization 2.0023309 augmentation part 200.0586857 magnetization 1.8094563 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.620017 electrons x Angstroem Tr[quadrupol] -14417.865383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011246 eV added-field ion interaction -47.992357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12009E+00 rms(broyden)= 0.12009E+00 rms(prec ) = 0.13783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 22.7006 2.6381 2.6381 1.5252 1.5252 1.6205 1.4725 1.4725 0.8968 0.8968 0.6971 0.6971 0.6178 0.6178 0.5187 0.5187 0.3544 0.3544 0.3693 0.1281 0.3211 0.3211 0.2875 0.2501 0.2397 0.2397 0.2285 0.1939 0.1655 0.1708 0.1857 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.64862205 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401030.21712287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33545064 PAW double counting = 61282.56966560 -59660.97156115 entropy T*S EENTRO = 0.00192565 eigenvalues EBANDS = -2272.60241071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19104961 eV energy without entropy = -416.19297526 energy(sigma->0) = -416.19169149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.8529102E-01 (-0.2344776E-03) number of electron 674.0000008 magnetization 1.7051008 augmentation part 200.0691377 magnetization 1.5167745 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.599780 electrons x Angstroem Tr[quadrupol] -14417.556169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010524 eV added-field ion interaction -44.636457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10331E+00 rms(broyden)= 0.10331E+00 rms(prec ) = 0.11802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 23.0128 2.6764 2.6764 1.5467 1.5467 1.6563 1.4240 1.4240 0.8860 0.8860 0.6987 0.6987 0.6774 0.6774 0.5453 0.5453 0.3544 0.3544 0.4227 0.4227 0.1281 0.3217 0.3217 0.2989 0.2414 0.2414 0.2410 0.2283 0.1939 0.1863 0.1655 0.1706 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.00524452 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401019.96768674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20982277 PAW double counting = 61283.59886503 -59662.01916212 entropy T*S EENTRO = 0.00208413 eigenvalues EBANDS = -2286.14988938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27634063 eV energy without entropy = -416.27842476 energy(sigma->0) = -416.27703534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.6391323E-01 (-0.2095865E-03) number of electron 674.0000008 magnetization 1.1893526 augmentation part 200.0833376 magnetization 1.0565498 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.573297 electrons x Angstroem Tr[quadrupol] -14417.175945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009615 eV added-field ion interaction -42.665543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10659E+00 rms(broyden)= 0.10659E+00 rms(prec ) = 0.13073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 23.4835 2.7876 2.7876 1.6239 1.6239 1.7333 1.3873 1.3873 0.9728 0.9728 0.8327 0.8327 0.6987 0.6987 0.5728 0.5728 0.4672 0.4672 0.3544 0.3544 0.3605 0.1281 0.3160 0.3160 0.2788 0.2406 0.2406 0.2413 0.2284 0.1939 0.1863 0.1706 0.1655 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.97706700 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -401008.86941071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09991637 PAW double counting = 61278.87887018 -59657.30104284 entropy T*S EENTRO = 0.00217671 eigenvalues EBANDS = -2299.17221174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34025386 eV energy without entropy = -416.34243056 energy(sigma->0) = -416.34097942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11931 total energy-change (2. order) :-0.6454230E-01 (-0.5391376E-03) number of electron 674.0000008 magnetization 1.0322581 augmentation part 200.1124231 magnetization 0.9832611 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.511487 electrons x Angstroem Tr[quadrupol] -14416.187724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007654 eV added-field ion interaction -36.539485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92767E-01 rms(broyden)= 0.92766E-01 rms(prec ) = 0.11817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 23.5009 2.8681 2.8681 1.8013 1.6228 1.6228 1.4894 1.4894 1.0371 1.0371 0.8614 0.8614 0.6976 0.6976 0.5960 0.5960 0.5074 0.5074 0.3544 0.3544 0.4042 0.1281 0.3299 0.3150 0.2994 0.2740 0.2416 0.2416 0.2379 0.2283 0.1939 0.1863 0.1706 0.1655 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.10508713 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400981.25859724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90925825 PAW double counting = 61276.58627328 -59655.06743423 entropy T*S EENTRO = 0.00175101 eigenvalues EBANDS = -2332.72551553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40479615 eV energy without entropy = -416.40654716 energy(sigma->0) = -416.40537982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.9523159E-01 (-0.4527663E-03) number of electron 674.0000008 magnetization 1.0812594 augmentation part 200.1232950 magnetization 1.0411259 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.452247 electrons x Angstroem Tr[quadrupol] -14415.150564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005983 eV added-field ion interaction -30.958169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75591E-01 rms(broyden)= 0.75590E-01 rms(prec ) = 0.92984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 23.3807 3.0125 3.0125 1.8220 1.6135 1.6135 1.6620 1.6620 1.1040 1.1040 0.8987 0.8987 0.6974 0.6974 0.6445 0.6445 0.5202 0.5202 0.4501 0.3544 0.3544 0.3500 0.1281 0.3117 0.3117 0.2932 0.2429 0.2400 0.2400 0.1939 0.2289 0.2233 0.1863 0.1706 0.1655 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.68807292 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400956.55880314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71747365 PAW double counting = 61280.82978243 -59659.34876930 entropy T*S EENTRO = 0.00184222 eigenvalues EBANDS = -2362.87400770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50002774 eV energy without entropy = -416.50186997 energy(sigma->0) = -416.50064182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12390 total energy-change (2. order) :-0.1484871E+00 (-0.7035821E-03) number of electron 674.0000008 magnetization 1.1363918 augmentation part 200.1283086 magnetization 1.0533229 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.369974 electrons x Angstroem Tr[quadrupol] -14413.754528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004004 eV added-field ion interaction -23.118495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66385E-01 rms(broyden)= 0.66383E-01 rms(prec ) = 0.77875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 23.3075 3.1027 3.1027 2.0681 1.6173 1.6173 1.7049 1.7049 1.1379 1.1379 0.9558 0.9558 0.6976 0.6976 0.6817 0.6817 0.5211 0.5211 0.4993 0.3544 0.3544 0.3825 0.1281 0.3344 0.3084 0.3084 0.2723 0.2409 0.2409 0.2394 0.2283 0.1939 0.1863 0.1814 0.1706 0.1655 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.52972553 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400925.60673644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47395244 PAW double counting = 61289.85534771 -59668.40388992 entropy T*S EENTRO = 0.00086231 eigenvalues EBANDS = -2401.54215762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64851482 eV energy without entropy = -416.64937713 energy(sigma->0) = -416.64880226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12509 total energy-change (2. order) :-0.7985204E-01 (-0.7688781E-03) number of electron 674.0000008 magnetization 0.9344834 augmentation part 200.1354504 magnetization 0.8056703 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.285425 electrons x Angstroem Tr[quadrupol] -14412.287350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002383 eV added-field ion interaction -15.280490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46185E-01 rms(broyden)= 0.46182E-01 rms(prec ) = 0.49323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 23.4308 4.3998 2.3815 2.3815 1.6175 1.6175 1.5351 1.5351 1.4590 1.1601 1.1601 0.6979 0.6979 0.7588 0.7318 0.7318 0.5752 0.5752 0.4612 0.4612 0.3544 0.3544 0.3590 0.1281 0.3153 0.3153 0.2926 0.2590 0.2413 0.2413 0.2386 0.2283 0.1939 0.1863 0.1707 0.1707 0.1655 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.36935159 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400893.88945887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30301753 PAW double counting = 61296.71998159 -59675.28535980 entropy T*S EENTRO = 0.00123285 eigenvalues EBANDS = -2440.99151292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72836686 eV energy without entropy = -416.72959971 energy(sigma->0) = -416.72877781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.7754056E-01 (-0.5236503E-03) number of electron 674.0000008 magnetization 0.7211749 augmentation part 200.1551940 magnetization 0.5991236 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.238311 electrons x Angstroem Tr[quadrupol] -14410.516701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001661 eV added-field ion interaction -21.290608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50019E-01 rms(broyden)= 0.50017E-01 rms(prec ) = 0.62299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 23.4517 5.2406 2.5610 2.5610 1.6255 1.6255 1.7174 1.4197 1.4197 1.1625 1.1625 0.6978 0.6978 0.7904 0.7904 0.6834 0.6834 0.6597 0.5032 0.5032 0.3544 0.3544 0.3894 0.1281 0.3434 0.3169 0.3169 0.2831 0.2523 0.2416 0.2416 0.2380 0.2282 0.1939 0.1863 0.1705 0.1705 0.1655 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35995573 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400866.26236796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14775620 PAW double counting = 61298.27799367 -59676.88589917 entropy T*S EENTRO = 0.00090719 eigenvalues EBANDS = -2462.48863425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80590742 eV energy without entropy = -416.80681461 energy(sigma->0) = -416.80620982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11751 total energy-change (2. order) :-0.4962539E-01 (-0.4200278E-03) number of electron 674.0000008 magnetization 0.5686548 augmentation part 200.1726184 magnetization 0.4636691 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.186399 electrons x Angstroem Tr[quadrupol] -14409.208578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction -18.877368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77395E-01 rms(broyden)= 0.77394E-01 rms(prec ) = 0.10395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 23.4130 6.0929 2.5854 2.5854 1.9663 1.6164 1.6164 1.4991 1.4991 1.0578 1.0578 0.8830 0.8830 0.6976 0.6976 0.7206 0.7206 0.6014 0.5391 0.5391 0.3544 0.3544 0.3932 0.1281 0.3531 0.3531 0.3055 0.3055 0.2838 0.2283 0.2498 0.2410 0.2410 0.2379 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.77384093 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400840.82885534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04789776 PAW double counting = 61300.40673931 -59679.06647054 entropy T*S EENTRO = 0.00075893 eigenvalues EBANDS = -2490.23382505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85553282 eV energy without entropy = -416.85629174 energy(sigma->0) = -416.85578579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.5398891E-01 (-0.2475289E-03) number of electron 674.0000008 magnetization 0.3177057 augmentation part 200.1790104 magnetization 0.2306122 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.107262 electrons x Angstroem Tr[quadrupol] -14408.794565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -6.062385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44109E-01 rms(broyden)= 0.44106E-01 rms(prec ) = 0.51678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 23.6174 8.2015 2.6290 2.6290 2.0845 1.5885 1.5885 1.6314 1.6314 1.0222 1.0222 0.9456 0.9456 0.6978 0.6978 0.7816 0.7816 0.5872 0.5872 0.5230 0.5230 0.3544 0.3544 0.4109 0.3623 0.1281 0.3166 0.3166 0.3024 0.2752 0.2283 0.2459 0.2412 0.2412 0.2378 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.58950342 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400826.11081213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98301705 PAW double counting = 61303.70072610 -59682.39349112 entropy T*S EENTRO = 0.00099041 eigenvalues EBANDS = -2517.72383664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90952173 eV energy without entropy = -416.91051214 energy(sigma->0) = -416.90985187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12008 total energy-change (2. order) :-0.1373256E+00 (-0.4029492E-03) number of electron 674.0000008 magnetization 0.0738210 augmentation part 200.1859986 magnetization 0.0263084 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.079548 electrons x Angstroem Tr[quadrupol] -14407.752503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -6.157432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69487E-01 rms(broyden)= 0.69486E-01 rms(prec ) = 0.90331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 23.9406 9.1013 2.7270 2.7270 2.1175 1.6997 1.6997 1.5790 1.5790 1.0162 1.0162 0.9964 0.9964 0.6978 0.6978 0.8277 0.8277 0.6275 0.6275 0.5119 0.5119 0.4919 0.3544 0.3544 0.3733 0.1281 0.3268 0.3268 0.3106 0.2794 0.2652 0.2284 0.2457 0.2399 0.2399 0.2365 