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 2024.09.23 10:25:28 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 0.663 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.81 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.913 0.665 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.80 21 2.80 17 2.81 12 0.163 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.164 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.78 3 2.78 25 2.80 27 2.80 31 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 36 2.78 10 2.79 1 2.80 11 2.81 18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77 44 2.77 5 2.79 1 2.80 7 2.81 19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 30 2.77 31 2.77 37 2.77 17 2.77 22 2.78 39 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.78 39 2.78 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 27 2.77 18 2.77 26 2.78 41 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 19 2.77 45 2.77 23 2.77 28 2.77 32 2.78 27 2.78 25 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.747 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 17 2.78 28 2.78 32 2.78 13 2.80 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 42 2.79 31 2.79 50 2.80 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 51 2.79 58 2.79 57 2.79 20 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.80 38 0.581 0.831 0.157- 19 2.77 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 37 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.79 62 2.79 60 2.79 64 2.81 42 0.581 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.79 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78 41 2.79 62 2.80 63 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78 32 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78 37 2.78 54 2.80 59 2.80 52 2.80 49 0.414 0.414 0.233- 65 2.61 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79 62 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.82 51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.80 53 2.81 50 2.82 34 2.84 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80 42 2.82 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.79 42 2.81 61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79 45 2.80 43 2.82 63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.521 0.368 0.316- 69 0.99 66 1.55 49 2.61 66 0.427 0.528 0.313- 69 0.98 65 1.55 67 2.44 49 2.69 62 2.69 67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.72 68 0.093 0.570 0.318- 70 0.98 67 1.56 51 2.75 69 0.424 0.443 0.320- 66 0.98 65 0.99 70 0.157 0.468 0.319- 68 0.98 67 0.99 71 0.569 0.445 0.404- 72 0.310 0.573 0.412- 73 0.441 0.444 0.414- 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) 0.663456220 0.664821950 0.999912580 0.413725930 0.914563530 0.999775370 0.413713300 0.664896670 0.999870770 0.163530310 0.914918410 0.999610160 0.913720600 0.414647990 0.000287860 0.913594120 0.164897860 0.999890590 0.663820750 0.414593670 0.999758770 0.163647780 0.164948190 0.000380340 0.913335820 0.914937550 0.999610300 0.913432470 0.664696030 0.999996340 0.663611980 0.914654110 0.999738170 0.163453330 0.664846780 0.999810500 0.663853970 0.164484980 0.999835480 0.413705990 0.414505680 0.999787580 0.413593110 0.164535860 0.000208650 0.163512930 0.414527770 0.000287820 0.747221590 0.747631770 0.078962540 0.747413650 0.497855550 0.079026290 0.497351580 0.747759140 0.079101800 0.997686280 0.497601170 0.079632260 0.497152060 0.997707870 0.079017600 0.247177570 0.248402800 0.079936030 0.247415290 0.998109530 0.078895100 0.998153080 0.248595490 0.079643100 0.497377990 0.497643760 0.078632250 0.247141820 0.748100580 0.078610760 0.247188510 0.497738890 0.078971330 0.997169810 0.747603050 0.078675950 0.747495530 0.247959880 0.078964760 0.746966510 0.998106960 0.078910840 0.496552680 0.248038850 0.078983570 0.997070420 0.998646160 0.078661810 0.329521250 0.331616600 0.157396950 0.080628680 0.581271390 0.157090210 0.081713860 0.332034710 0.158758390 0.830500600 0.580830150 0.157046250 0.580423360 0.081336250 0.156876140 0.580887390 0.830976880 0.156842950 0.330621200 0.080698330 0.157204730 0.830579710 0.831726930 0.156437810 0.581212430 0.580358710 0.156767890 0.581399100 0.330250720 0.156205010 0.330805440 0.582001930 0.155969880 0.831831100 0.330506710 0.156846260 0.330181690 0.831720850 0.156531790 0.080711330 0.081903350 0.156937940 0.079709240 0.832714870 0.155936870 0.830825450 0.081493700 0.156826370 0.413685470 0.414322290 0.233416010 0.414534350 0.162515600 0.236101100 0.160213980 0.415954400 0.238308620 0.664581600 0.163470030 0.236174260 0.163051440 0.667906480 0.234306480 0.913686630 0.915064700 0.235864480 0.911274410 0.666816340 0.235486950 0.663836630 0.914345830 0.236025470 0.164179540 0.162935030 0.236801740 0.911973190 0.414535370 0.236646240 0.914132710 0.164052390 0.236255030 0.665104220 0.414053900 0.235690350 0.414212180 0.913996470 0.236166640 0.414749890 0.665515620 0.235629310 0.164162050 0.914723780 0.235771770 0.663689090 0.664436410 0.236205640 0.521408470 0.367730740 0.315978330 0.426918380 0.528258530 0.313470030 0.250789160 0.458295390 0.320443960 0.092556200 0.569619810 0.318200000 0.423809400 0.443357180 0.320432290 0.157082040 0.468361790 0.318872740 0.568904940 0.444831030 0.404395250 0.310342410 0.573023840 0.412099270 0.441490970 0.443775810 0.413976680 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) 0.66345622 0.66482195 0.99991258 0.41372593 0.91456353 0.99977537 0.41371330 0.66489667 0.99987077 0.16353031 0.91491841 0.99961016 0.91372060 0.41464799 0.00028786 0.91359412 0.16489786 0.99989059 0.66382075 0.41459367 0.99975877 0.16364778 0.16494819 0.00038034 0.91333582 0.91493755 0.99961030 0.91343247 0.66469603 0.99999634 0.66361198 0.91465411 0.99973817 0.16345333 0.66484678 0.99981050 0.66385397 0.16448498 0.99983548 0.41370599 0.41450568 0.99978758 0.41359311 0.16453586 0.00020865 0.16351293 0.41452777 0.00028782 0.74722159 0.74763177 0.07896254 0.74741365 0.49785555 0.07902629 0.49735158 0.74775914 0.07910180 0.99768628 0.49760117 0.07963226 0.49715206 0.99770787 0.07901760 0.24717757 0.24840280 0.07993603 0.24741529 0.99810953 0.07889510 0.99815308 0.24859549 0.07964310 0.49737799 0.49764376 0.07863225 0.24714182 0.74810058 0.07861076 0.24718851 0.49773889 0.07897133 0.99716981 0.74760305 0.07867595 0.74749553 0.24795988 0.07896476 0.74696651 0.99810696 0.07891084 0.49655268 0.24803885 0.07898357 0.99707042 0.99864616 0.07866181 0.32952125 0.33161660 0.15739695 0.08062868 0.58127139 0.15709021 0.08171386 0.33203471 0.15875839 0.83050060 0.58083015 0.15704625 0.58042336 0.08133625 0.15687614 0.58088739 0.83097688 0.15684295 0.33062120 0.08069833 0.15720473 0.83057971 0.83172693 0.15643781 0.58121243 0.58035871 0.15676789 0.58139910 0.33025072 0.15620501 0.33080544 0.58200193 0.15596988 0.83183110 0.33050671 0.15684626 0.33018169 0.83172085 0.15653179 0.08071133 0.08190335 0.15693794 0.07970924 0.83271487 0.15593687 0.83082545 0.08149370 0.15682637 0.41368547 0.41432229 0.23341601 0.41453435 0.16251560 0.23610110 0.16021398 0.41595440 0.23830862 0.66458160 0.16347003 0.23617426 0.16305144 0.66790648 0.23430648 0.91368663 0.91506470 0.23586448 0.91127441 0.66681634 0.23548695 0.66383663 0.91434583 0.23602547 0.16417954 0.16293503 0.23680174 0.91197319 0.41453537 0.23664624 0.91413271 0.16405239 0.23625503 0.66510422 0.41405390 0.23569035 0.41421218 0.91399647 0.23616664 0.41474989 0.66551562 0.23562931 0.16416205 0.91472378 0.23577177 0.66368909 0.66443641 0.23620564 0.52140847 0.36773074 0.31597833 0.42691838 0.52825853 0.31347003 0.25078916 0.45829539 0.32044396 0.09255620 0.56961981 0.31820000 0.42380940 0.44335718 0.32043229 0.15708204 0.46836179 0.31887274 0.56890494 0.44483103 0.40439525 0.31034241 0.57302384 0.41209927 0.44149097 0.44377581 0.41397668 position of ions in cartesian coordinates (Angst): 11.04107957 6.38331242 29.04987097 9.65677479 8.78121539 29.04588469 8.27261908 6.38402985 29.04865629 6.88484832 8.78462278 29.04108494 12.42890887 3.98125794 0.00836303 11.04302931 1.58327287 29.04923211 9.65799319 3.98073638 29.04540242 2.72872851 1.58375612 0.01104979 15.19797286 8.78480656 29.04108901 13.81184313 6.38210339 29.05230440 12.42773847 8.78208510 29.04480394 5.49773535 6.38355082 29.04690530 8.27189655 1.57930859 29.04763103 6.88450818 3.97989154 29.04623942 5.49756157 1.57979711 0.00606179 4.11076529 3.98010364 0.00836186 12.42882989 7.17841395 2.29405214 11.04633733 4.78017838 2.29590424 9.65925223 7.17963690 2.29809798 13.81967472 4.77773595 2.31350912 11.04261839 9.57952883 2.29565177 4.11744134 2.38504863 2.32233438 8.27603846 9.58338538 2.29209285 12.44449962 2.38689875 2.31382405 8.27304301 4.77814487 2.28445642 6.88709449 7.18291525 2.28383209 5.49974470 4.77905827 2.29430752 15.19982151 7.17813820 2.28572601 9.66196104 2.38079591 2.29411664 13.81449846 9.58336071 2.29255013 6.88022062 2.38155415 2.29466312 16.59036444 9.58853786 2.28531521 5.49166897 3.18402899 4.57276084 4.11617080 5.58109864 4.56384930 2.74657108 3.18804349 4.61231395 12.42747952 5.57686206 4.56257216 6.88597895 0.78095300 4.55763005 11.04671873 7.97865509 4.55666580 4.11291120 0.77482799 4.56717638 13.81919029 7.98585673 4.54489551 9.66103320 5.57233551 4.55448513 8.27664173 3.17091444 4.53813211 6.89390514 5.58811295 4.53130102 11.05457525 3.17337234 4.55676197 8.27129396 7.98579835 4.54762586 1.34886552 0.78639803 4.55942549 5.49984134 7.99534247 4.53034200 9.66303461 0.78246476 4.55618411 6.88326406 3.97813071 6.78129779 5.49679779 1.56039951 6.85930613 4.08209861 3.99380148 6.92343991 8.27433739 1.56956351 6.86143161 5.51024093 6.41292865 6.80716809 15.20256711 8.78602739 6.85243175 13.79967077 6.40246163 6.84146359 12.42852021 8.77912513 6.85710890 2.72346423 1.56442669 6.87966141 12.40891120 3.98017661 6.87514376 11.04431379 1.57515506 6.86377817 9.66923071 3.97555376 6.84737285 9.65902233 8.77577074 6.86121023 8.28754277 6.38997272 6.84559949 6.89077344 8.78275404 6.84973830 11.04152415 6.37961064 6.86234327 7.81930024 3.53078023 9.17993222 7.66157582 5.07209372 9.10706006 5.32101169 4.40034005 9.30966954 4.18382007 5.46922557 9.24447709 7.15646051 4.25691028 9.30933050 4.33789284 4.49699296 9.26402181 8.77329041 4.27106150 11.74865690 6.61726399 5.50190949 11.97247725 7.35481496 4.26092977 12.02702054 -------------------------------------------------------------------------------------------------------- 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 4678 (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) : 0.4216155E+04 (-0.2538046E+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 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.472956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010410 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181587 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400713.90343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21357400 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00176445 eigenvalues EBANDS = 2462.56009802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.15504877 eV energy without entropy = 4216.15681322 energy(sigma->0) = 4216.15563692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4322577E+04 (-0.3926900E+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 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.472956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010410 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181587 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400713.90343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21357400 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00252506 eigenvalues EBANDS = -1860.02095493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.42171467 eV energy without entropy = -106.42423973 energy(sigma->0) = -106.42255636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3210126E+03 (-0.2999922E+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 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.472956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010410 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181587 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400713.90343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21357400 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00967982 eigenvalues EBANDS = -2181.04070310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43430808 eV energy without entropy = -427.44398790 energy(sigma->0) = -427.43753469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8463853E+01 (-0.8365392E+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 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.472956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010410 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181587 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400713.90343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21357400 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01173557 eigenvalues EBANDS = -2189.50661227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89816150 eV energy