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49460832 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400808.40040640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82362110 PAW double counting = 61308.15117487 -59686.89478437 entropy T*S EENTRO = 0.00051248 eigenvalues EBANDS = -2535.26595450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04684733 eV energy without entropy = -417.04735981 energy(sigma->0) = -417.04701816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.4341888E-01 (-0.1581943E-03) number of electron 674.0000008 magnetization -0.1177996 augmentation part 200.1850611 magnetization -0.1142486 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.090487 electrons x Angstroem Tr[quadrupol] -14407.570082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -8.084036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62532E-01 rms(broyden)= 0.62532E-01 rms(prec ) = 0.82939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 24.2056 9.3359 2.8896 2.8896 2.0295 1.7629 1.7629 1.5798 1.5798 1.0965 1.0965 1.0444 1.0444 0.8568 0.8568 0.6978 0.6978 0.6598 0.6598 0.5548 0.5047 0.5047 0.3544 0.3544 0.3630 0.3521 0.3521 0.1281 0.3167 0.3004 0.3004 0.2677 0.2283 0.2457 0.2408 0.2408 0.2370 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56794953 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400807.52056330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79444631 PAW double counting = 61308.27392320 -59687.02269440 entropy T*S EENTRO = 0.00048840 eigenvalues EBANDS = -2534.22819713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09026622 eV energy without entropy = -417.09075462 energy(sigma->0) = -417.09042902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.1835330E-01 (-0.1645667E-03) number of electron 674.0000008 magnetization -0.1773880 augmentation part 200.1786661 magnetization -0.1298346 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.110001 electrons x Angstroem Tr[quadrupol] -14407.766045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -10.155599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36436E-01 rms(broyden)= 0.36436E-01 rms(prec ) = 0.46195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 24.3084 9.5143 2.9834 2.9834 1.9641 1.8287 1.8287 1.5812 1.5812 1.1354 1.1354 1.1143 1.1143 0.8649 0.8649 0.6977 0.6977 0.6660 0.6660 0.5237 0.5237 0.4951 0.4951 0.3544 0.3544 0.4059 0.1281 0.3440 0.3440 0.3066 0.3066 0.2811 0.2590 0.2283 0.2404 0.2404 0.2443 0.2368 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.49627261 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400813.99526152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80542552 PAW double counting = 61306.78588474 -59685.51375901 entropy T*S EENTRO = 0.00070656 eigenvalues EBANDS = -2525.73226959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10861952 eV energy without entropy = -417.10932608 energy(sigma->0) = -417.10885504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.9636166E-02 (-0.6828003E-04) number of electron 674.0000008 magnetization -0.2284634 augmentation part 200.1741292 magnetization -0.1677982 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.123994 electrons x Angstroem Tr[quadrupol] -14407.892580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -11.817454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24022E-01 rms(broyden)= 0.24022E-01 rms(prec ) = 0.28554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 24.3396 8.2143 2.7021 2.4179 1.7747 1.7747 1.4517 1.4517 1.2497 1.2497 0.9961 0.9961 0.7642 0.7642 0.6072 0.6072 0.6237 0.6237 0.5363 0.5363 0.0953 0.3715 0.3715 0.3628 0.1712 0.1701 0.1655 0.1663 0.1937 0.1863 0.3147 0.3147 0.3110 0.2809 0.2750 0.2342 0.2500 0.2442 0.2442 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83432165 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400818.52151848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81189832 PAW double counting = 61305.48050281 -59684.19172338 entropy T*S EENTRO = 0.00090608 eigenvalues EBANDS = -2519.57702385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11825568 eV energy without entropy = -417.11916176 energy(sigma->0) = -417.11855771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) : 0.3388792E-01 (-0.1560920E-03) number of electron 674.0000008 magnetization -0.1355582 augmentation part 200.1640998 magnetization -0.0617113 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.157105 electrons x Angstroem Tr[quadrupol] -14408.368818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000722 eV added-field ion interaction -14.973141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15252E-01 rms(broyden)= 0.15250E-01 rms(prec ) = 0.16075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 24.1724 8.8897 2.7123 2.3299 1.7237 1.7237 1.2473 1.2473 1.3533 1.3533 1.0702 1.0702 0.8057 0.8057 0.8671 0.8671 0.5913 0.5913 0.5366 0.5366 0.5029 0.0899 0.3627 0.3627 0.3413 0.3133 0.3133 0.3050 0.2994 0.1937 0.1863 0.1712 0.1701 0.1655 0.1662 0.2703 0.2348 0.2414 0.2475 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.67836187 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400831.53621496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88136200 PAW double counting = 61300.42345049 -59679.09551142 entropy T*S EENTRO = 0.00118829 eigenvalues EBANDS = -2503.48138520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08436776 eV energy without entropy = -417.08555605 energy(sigma->0) = -417.08476386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.2274835E-01 (-0.4884738E-04) number of electron 674.0000008 magnetization -0.0278232 augmentation part 200.1584137 magnetization 0.0228491 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.165877 electrons x Angstroem Tr[quadrupol] -14408.378219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction -15.809179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10767E-01 rms(broyden)= 0.10766E-01 rms(prec ) = 0.11335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 24.0526 9.5325 2.7074 2.3348 1.5923 1.5923 1.7379 1.7379 1.3974 1.3974 1.4050 0.9225 0.9225 0.8172 0.7987 0.7987 0.5764 0.5764 0.5543 0.5543 0.5397 0.0945 0.4110 0.3622 0.3510 0.3510 0.1713 0.1701 0.1655 0.1663 0.1863 0.1937 0.3136 0.3136 0.3126 0.2894 0.2690 0.2345 0.2444 0.2444 0.2465 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84224182 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400833.47829050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86471152 PAW double counting = 61300.74803971 -59679.40718784 entropy T*S EENTRO = 0.00115212 eigenvalues EBANDS = -2500.72216411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10711611 eV energy without entropy = -417.10826822 