without entropy = -435.90989707 energy(sigma->0) = -435.90207336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2917680E+00 (-0.2909455E+00) number of electron 674.0000008 magnetization 69.8736204 augmentation part 188.3568962 magnetization 53.6271297 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.472956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99483E+01 rms(broyden)= 0.99478E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181587 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400713.90343523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21357400 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01181682 eigenvalues EBANDS = -2189.79846149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.18992947 eV energy without entropy = -436.20174629 energy(sigma->0) = -436.19386841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4748491E+02 (-0.1106209E+02) number of electron 674.0000009 magnetization 67.0466684 augmentation part 199.3697713 magnetization 50.4963215 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.788336 electrons x Angstroem Tr[quadrupol] -14393.674858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018181 eV added-field ion interaction 37.358217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71652E+01 rms(broyden)= 0.71645E+01 rms(prec ) = 0.76473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.99226107 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -399857.19714147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65907690 PAW double counting = 52072.12614100 -50363.90031461 entropy T*S EENTRO = 0.01969876 eigenvalues EBANDS = -2951.19758145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.70502296 eV energy without entropy = -388.72472172 energy(sigma->0) = -388.71158921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.3836488E+03 (-0.4071152E+02) number of electron 674.0000008 magnetization 65.4547046 augmentation part 182.1998843 magnetization 47.7378213 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.196186 electrons x Angstroem Tr[quadrupol] -14406.253879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.123187 eV added-field ion interaction -238.168086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14465E+02 rms(broyden)= 0.14464E+02 rms(prec ) = 0.19366E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6215 1.0860 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1114.36095272 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400717.81832216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.84596806 PAW double counting = 56098.59263723 -54424.22920956 entropy T*S EENTRO = 0.00387629 eigenvalues EBANDS = -2155.90257374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -772.35383430 eV energy without entropy = -772.35771060 energy(sigma->0) = -772.35512640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) : 0.2743154E+03 (-0.1126945E+02) number of electron 674.0000008 magnetization 62.7081095 augmentation part 196.2441925 magnetization 50.1745754 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.565703 electrons x Angstroem Tr[quadrupol] -14409.258556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.192582 eV added-field ion interaction 98.620132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90963E+01 rms(broyden)= 0.90959E+01 rms(prec ) = 0.10339E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 1.4134 0.3325 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.07977494 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400424.07525525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00790835 PAW double counting = 58062.63880193 -56412.85580258 entropy T*S EENTRO = -0.00127367 eigenvalues EBANDS = -2488.62544040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.03844983 eV energy without entropy = -498.03717615 energy(sigma->0) = -498.03802527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.8686340E+02 (-0.6696448E+01) number of electron 674.0000009 magnetization 60.3794588 augmentation part 200.9913041 magnetization 48.2431463 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.088767 electrons x Angstroem Tr[quadrupol] -14386.949016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -3.941712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54509E+01 rms(broyden)= 0.54507E+01 rms(prec ) = 0.70908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 1.7001 0.6116 0.3917 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71028332 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -399802.65956937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.23806528 PAW double counting = 60740.87806809 -59119.87329628 entropy T*S EENTRO = -0.00039476 eigenvalues EBANDS = -2896.26104618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17505304 eV energy without entropy = -411.17465829 energy(sigma->0) = -411.17492146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.1169874E+02 (-0.4197114E+01) number of electron 674.0000009 magnetization 58.7093212 augmentation part 199.9805907 magnetization 44.1314644 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.300171 electrons x Angstroem Tr[quadrupol] -14410.517479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154783 eV added-field ion interaction -88.413635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45567E+01 rms(broyden)= 0.45561E+01 rms(prec ) = 0.65407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 1.8502 0.6692 0.4023 0.4023 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.08380769 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400410.90072998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84706183 PAW double counting = 61222.47665299 -59594.44337436 entropy T*S EENTRO = -0.01894472 eigenvalues EBANDS = -2199.31362019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47630989 eV energy without entropy = -399.45736517 energy(sigma->0) = -399.46999498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) : 0.7695935E+01 (-0.2505758E+01) number of electron 674.0000008 magnetization 56.9134556 augmentation part 199.3361284 magnetization 41.0574977 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.624523 electrons x Angstroem Tr[quadrupol] -14424.409790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011410 eV added-field ion interaction -25.868664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46475E+01 rms(broyden)= 0.46473E+01 rms(prec ) = 0.59031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6768 2.1534 0.7433 0.4189 0.4189 0.1293 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77215118 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400665.22140632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80182561 PAW double counting = 61675.18180172 -60048.34697572 entropy T*S EENTRO = -0.00776396 eigenvalues EBANDS = -2001.75284467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.78037530 eV energy without entropy = -391.77261135 energy(sigma->0) = -391.77778732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9975 total energy-change (2. order) : 0.1529926E+02 (-0.8002885E+00) number of electron 674.0000009 magnetization 55.9346048 augmentation part 200.4007661 magnetization 39.9144625 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.115154 electrons x Angstroem Tr[quadrupol] -14416.264354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 5.113436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29842E+01 rms(broyden)= 0.29833E+01 rms(prec ) = 0.37951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 2.0815 0.6234 0.6234 0.3775 0.3775 0.1280 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76527346 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400468.46266143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88693997 PAW double counting = 62436.79624631 -60819.40092666 entropy T*S EENTRO = 0.00959058 eigenvalues EBANDS = -2203.86841612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48111705 eV energy without entropy = -376.49070762 energy(sigma->0) = -376.48431390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.5524145E+00 (-0.3298351E+00) number of electron 674.0000009 magnetization 55.3401853 augmentation part 200.8211575 magnetization 39.4404659 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.317989 electrons x Angstroem Tr[quadrupol] -14411.300203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002958 eV added-field ion interaction 10.325292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24984E+01 rms(broyden)= 0.24984E+01 rms(prec ) = 0.32270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5913 2.0913 0.4550 0.4550 0.5369 0.4264 0.4264 0.1284 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.97455909 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400355.20534822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55975963 PAW double counting = 62242.09298682 -60623.57498903 entropy T*S EENTRO = -0.00024911 eigenvalues EBANDS = -2321.56825859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.92870256 eV energy without entropy = -375.92845345 energy(sigma->0) = -375.92861952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10104 total energy-change (2. order) : 0.1612219E+01 (-0.1279979E+00) number of electron 674.0000009 magnetization 54.0239934 augmentation part 200.9149384 magnetization 38.2231868 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.336844 electrons x Angstroem Tr[quadrupol] -14408.432901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003319 eV added-field ion interaction 8.927493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16836E+01 rms(broyden)= 0.16836E+01 rms(prec ) = 0.20666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 2.1285 0.6946 0.6946 0.6133 0.4105 0.4105 0.1282 0.2289 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.57639938 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400299.81794055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08130125 PAW double counting = 62238.02633369 -60619.51485598 entropy T*S EENTRO = -0.01185834 eigenvalues EBANDS = -2372.44869992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.31648361 eV energy without entropy = -374.30462527 energy(sigma->0) = -374.31253083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.2280119E+01 (-0.1242710E+00) number of electron 674.0000009 magnetization 52.2931326 augmentation part 201.0232321 magnetization 36.5863516 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.406772 electrons x Angstroem Tr[quadrupol] -14403.372174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004841 eV added-field ion interaction 9.567181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11725E+01 rms(broyden)= 0.11723E+01 rms(prec ) = 0.12355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 2.1106 0.8598 0.8598 0.5348 0.5348 0.3632 0.3632 0.1282 0.2341 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.21456530 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400199.27149895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20335800 PAW double counting = 62308.84966931 -60691.09481043 entropy T*S EENTRO = -0.00781240 eigenvalues EBANDS = -2472.28291065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.59660297 eV energy without entropy = -376.58879057 energy(sigma->0) = -376.59399884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.5021860E+01 (-0.1021133E+00) number of electron 674.0000009 magnetization 49.5110857 augmentation part 201.0466462 magnetization 34.0281640 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.513016 electrons x Angstroem Tr[quadrupol] -14401.379645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007700 eV added-field ion interaction 28.903124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13108E+01 rms(broyden)= 0.13108E+01 rms(prec ) = 0.15682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6427 1.9591 1.0702 1.0702 0.6743 0.6743 0.3673 0.3673 0.3347 0.1282 0.2387 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.54764983 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400154.40564322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.20194412 PAW double counting = 62271.08757649 -60652.33495097 entropy T*S EENTRO = -0.01155099 eigenvalues EBANDS = -2539.49632530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61846319 eV energy without entropy = -381.60691220 energy(sigma->0) = -381.61461286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.5362554E+01 (-0.1856078E+00) number of electron 674.0000009 magnetization 47.0758388 augmentation part 200.6714883 magnetization 32.1937460 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.612301 electrons x Angstroem Tr[quadrupol] -14401.812445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010968 eV added-field ion interaction 39.977402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10206E+01 rms(broyden)= 0.10206E+01 rms(prec ) = 0.11498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 1.7597 1.7597 0.9675 0.6996 0.6996 0.5596 0.3668 0.3668 0.1282 0.2468 0.2254 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.61865919 