energy(sigma->0) = -417.10750014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.3488373E-01 (-0.8027750E-04) number of electron 674.0000008 magnetization 0.0090297 augmentation part 200.1522404 magnetization 0.0311853 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.180425 electrons x Angstroem Tr[quadrupol] -14408.433432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction -16.657425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85635E-02 rms(broyden)= 0.85615E-02 rms(prec ) = 0.10880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 24.0305 9.9650 2.7619 2.4033 1.9218 1.9218 1.6744 1.6744 1.4399 1.4399 1.4633 0.9313 0.9313 0.8494 0.7643 0.7643 0.6129 0.6129 0.5408 0.5408 0.5432 0.5432 0.0957 0.1713 0.1701 0.1655 0.1663 0.1863 0.1937 0.3640 0.3640 0.3532 0.3115 0.3115 0.3200 0.3113 0.2916 0.2697 0.2347 0.2466 0.2425 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99384855 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400836.46562414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83651948 PAW double counting = 61300.11085771 -59678.75532289 entropy T*S EENTRO = 0.00112202 eigenvalues EBANDS = -2496.90778175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14199983 eV energy without entropy = -417.14312185 energy(sigma->0) = -417.14237384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.2870398E-01 (-0.4387123E-04) number of electron 674.0000008 magnetization 0.0203278 augmentation part 200.1508412 magnetization 0.0286443 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.196073 electrons x Angstroem Tr[quadrupol] -14408.531316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction -17.517071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83924E-02 rms(broyden)= 0.83907E-02 rms(prec ) = 0.11833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 23.9428 10.4293 2.9110 2.3660 1.9487 1.9487 1.6995 1.6995 1.7338 1.4619 1.4619 0.9311 0.9311 0.8790 0.7530 0.7530 0.6899 0.6899 0.5703 0.5703 0.5462 0.5462 0.4737 0.0958 0.3614 0.3614 0.3548 0.1713 0.1701 0.1655 0.1663 0.1863 0.1937 0.3132 0.3132 0.3117 0.2966 0.2876 0.2690 0.2347 0.2465 0.2444 0.2444 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.13402981 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400839.57165672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81119955 PAW double counting = 61297.99496807 -59676.63110952 entropy T*S EENTRO = 0.00112294 eigenvalues EBANDS = -2492.95363912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17070381 eV energy without entropy = -417.17182675 energy(sigma->0) = -417.17107812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10049 total energy-change (2. order) :-0.1245129E-01 (-0.1568495E-04) number of electron 674.0000008 magnetization 0.0420094 augmentation part 200.1511213 magnetization 0.0445736 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.204760 electrons x Angstroem Tr[quadrupol] -14408.612997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction -17.682190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71059E-02 rms(broyden)= 0.71053E-02 rms(prec ) = 0.10008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 16.3563 9.4857 2.6103 2.6103 1.6084 1.6084 1.9198 1.5798 1.5798 1.0325 1.0325 0.8539 0.8539 0.7792 0.6125 0.6125 0.6187 0.5618 0.5618 0.4942 0.0912 0.3687 0.3687 0.1713 0.1654 0.1695 0.1663 0.1863 0.3358 0.3358 0.2135 0.3163 0.3069 0.2997 0.2777 0.2747 0.2350 0.2440 0.2440 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.96880923 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400841.30849577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80108240 PAW double counting = 61296.30636313 -59674.93538604 entropy T*S EENTRO = 0.00116485 eigenvalues EBANDS = -2491.06107408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18315510 eV energy without entropy = -417.18431995 energy(sigma->0) = -417.18354339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8216 total energy-change (2. order) :-0.3637696E-02 (-0.4498614E-05) number of electron 674.0000008 magnetization 0.0163152 augmentation part 200.1514398 magnetization 0.0137799 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.205345 electrons x Angstroem Tr[quadrupol] -14408.622813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001234 eV added-field ion interaction -17.732704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49721E-02 rms(broyden)= 0.49719E-02 rms(prec ) = 0.67175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 16.5278 9.8544 2.5983 2.5983 2.0622 1.6085 1.6085 1.6198 1.6198 1.0589 1.0589 0.9136 0.9136 0.7290 0.6280 0.6280 0.6389 0.6389 0.6172 0.0822 0.4409 0.4409 0.1654 0.1663 0.1711 0.1695 0.1863 0.3685 0.3605 0.2139 0.3421 0.3246 0.3058 0.3058 0.3068 0.2771 0.2646 0.2352 0.2441 0.2441 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.91828824 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400841.42639922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79984146 PAW double counting = 61296.26487921 -59674.88970324 entropy T*S EENTRO = 0.00114080 eigenvalues EBANDS = -2490.89922121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18679280 eV energy without entropy = -417.18793360 energy(sigma->0) = -417.18717306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8028 total energy-change (2. order) :-0.3230932E-02 (-0.4070078E-05) number of electron 674.0000008 magnetization -0.0062446 augmentation part 200.1528938 magnetization -0.0047758 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.204148 electrons x Angstroem Tr[quadrupol] -14408.632974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001219 eV added-field ion interaction -17.020296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31403E-02 rms(broyden)= 0.31399E-02 rms(prec ) = 0.40802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 16.9459 9.9312 2.6135 2.6135 2.1277 1.6289 1.6289 1.7157 1.7157 1.2751 1.0729 0.9598 0.9598 0.7613 0.7613 0.6131 0.6131 0.6196 0.6196 0.0861 0.4684 0.4684 0.3876 0.1654 0.1663 0.1712 0.1695 0.1863 0.3634 0.2127 0.3496 0.3357 0.3129 0.3129 0.3086 0.2910 0.2758 0.2352 0.2557 0.2437 0.2437 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.63070999 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400840.81356413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79600182 PAW double counting = 61295.52180756 -59674.14351397 entropy T*S EENTRO = 0.00117148 eigenvalues EBANDS = -2492.22701765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19002373 eV energy without entropy = -417.19119521 energy(sigma->0) = -417.19041422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7897 total energy-change (2. order) :-0.1975595E-02 (-0.3912359E-05) number of