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400173.87206399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.08043336 PAW double counting = 62130.20987341 -60508.29218934 entropy T*S EENTRO = -0.00398271 eigenvalues EBANDS = -2536.51458365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.98101686 eV energy without entropy = -386.97703415 energy(sigma->0) = -386.97968929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.3830183E+01 (-0.1046368E+00) number of electron 674.0000009 magnetization 44.7826341 augmentation part 200.4902172 magnetization 30.3170303 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.710027 electrons x Angstroem Tr[quadrupol] -14402.109358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014749 eV added-field ion interaction 50.594884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69265E+00 rms(broyden)= 0.69262E+00 rms(prec ) = 0.73794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 1.9466 1.9466 0.6767 0.6767 0.8215 0.7489 0.3763 0.3763 0.3420 0.1282 0.2358 0.2358 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.23236118 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400180.79558096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.45360761 PAW double counting = 62098.04855891 -60474.96702678 entropy T*S EENTRO = -0.00891479 eigenvalues EBANDS = -2542.56704234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.81120032 eV energy without entropy = -390.80228552 energy(sigma->0) = -390.80822872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.3360041E+01 (-0.5525690E-01) number of electron 674.0000009 magnetization 41.8724615 augmentation part 200.4838316 magnetization 28.0616148 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.771814 electrons x Angstroem Tr[quadrupol] -14401.247590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017427 eV added-field ion interaction 52.694913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66650E+00 rms(broyden)= 0.66650E+00 rms(prec ) = 0.74836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.1003 2.1003 0.8658 0.8658 0.7119 0.7119 0.6133 0.3825 0.3825 0.1282 0.3122 0.2391 0.2238 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.32971101 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.95725907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05478482 PAW double counting = 62130.44336318 -60507.64841934 entropy T*S EENTRO = -0.01227852 eigenvalues EBANDS = -2561.17398074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.17124180 eV energy without entropy = -394.15896329 energy(sigma->0) = -394.16714896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.3335184E+01 (-0.8861950E-01) number of electron 674.0000009 magnetization 38.3453560 augmentation part 200.4922537 magnetization 25.5376301 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.776014 electrons x Angstroem Tr[quadrupol] -14400.736451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017617 eV added-field ion interaction 52.981646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77187E+00 rms(broyden)= 0.77186E+00 rms(prec ) = 0.92057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 2.2708 2.2708 1.0589 1.0589 0.7080 0.7080 0.6197 0.3760 0.3760 0.3626 0.1282 0.2871 0.2317 0.2250 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.61625414 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400153.73130774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.84646661 PAW double counting = 62141.02483080 -60518.56377872 entropy T*S EENTRO = -0.01457833 eigenvalues EBANDS = -2573.47714895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.50642534 eV energy without entropy = -397.49184701 energy(sigma->0) = -397.50156590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11961 total energy-change (2. order) :-0.3023412E+01 (-0.1167054E+00) number of electron 674.0000009 magnetization 35.4845561 augmentation part 200.4415514 magnetization 23.9993655 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.753499 electrons x Angstroem Tr[quadrupol] -14400.824191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016610 eV added-field ion interaction 46.948122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78077E+00 rms(broyden)= 0.78076E+00 rms(prec ) = 0.94080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.4440 2.4440 1.1950 1.1950 0.6809 0.6809 0.5675 0.5675 0.3745 0.3745 0.1282 0.3226 0.1826 0.2324 0.2324 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.58373777 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400160.28777211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.84883647 PAW double counting = 62117.09009678 -60494.65350108 entropy T*S EENTRO = -0.01574580 eigenvalues EBANDS = -2561.88832617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.52983728 eV energy without entropy = -400.51409148 energy(sigma->0) = -400.52458868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.2332497E+01 (-0.7305945E-01) number of electron 674.0000009 magnetization 29.5024371 augmentation part 200.3362087 magnetization 19.1162480 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.678821 electrons x Angstroem Tr[quadrupol] -14401.659702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013481 eV added-field ion interaction 40.269862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68279E+00 rms(broyden)= 0.68278E+00 rms(prec ) = 0.82358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8333 3.8252 2.4283 1.3893 1.3893 0.6822 0.6822 0.6826 0.6826 0.3773 0.3773 0.3907 0.1282 0.2905 0.2387 0.2241 0.1827 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.90860694 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400180.60799987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.10380068 PAW double counting = 62058.54056479 -60435.74340217 entropy T*S EENTRO = -0.01874916 eigenvalues EBANDS = -2535.83799281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.86233476 eV energy without entropy = -402.84358559 energy(sigma->0) = -402.85608504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13048 total energy-change (2. order) :-0.4411552E+01 (-0.2246099E+00) number of electron 674.0000009 magnetization 26.3188286 augmentation part 200.0870721 magnetization 18.4185872 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.422623 electrons x Angstroem Tr[quadrupol] -14403.981846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005225 eV added-field ion interaction 20.027562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66574E+00 rms(broyden)= 0.66573E+00 