electron 674.0000008 magnetization -0.0079946 augmentation part 200.1544313 magnetization -0.0032672 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.206037 electrons x Angstroem Tr[quadrupol] -14408.652762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001242 eV added-field ion interaction -17.177723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22715E-02 rms(broyden)= 0.22709E-02 rms(prec ) = 0.25612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 17.1728 9.9039 2.8922 2.5678 2.1914 1.5961 1.5961 1.7775 1.7775 1.5927 1.0312 0.9567 0.9567 0.8089 0.8089 0.6207 0.6207 0.6297 0.5756 0.5060 0.5060 0.0926 0.4489 0.3717 0.3562 0.3562 0.3496 0.1711 0.1696 0.1654 0.1664 0.1863 0.2114 0.3166 0.3075 0.3002 0.2877 0.2763 0.2352 0.2501 0.2441 0.2441 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.47326096 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400840.98630496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79455197 PAW double counting = 61294.78433959 -59673.40254932 entropy T*S EENTRO = 0.00119231 eigenvalues EBANDS = -2491.90087104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19199932 eV energy without entropy = -417.19319164 energy(sigma->0) = -417.19239676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6957 total energy-change (2. order) :-0.8174777E-03 (-0.1830533E-05) number of electron 674.0000008 magnetization -0.0029008 augmentation part 200.1548017 magnetization 0.0014263 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.209707 electrons x Angstroem Tr[quadrupol] -14408.696223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction -17.483763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16575E-02 rms(broyden)= 0.16571E-02 rms(prec ) = 0.18445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 17.1767 9.9765 3.4280 2.5011 2.3315 1.6228 1.6228 1.7861 1.7861 1.6934 1.0251 0.9078 0.9078 0.9276 0.9276 0.6255 0.6255 0.6489 0.6179 0.6179 0.4956 0.4956 0.0897 0.3905 0.3657 0.3657 0.1654 0.1663 0.1712 0.1696 0.1863 0.2115 0.3458 0.3150 0.3084 0.3084 0.2991 0.2784 0.2722 0.2352 0.2440 0.2440 0.2466 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.16717609 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400841.83812593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79529445 PAW double counting = 61294.58833762 -59673.20478427 entropy T*S EENTRO = 0.00120195 eigenvalues EBANDS = -2490.74629788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19281680 eV energy without entropy = -417.19401875 energy(sigma->0) = -417.19321745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6993 total energy-change (2. order) :-0.7207322E-03 (-0.1489400E-05) number of electron 674.0000008 magnetization -0.0004878 augmentation part 200.1544577 magnetization 0.0023043 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.214125 electrons x Angstroem Tr[quadrupol] -14408.706410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction -18.490952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15174E-02 rms(broyden)= 0.15170E-02 rms(prec ) = 0.20969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 12.3387 8.4925 2.6328 2.3882 2.3882 1.5862 1.5862 1.8342 1.8342 1.3096 0.9049 0.9049 0.8257 0.8257 0.6677 0.6677 0.5882 0.5882 0.5104 0.5104 0.0619 0.4010 0.3815 0.3608 0.1868 0.1655 0.1662 0.1699 0.1707 0.3325 0.3156 0.3061 0.2980 0.2751 0.2690 0.2353 0.2388 0.2444 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.15993252 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400842.85688261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79634956 PAW double counting = 61294.71091467 -59673.32670146 entropy T*S EENTRO = 0.00119410 eigenvalues EBANDS = -2488.72272549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19353753 eV energy without entropy = -417.19473164 energy(sigma->0) = -417.19393557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6477 total energy-change (2. order) :-0.6044311E-03 (-0.7861493E-06) number of electron 674.0000008 magnetization -0.0011158 augmentation part 200.1539348 magnetization 0.0009174 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.215858 electrons x Angstroem Tr[quadrupol] -14408.683894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction -19.284634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17153E-02 rms(broyden)= 0.17150E-02 rms(prec ) = 0.25006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 12.8176 8.5011 2.6640 2.4403 2.4403 1.5971 1.5971 1.8674 1.8674 1.6052 0.9614 0.8554 0.8554 0.7844 0.7844 0.6870 0.6436 0.5854 0.5854 0.5060 0.0619 0.4065 0.3818 0.3609 0.1868 0.1655 0.1662 0.1699 0.1707 0.3329 0.3156 0.3034 0.3034 0.2935 0.2750 0.2689 0.2351 0.2376 0.2458 0.2458 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.36622806 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400843.21618151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79648130 PAW double counting = 61294.87761439 -59673.49359954 entropy T*S EENTRO = 0.00119283 eigenvalues EBANDS = -2487.57025867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19414197 eV energy without entropy = -417.19533479 energy(sigma->0) = -417.19453957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5823 total energy-change (2. order) :-0.4559947E-03 (-0.6878695E-06) number of electron 674.0000008 magnetization -0.0003019 augmentation part 200.1538082 magnetization 0.0013791 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.217835 electrons x Angstroem Tr[quadrupol] -14408.706834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction -19.461236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12993E-02 rms(broyden)= 0.12989E-02 rms(prec ) = 0.18657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 12.9085 8.6374 2.6637 2.5005 2.3660 1.5983 1.5983 1.8794 1.8794 1.8389 1.0284 0.8618 0.8618 0.8464 0.8464 0.7135 0.6397 0.5910 0.5910 0.5164 0.0610 0.4308 0.4173 0.3819 0.3614 0.1868 0.1655 0.1662 0.1696 0.1709 0.3334 0.3153 0.3065 0.2985 0.2750 0.2713 0.2692 0.2344 0.2362 0.2459 0.2455 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18960101 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400843.75484813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79717452 PAW double counting = 61295.02083838 -59673.63768431 entropy T*S EENTRO = 0.00119271 eigenvalues EBANDS = -2486.85525332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19459796 eV energy without entropy = -417.19579067 energy(sigma->0) = -417.19499553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4386 total energy-change (2. order) :-0.2491652E-03 (-0.2476030E-06) number of electron 674.0000008 magnetization -0.0019718 augmentation part 200.1536908 magnetization -0.0007252 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.218761 electrons x Angstroem Tr[quadrupol] -14408.717461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -19.544019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80940E-03 rms(broyden)= 0.80883E-03 rms(prec ) = 0.11801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 13.0428 8.5782 2.7087 2.4857 2.4857 1.6065 1.6065 2.0875 1.8245 1.8245 1.1927 0.9467 0.9467 0.7872 0.7872 0.7034 0.6760 0.6760 0.5935 0.5935 0.5223 0.0573 0.4025 0.4025 0.3819 0.3551 0.1865 0.1656 0.1662 0.1699 0.1707 0.3227 0.3146 0.3033 0.3014 0.2692 0.2752 0.2729 0.2341 0.2361 0.2459 0.2455 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.10680652 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400844.02105503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79740535 PAW double counting = 61295.11716057 -59673.73500094 entropy T*S EENTRO = 0.00119475 eigenvalues EBANDS = -2486.50573952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19484713 eV energy without entropy = -417.19604187 energy(sigma->0) = -417.19524537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.1334459E-03 (-0.1872575E-06) number of electron 674.0000008 magnetization -0.0022401 augmentation part 200.1537151 magnetization -0.0008594 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.220146 electrons x Angstroem Tr[quadrupol] -14408.702486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -20.324600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53617E-03 rms(broyden)= 0.53530E-03 rms(prec ) = 0.72058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 13.0456 8.7226 3.2588 2.5746 2.3968 1.6047 1.6047 2.1503 1.7672 1.7672 1.3373 0.9907 0.9907 0.8063 0.8063 0.7559 0.7045 0.7045 0.5864 0.5864 0.5284 0.0575 0.4911 0.4058 0.3832 0.3748 0.3503 0.1865 0.1656 0.1662 0.1699 0.1707 0.3227 0.3151 0.3061 0.2970 0.2750 0.2298 0.2689 0.2582 0.2357 0.2462 0.2451 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.32620782 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400844.39569500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79783625 PAW double counting = 61295.07515683 -59673.69356290 entropy T*S EENTRO = 0.00119705 eigenvalues EBANDS = -2485.35050180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19498057 eV energy without entropy = -417.19617762 energy(sigma->0) = -417.19537959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4504 total energy-change (2. order) :-0.9241450E-04 (-0.1568270E-06) number of electron 674.0000008 magnetization -0.0014417 augmentation part 200.1537240 magnetization -0.0001710 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.221292 electrons x Angstroem Tr[quadrupol] -14408.717668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction -20.430329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26843E-03 rms(broyden)= 0.26670E-03 rms(prec ) = 0.30649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 11.5004 5.3448 3.4069 2.3691 2.2311 1.6707 1.5777 1.5777 1.3055 1.3055 1.3601 0.9458 0.8855 0.7886 0.7886 0.6730 0.6730 0.6230 0.6230 0.0534 0.4591 0.4256 0.1709 0.1677 0.1677 0.1660 0.3799 0.3689 0.3557 0.3404 0.3138 0.3068 0.2955 0.2247 0.2347 0.2724 0.2682 0.2576 0.2449 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.22046347 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400844.71578062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79818593 PAW double counting = 61295.02522317 -59673.64395620 entropy T*S EENTRO = 0.00119917 eigenvalues EBANDS = -2484.92478907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19507299 eV energy without entropy = -417.19627215 energy(sigma->0) = -417.19547271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4289 total energy-change (2. order) :-0.6824909E-04 (-0.1152116E-06) number of electron 674.0000008 magnetization 0.0001490 augmentation part 200.1537417 magnetization 0.0010797 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.221363 electrons x Angstroem Tr[quadrupol] -14409.196711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction -11.190396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52061E-03 rms(broyden)= 0.51970E-03 rms(prec ) = 0.75137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 11.4530 6.2743 3.4128 2.4571 2.2429 1.7860 1.5804 1.5804 1.2760 1.2760 1.3899 0.9395 0.9095 0.7373 0.7373 0.7963 0.7963 0.6337 0.6051 0.0497 0.5044 0.4453 0.4453 0.3815 0.1707 0.1677 0.1677 0.1660 0.3647 0.3484 0.3205 0.3138 0.3021 0.2973 0.2243 0.2725 0.2682 0.2344 0.2553 0.2421 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.46039623 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400844.91139673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79842579 PAW double counting = 61295.00545524 -59673.62442939 entropy T*S EENTRO = 0.00120251 eigenvalues EBANDS = -2493.96917606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19514123 eV energy without entropy = -417.19634375 energy(sigma->0) = -417.19554207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.2525218E-04 (-0.1885830E-07) number of electron 674.0000008 magnetization 0.0007171 augmentation part 200.1537189 magnetization 0.0012265 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.221586 electrons x Angstroem Tr[quadrupol] -14409.400810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction -7.234925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28096E-03 rms(broyden)= 0.27935E-03 rms(prec ) = 0.38380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 11.4365 6.5288 3.4367 2.5813 2.2600 1.8271 1.6002 1.6002 1.2715 1.2715 1.3921 1.0545 0.9443 0.8544 0.7437 0.7437 0.7504 0.6594 0.6038 0.6038 0.0496 0.4642 0.4346 0.3814 0.1707 0.1677 0.1677 0.1660 0.3645 0.3492 0.3284 0.3150 0.3038 0.2966 0.2201 0.2262 0.2361 0.2442 0.2520 0.2601 0.2725 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41586348 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400844.96255749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79850526 PAW double counting = 61295.00472828 -59673.62376958 entropy T*S EENTRO = 0.00119932 eigenvalues EBANDS = -2497.87351693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19516649 eV energy without entropy = -417.19636581 energy(sigma->0) = -417.19556626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2654 total energy-change (2. order) :-0.3689140E-04 (-0.1643648E-07) number of electron 674.0000008 magnetization 0.0001866 augmentation part 200.1536967 magnetization 0.0004748 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.222057 electrons x Angstroem Tr[quadrupol] -14409.504456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -5.262693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28719E-03 rms(broyden)= 