rms(prec ) = 0.80243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 4.4570 2.4955 1.4283 1.4283 0.6867 0.6867 0.6731 0.6731 0.4489 0.3770 0.3770 0.1282 0.2911 0.2593 0.2259 0.2259 0.1826 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67456224 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400234.70976140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80847831 PAW double counting = 61910.62276305 -60286.92686325 entropy T*S EENTRO = -0.02276578 eigenvalues EBANDS = -2463.51313726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27388724 eV energy without entropy = -407.25112146 energy(sigma->0) = -407.26629864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11772 total energy-change (2. order) :-0.2050977E+01 (-0.5887775E-01) number of electron 674.0000009 magnetization 25.4037562 augmentation part 199.9758539 magnetization 18.9879944 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.239483 electrons x Angstroem Tr[quadrupol] -14405.605969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001678 eV added-field ion interaction 9.919755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64410E+00 rms(broyden)= 0.64409E+00 rms(prec ) = 0.78213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8031 4.4441 2.4882 1.4263 1.4263 0.6865 0.6865 0.6755 0.6755 0.4483 0.3770 0.3770 0.1282 0.2928 0.2604 0.2270 0.2270 0.1826 0.1951 0.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57030296 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400266.67706640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14496361 PAW double counting = 61827.35363499 -60203.25769677 entropy T*S EENTRO = -0.02120381 eigenvalues EBANDS = -2422.23063589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32486445 eV energy without entropy = -409.30366064 energy(sigma->0) = -409.31779652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.4290932E+00 (-0.6673618E-02) number of electron 674.0000009 magnetization 24.5292850 augmentation part 199.9584630 magnetization 18.5234451 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.215539 electrons x Angstroem Tr[quadrupol] -14406.665522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001359 eV added-field ion interaction 17.288099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60295E+00 rms(broyden)= 0.60295E+00 rms(prec ) = 0.72163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7795 4.4564 2.4921 1.4282 1.4282 0.6861 0.6861 0.6754 0.6754 0.4403 0.3769 0.3769 0.1282 0.2934 0.2562 0.2269 0.2269 0.1826 0.1941 0.1802 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.93896489 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400276.59718719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75905241 PAW double counting = 61804.76389239 -60180.60776845 entropy T*S EENTRO = -0.02213048 eigenvalues EBANDS = -2419.78161811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75395768 eV energy without entropy = -409.73182720 energy(sigma->0) = -409.74658085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.5038474E+00 (-0.4883367E-02) number of electron 674.0000009 magnetization 22.5285685 augmentation part 199.9454663 magnetization 16.9539391 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.191911 electrons x Angstroem Tr[quadrupol] -14407.386552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction 19.401078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59679E+00 rms(broyden)= 0.59678E+00 rms(prec ) = 0.70591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 4.4835 2.4972 1.4320 1.4320 0.6853 0.6853 0.6779 0.6779 0.3906 0.3906 0.4349 0.3769 0.3769 0.1282 0.2944 0.2582 0.2276 0.2276 0.1826 0.1949 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.05222555 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400285.04006617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29947084 PAW double counting = 61787.56537770 -60163.40624090 entropy T*S EENTRO = -0.02120109 eigenvalues EBANDS = -2413.50020788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25780511 eV energy without entropy = -410.23660402 energy(sigma->0) = -410.25073808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11863 total energy-change (2. order) :-0.8840955E+00 (-0.1244989E-01) number of electron 674.0000009 magnetization 22.1164454 augmentation part 199.9274553 magnetization 17.4893490 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.023058 electrons x Angstroem Tr[quadrupol] -14407.896622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.299101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67862E+00 rms(broyden)= 0.67862E+00 rms(prec ) = 0.83464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7662 4.5110 2.5045 1.4360 1.4360 0.6854 0.6854 0.5886 0.5886 0.6776 0.6776 0.4446 0.3769 0.3769 0.1282 0.2924 0.2624 0.2267 0.2267 0.1826 0.1963 0.1760 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95131122 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400300.92830747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60804664 PAW double counting = 61752.06095058 -60127.91670024 entropy T*S EENTRO = -0.01389809 eigenvalues EBANDS = -2379.69614009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14190059 eV energy without entropy = -411.12800249 energy(sigma->0) = -411.13726789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) : 0.2866092E+00 (-0.9205426E-03) number of electron 674.0000009 magnetization 20.5524353 augmentation part 199.9229773 magnetization 16.1001655 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019199 electrons x Angstroem Tr[quadrupol] -14408.122998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.623399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68472E+00 rms(broyden)= 0.68472E+00 rms(prec ) = 0.84750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 4.8696 2.4992 1.7585 1.7585 1.4290 1.4290 0.6886 0.6886 0.6609 0.6609 0.6288 0.3767 0.3767 0.3935 0.3935 0.1282 0.3002 0.2463 0.2365 0.2252 0.1827 0.1917 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02881519 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400304.56032745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92383475 PAW double counting = 61745.80573748 -60121.65527026 entropy T*S EENTRO = -0.01294617 eigenvalues EBANDS = -2374.17797183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85529143 eV energy without entropy = -410.84234526 energy(sigma->0) = -410.85097604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.1775393E+00 (-0.4842013E-02) number of electron 674.0000009 magnetization 21.0831566 augmentation part 199.8896764 magnetization 17.4339827 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.064889 electrons x Angstroem Tr[quadrupol] -14409.376617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -1.719784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59918E+00 rms(broyden)= 0.59918E+00 rms(prec ) = 0.69550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 4.9172 2.4896 1.4152 1.4152 1.4380 1.4380 0.6879 0.6879 0.6511 0.6511 0.6467 0.2770 0.3767 0.3767 0.3793 0.3793 0.1282 0.2998 0.2457 0.2365 0.2252 0.1827 0.1916 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93231780 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400322.19065491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66915200 PAW double counting = 61724.80083637 -60100.59680293 entropy T*S EENTRO = -0.01020749 eigenvalues EBANDS = -2355.43030845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03283077 eV energy without entropy = -411.02262328 energy(sigma->0) = -411.02942827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) :-0.3690685E+00 (-0.4574263E-03) number of electron 674.0000009 magnetization 22.1950601 augmentation part 199.8965936 magnetization 18.2838943 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.054491 electrons x Angstroem Tr[quadrupol] -14409.032829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -1.281611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62224E+00 rms(broyden)= 0.62224E+00 rms(prec ) = 0.73403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 4.9403 2.4916 1.4720 1.4467 1.4467 1.2182 1.2182 0.6870 0.6870 0.6908 0.6373 0.6373 0.3766 0.3766 0.3847 0.3847 0.1282 0.3003 0.2472 0.2363 0.2251 0.1827 0.1920 0.1700 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37052724 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400317.76624186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32080598 PAW double counting = 61731.74363221 -60107.55958139 entropy T*S EENTRO = -0.01177917 eigenvalues EBANDS = -2360.29209915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40189927 eV energy without entropy = -411.39012010 energy(sigma->0) = -411.39797288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) : 0.2065691E+00 (-0.1208523E-02) number of electron 674.0000009 magnetization 18.5071558 augmentation part 199.9012483 magnetization 14.1021506 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.029167 electrons x Angstroem Tr[quadrupol] -14408.447216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.511947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63015E+00 rms(broyden)= 0.63015E+00 rms(prec ) = 0.74776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 5.3546 2.4109 2.4109 2.3929 1.4208 1.4208 0.7767 0.7767 0.6791 0.6791 0.6830 0.6320 0.6320 0.3765 0.3765 0.3619 0.3619 0.1282 0.2986 0.2448 0.2370 0.2250 0.1917 0.1827 0.1683 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14025311 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400311.80856611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54400189 PAW double counting = 61742.65539610 -60118.46658855 entropy T*S EENTRO = -0.01527243 eigenvalues EBANDS = -2367.03739101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19533014 eV energy without entropy = -411.18005772 energy(sigma->0) = -411.19023934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14806 total energy-change (2. order) :-0.4838800E+00 (-0.8305407E-02) number of electron 674.0000009 magnetization 5.9831846 augmentation part 199.9292033 magnetization 2.8503452 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117489 electrons x Angstroem Tr[quadrupol] -14409.124716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -2.412767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77299E+00 rms(broyden)= 0.77298E+00 rms(prec ) = 0.98703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 8.5337 4.0882 4.0882 2.0947 1.3248 1.3248 0.9734 0.9734 0.6857 0.6857 0.7502 0.5764 0.5764 0.3764 0.3764 0.4206 0.3745 0.1282 0.3017 0.2782 0.2391 0.2391 0.2249 0.1827 0.1915 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23905459 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400313.41252194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26106706 PAW double counting = 61738.47402241 -60114.57040498 entropy T*S EENTRO = -0.00288926 eigenvalues EBANDS = -2363.46037487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67921014 eV energy without entropy = -411.67632088 energy(sigma->0) = -411.67824705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17494 total energy-change (2. order) : 0.8987459E-01 (-0.8420305E-01) number of electron 674.0000009 magnetization 5.6947048 augmentation part 200.0512368 magnetization 5.2085627 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.362640 electrons x Angstroem Tr[quadrupol] -14412.508857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003847 eV added-field ion interaction -9.611175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98830E+00 rms(broyden)= 0.98829E+00 rms(prec ) = 0.13264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 11.4475 3.4487 3.4487 2.0210 1.4561 1.4561 0.9045 0.9045 0.8406 0.6867 0.6867 0.5695 0.4909 0.4909 0.3768 0.3768 0.4502 0.3436 0.1282 0.3033 0.2786 0.2422 0.2365 0.2252 0.1827 0.1915 0.1708 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.03720268 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400340.70697468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73534757 PAW double counting = 61714.74226274 -60091.72878499 entropy T*S EENTRO = 0.00699256 eigenvalues EBANDS = -2328.46821830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58933555 eV energy without entropy = -411.59632812 energy(sigma->0) = -411.59166641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16095 total energy-change (2. order) :-0.6243626E+00 (-0.1916320E-01) number of electron 674.0000009 magnetization 7.5981634 augmentation part 200.0105380 magnetization 7.1083967 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.432281 electrons x Angstroem Tr[quadrupol] -14413.695357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005467 eV added-field ion interaction -12.746668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79340E+00 rms(broyden)= 0.79340E+00 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 12.2900 3.3112 3.3112 2.0911 1.5540 1.5540 0.9109 0.9109 0.6784 0.6784 0.6589 0.6589 0.6661 0.6661 0.5469 0.3765 0.3765 0.3425 0.3425 0.1282 0.2947 0.2481 0.2377 0.2377 0.2250 0.1827 0.1915 0.1711 