0.28558E-03 rms(prec ) = 0.38507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 11.4401 6.7928 3.4525 2.6800 2.3315 1.8335 1.5915 1.5915 1.2889 1.2889 1.4788 1.1354 0.9380 0.8377 0.7825 0.7825 0.7527 0.7527 0.6367 0.0303 0.5926 0.4586 0.4405 0.4405 0.1805 0.1705 0.1677 0.1677 0.1659 0.3813 0.3624 0.3490 0.3308 0.2240 0.3128 0.3032 0.2954 0.2356 0.2725 0.2681 0.2440 0.2547 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38808967 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.00227127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79850679 PAW double counting = 61294.99709806 -59673.61615438 entropy T*S EENTRO = 0.00119761 eigenvalues EBANDS = -2499.80605104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19520338 eV energy without entropy = -417.19640099 energy(sigma->0) = -417.19560258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2873 total energy-change (2. order) :-0.4751683E-04 (-0.2638048E-07) number of electron 674.0000008 magnetization -0.0003109 augmentation part 200.1536956 magnetization 0.0000124 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.222642 electrons x Angstroem Tr[quadrupol] -14409.509358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001450 eV added-field ion interaction -5.276552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45883E-03 rms(broyden)= 0.45783E-03 rms(prec ) = 0.67136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 11.4458 6.9630 3.6074 2.7413 2.4837 1.8084 1.8084 1.4136 1.4136 1.4877 1.4877 1.2361 0.9452 0.8724 0.8724 0.7599 0.7599 0.7601 0.6402 0.5708 0.5708 0.0198 0.4738 0.4613 0.4003 0.3841 0.1743 0.1658 0.1676 0.1676 0.1702 0.3624 0.3472 0.3228 0.3142 0.3015 0.2952 0.2252 0.2355 0.2721 0.2689 0.2558 0.2441 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37422328 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.06801377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79854557 PAW double counting = 61294.97071884 -59673.58976207 entropy T*S EENTRO = 0.00119635 eigenvalues EBANDS = -2499.72654026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19525090 eV energy without entropy = -417.19644725 energy(sigma->0) = -417.19564968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.2684178E-04 (-0.1691164E-07) number of electron 674.0000008 magnetization 0.0006271 augmentation part 200.1537046 magnetization 0.0010065 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.222886 electrons x Angstroem Tr[quadrupol] -14409.478100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001453 eV added-field ion interaction -5.947341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38627E-03 rms(broyden)= 0.38510E-03 rms(prec ) = 0.56950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 11.2466 6.2226 3.2453 3.0726 2.5525 1.9635 1.7737 1.5264 1.5264 1.4166 0.9603 0.9603 0.9538 0.7830 0.7830 0.7137 0.0142 0.6325 0.5395 0.5395 0.4510 0.1756 0.1724 0.1660 0.1672 0.3955 0.3853 0.3706 0.3469 0.3208 0.3208 0.2267 0.2355 0.2974 0.2992 0.2825 0.2712 0.2501 0.2483 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70343142 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.09663028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79858013 PAW double counting = 61294.95197897 -59673.57090337 entropy T*S EENTRO = 0.00119703 eigenvalues EBANDS = -2499.02731281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19527774 eV energy without entropy = -417.19647477 energy(sigma->0) = -417.19567675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3027 total energy-change (2. order) :-0.2161611E-04 (-0.3344515E-07) number of electron 674.0000008 magnetization 0.0002763 augmentation part 200.1537164 magnetization 0.0003396 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.223232 electrons x Angstroem Tr[quadrupol] -14409.448218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction -6.622626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35314E-03 rms(broyden)= 0.35186E-03 rms(prec ) = 0.52559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 11.2780 6.1733 3.6196 3.1413 2.5452 1.9731 1.8338 1.5340 1.5340 1.3910 1.0493 0.9665 0.8860 0.8860 0.7914 0.7113 0.0142 0.6262 0.6262 0.5576 0.4647 0.4413 0.1756 0.1720 0.1671 0.1659 0.3866 0.3866 0.3602 0.3420 0.2200 0.3176 0.3176 0.2989 0.2933 0.2348 0.2803 0.2710 0.2462 0.2494 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02814118 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.14579717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79870266 PAW double counting = 61294.92809047 -59673.54683701 entropy T*S EENTRO = 0.00119706 eigenvalues EBANDS = -2498.30317773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19529935 eV energy without entropy = -417.19649642 energy(sigma->0) = -417.19569837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2467 total energy-change (2. order) :-0.1222749E-04 (-0.8476986E-08) number of electron 674.0000008 magnetization 0.0000276 augmentation part 200.1537281 magnetization 0.0001463 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.223194 electrons x Angstroem Tr[quadrupol] -14409.414205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction -7.287411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22156E-03 rms(broyden)= 0.21951E-03 rms(prec ) = 0.32660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 11.2817 6.1694 3.9467 3.1384 2.5510 1.9740 1.8381 1.5415 1.5415 1.3597 1.2214 0.9605 0.9160 0.9160 0.7889 0.6978 0.6978 0.0097 0.6419 0.5566 0.4871 0.4468 0.1756 0.1720 0.1671 0.1658 0.3863 0.3863 0.3660 0.2146 0.3419 0.2309 0.3316 0.3218 0.3096 0.2997 0.2455 0.2485 0.2538 0.2856 0.2804 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.36335732 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.12805276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79864251 PAW double counting = 61294.93150725 -59673.55022956 entropy T*S EENTRO = 0.00119806 eigenvalues EBANDS = -2497.65611558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19531158 eV energy without entropy = -417.19650964 energy(sigma->0) = -417.19571093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.9400341E-05 (-0.1021794E-07) number of electron 674.0000008 magnetization 0.0000276 augmentation part 200.1537281 magnetization 0.0001463 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.223173 electrons x Angstroem Tr[quadrupol] -14409.380808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction -7.952590 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.69817842 Ewald energy TEWEN = 350902.09374786 -Hartree energ DENC = -400845.12075919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79859966 PAW double counting = 61294.93334591 -59673.55204435 entropy T*S EENTRO = 0.00119865 eigenvalues EBANDS = -2496.99822124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19532098 eV energy without entropy = -417.19651963 energy(sigma->0) = -417.19572053 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65911 E6 (eV) : -19.9054 E8 (eV) : -17.7537 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386574.12861385805.30463************ -260.95800 125.61927 185.04521 Hartree396822.36184396169.25123************ -135.43408 105.45950 184.28632 E(xc) -2989.59982 -2990.32067 -3009.60513 -0.46778 0.08206 -0.11529 Local ************************801432.73162 373.99246 -225.40220 -368.37123 n-local 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0.372E+01 -.327E+01 0.954E-04 0.127E-03 -.888E-04 ----------------------------------------------------------------------------------------------- -.401E+02 0.207E+02 0.590E+00 -.171E-12 -.824E-12 0.500E-11 0.401E+02 -.207E+02 -.476E+00 0.351E-03 0.239E-03 -.116E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05196 6.38778 29.04966 -0.002012 -0.001191 0.018660 9.66717 8.78571 29.04787 -0.001583 0.001521 0.012260 8.28227 6.38769 29.05081 0.001386 0.003855 0.022585 6.89551 8.78769 29.04534 -0.001015 -0.000366 0.013239 12.43891 3.98513 0.00012 0.004659 0.000577 0.030934 11.05251 1.58603 29.04714 0.003174 0.004845 0.029604 9.66749 3.98557 29.04638 0.001214 0.000875 0.019407 2.73729 1.58695 29.05194 0.005135 0.006836 0.032056 15.21036 8.78858 29.04829 -0.000808 -0.000309 0.011875 13.82381 6.38768 29.05122 -0.004307 -0.004853 0.022516 12.43875 8.78709 29.04708 0.000487 -0.000050 0.015927 5.51008 6.38757 29.05212 0.001562 0.001328 0.018686 8.28263 1.58489 29.04758 0.000885 0.001872 0.024532 6.89614 3.98596 29.05188 -0.003435 0.000878 0.013281 5.50979 1.58495 29.05180 -0.008597 -0.000791 0.027935 4.12313 3.98602 29.04957 -0.005103 -0.001390 0.033884 12.43863 7.18322 2.29543 -0.001492 0.000982 -0.047807 11.05507 4.78496 2.29385 -0.005368 -0.000881 -0.040442 9.66755 7.18492 2.30068 0.004665 -0.001712 -0.048193 13.82931 4.78189 2.30588 -0.010001 -0.000056 -0.045381 11.05151 9.58568 2.29494 0.005172 -0.001961 -0.045305 4.12404 2.38987 2.30686 0.007574 -0.010164 -0.022477 8.28365 9.58756 2.29185 0.003137 -0.001667 -0.044714 12.45051 2.39051 2.30627 -0.007407 -0.011143 -0.043692 8.28104 4.78578 2.29468 0.012368 -0.012300 -0.056334 6.89668 7.18504 2.29638 0.005636 0.002063 -0.058467 5.50693 4.78313 2.30123 0.012625 0.000767 -0.077361 15.21058 7.17994 2.29471 -0.006141 0.018817 -0.070095 9.66948 2.38450 2.29571 0.001971 0.005760 -0.039702 13.82512 9.58706 2.29513 -0.004698 0.003413 -0.048902 6.88925 2.38764 2.29684 0.015165 -0.015892 -0.055797 16.59853 9.58749 2.29293 0.006507 0.016917 -0.058624 5.50340 3.18257 4.56283 -0.020289 0.005964 -0.005654 4.12631 5.58172 4.55810 0.005930 -0.009345 0.002366 2.75696 3.18819 4.58920 -0.005833 0.005611 0.014555 12.43715 5.57907 4.55196 -0.006856 0.002136 -0.015757 6.89979 0.78197 4.54988 -0.007474 0.001101 -0.016784 11.05630 7.98157 4.55019 0.003012 -0.000306 -0.020406 4.12417 0.77633 4.55238 -0.004679 -0.004842 -0.005030 13.82846 7.98470 4.54434 -0.000342 0.012376 -0.034279 9.66746 5.57680 4.55499 0.005312 -0.004421 -0.021041 8.28533 3.17481 4.54247 0.015231 -0.014041 -0.053067 6.90136 5.58338 4.54777 0.016489 0.031919 -0.073219 11.05758 3.17772 4.54826 0.015479 -0.005341 -0.016016 8.28024 7.98155 4.55097 0.000547 0.008412 -0.023785 1.35268 0.78243 4.54784 0.016764 0.014241 -0.009610 5.50820 7.98755 4.54108 -0.000263 0.034017 -0.061380 9.66944 0.78099 4.55419 0.011135 0.008814 -0.025550 6.91418 3.96831 6.79042 -0.012990 0.011619 0.026538 5.51546 1.55692 6.84118 -0.025586 -0.009471 0.036651 4.12265 3.99000 6.89744 -0.065646 0.019992 0.147107 8.28790 1.56873 6.85575 0.006412 -0.021676 0.026760 5.52745 6.40353 6.81720 -0.036606 0.031336 0.008570 15.21251 8.77835 6.84673 -0.000026 0.020417 0.035732 13.81282 6.39123 6.82857 -0.002730 0.026577 0.042660 12.44140 8.77438 6.84376 -0.006050 0.005836 0.042932 2.73462 1.55782 6.84528 0.010726 0.020748 0.066400 12.42466 3.97471 6.84549 0.002594 0.009957 0.059995 11.05370 1.57236 6.84641 0.008231 0.005358 0.045394 9.67627 3.97389 6.85017 0.019130 0.004576 0.034780 9.66847 8.76820 6.84465 0.002033 0.018220 0.044541 8.29149 6.37693 6.86405 0.031052 0.023089 0.044038 6.89938 8.77370 6.84342 0.011856 0.031061 0.036622 11.04976 6.37421 6.84703 0.008763 0.012879 0.044305 7.59951 3.54901 9.42741 0.071392 -0.460801 -0.165231 7.58350 5.08866 9.17554 -1.404386 -1.360760 0.392073 5.36829 4.37178 9.36397 -0.982370 0.038823 -0.312772 4.15592 5.39855 9.31740 -0.038316 -0.313977 -0.155050 6.95610 4.28152 9.42323 1.734984 1.528051 -0.525637 4.36194 4.44191 9.20066 0.488823 0.025975 0.251539 8.73684 4.33802 11.59458 -4.034534 -0.922845 1.210080 6.57739 5.51867 11.93389 -1.310997 1.184208 0.449244 7.20631 4.24112 11.94105 5.448722 -0.022067 -1.066696 ----------------------------------------------------------------------------------- total drift: 0.000452 0.000355 -0.002001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8544285244 eV energy without entropy= -454.8556271709 energy(sigma->0) = -454.85482807 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.213 7.202 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.790 9 0.375 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.202 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.213 7.202 7.790 16 0.375 0.212 7.203 7.790 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.276 7.195 7.838 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.276 7.197 7.840 43 0.367 0.276 7.199 7.841 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.841 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.211 7.809 50 0.374 0.213 7.211 7.798 51 0.352 0.227 7.180 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.202 7.794 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.201 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.202 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.200 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.218 7.200 7.794 64 0.377 0.217 7.200 7.794 65 1.164 0.639 0.359 2.162 66 1.056 0.529 0.290 1.875 67 1.122 0.706 0.328 2.156 68 1.162 0.613 0.343 2.118 69 0.148 0.638 0.000 0.786 70 0.148 0.637 0.000 0.784 71 0.156 0.610 0.000 0.766 72 0.155 0.627 0.000 0.781 73 0.526 0.690 0.093 1.308 -------------------------------------------------- tot 29.33 21.33 462.24 512.90 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): 6283.337 User time (sec): 4821.919 System time (sec): 1461.419 Elapsed time (sec): 6288.103 Maximum memory used (kb): 206152. Average memory used (kb): N/A Minor page faults: 640826 Major page faults: 9 Voluntary context switches: 3450