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90009100 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400360.92813673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97003800 PAW double counting = 61709.58803984 -60086.73004738 entropy T*S EENTRO = 0.00148064 eigenvalues EBANDS = -2304.80800043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21369820 eV energy without entropy = -412.21517884 energy(sigma->0) = -412.21419175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16242 total energy-change (2. order) :-0.6426558E+00 (-0.2066610E-01) number of electron 674.0000009 magnetization 5.9520515 augmentation part 199.9491498 magnetization 4.9652304 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.459357 electrons x Angstroem Tr[quadrupol] -14414.501978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006173 eV added-field ion interaction -12.174499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51899E+00 rms(broyden)= 0.51898E+00 rms(prec ) = 0.65399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 14.5673 3.4294 3.4294 2.1299 1.6147 1.6147 0.9866 0.9866 0.8075 0.8075 0.6834 0.6834 0.6030 0.6030 0.5605 0.3765 0.3765 0.3743 0.3743 0.1282 0.3006 0.2824 0.2406 0.2380 0.2252 0.2075 0.1827 0.1915 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47155351 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400375.50463023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12805741 PAW double counting = 61694.00429018 -60070.96982048 entropy T*S EENTRO = 0.00529725 eigenvalues EBANDS = -2290.78393848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85635400 eV energy without entropy = -412.86165125 energy(sigma->0) = -412.85811975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15664 total energy-change (2. order) :-0.1354747E+01 (-0.1263185E-01) number of electron 674.0000009 magnetization 2.9100188 augmentation part 199.9422290 magnetization 2.1860033 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.505112 electrons x Angstroem Tr[quadrupol] -14416.234543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007464 eV added-field ion interaction -11.880090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32551E+00 rms(broyden)= 0.32549E+00 rms(prec ) = 0.35144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 17.1856 3.2951 3.2951 2.0711 1.7161 1.7161 1.0184 1.0184 0.8553 0.8553 0.6845 0.6845 0.5741 0.5741 0.5606 0.4690 0.3766 0.3766 0.3628 0.1282 0.3121 0.2964 0.2444 0.2385 0.2360 0.2248 0.1915 0.1827 0.1665 0.1714 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.76467166 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400394.30354476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64694656 PAW double counting = 61673.14879047 -60050.17608339 entropy T*S EENTRO = 0.00588342 eigenvalues EBANDS = -2272.09060215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21110133 eV energy without entropy = -414.21698474 energy(sigma->0) = -414.21306247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15069 total energy-change (2. order) :-0.1252176E+01 (-0.7190583E-02) number of electron 674.0000009 magnetization 2.3910424 augmentation part 199.9692256 magnetization 2.2461010 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.561795 electrons x Angstroem Tr[quadrupol] -14417.982035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009233 eV added-field ion interaction -13.213280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29402E+00 rms(broyden)= 0.29401E+00 rms(prec ) = 0.36641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 17.7501 3.2175 3.2175 2.0322 1.7817 1.7817 0.9876 0.9876 0.8810 0.8810 0.6851 0.6851 0.5490 0.5490 0.5616 0.3766 0.3766 0.4401 0.3926 0.3104 0.3104 0.1282 0.2502 0.2502 0.2421 0.2375 0.2252 0.1916 0.1827 0.1691 0.1691 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.42971186 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400410.13129719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32378136 PAW double counting = 61657.90197897 -60035.18526184 entropy T*S EENTRO = 0.00482301 eigenvalues EBANDS = -2254.59985081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46327778 eV energy without entropy = -415.46810078 energy(sigma->0) = -415.46488545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12047 total energy-change (2. order) :-0.2969244E+00 (-0.1598150E-02) number of electron 674.0000009 magnetization 2.6732456 augmentation part 199.9744581 magnetization 2.6336615 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.588767 electrons x Angstroem Tr[quadrupol] -14418.349862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010141 eV added-field ion interaction -13.847643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29000E+00 rms(broyden)= 0.29000E+00 rms(prec ) = 0.37156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 17.6701 3.2793 3.2793 2.0405 1.8200 1.8200 0.9367 0.9367 0.9385 0.9385 0.6883 0.6883 0.5778 0.5778 0.5928 0.5235 0.5235 0.3765 0.3765 0.3816 0.3816 0.1282 0.3033 0.2976 0.2406 0.2406 0.2250 0.2309 0.1827 0.1915 0.1708 0.1680 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79444157 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400413.24903491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01422720 PAW double counting = 61653.87754548 -60031.24525077 entropy T*S EENTRO = 0.00530332 eigenvalues EBANDS = -2250.75027094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76020220 eV energy without entropy = -415.76550552 energy(sigma->0) = -415.76196997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12911 total energy-change (2. order) :-0.3447498E+00 (-0.3605827E-02) number of electron 674.0000009 magnetization 3.2621071 augmentation part 199.9813773 magnetization 3.1424493 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.611610 electrons x Angstroem Tr[quadrupol] -14418.160940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010943 eV added-field ion interaction -14.384908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25037E+00 rms(broyden)= 0.25037E+00 rms(prec ) = 0.30949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 17.5284 3.5883 3.5883 2.0890 1.8083 1.8083 1.1958 1.1958 0.8982 0.8982 0.6796 0.6796 0.7082 0.7082 0.6356 0.5741 0.5741 0.4549 0.3765 0.3765 0.3597 0.1282 0.3116 0.2951 0.2566 0.2429 0.2249 0.2369 0.2329 0.1827 0.1915 0.1706 0.1678 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.25637374 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400407.68043701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66526140 PAW double counting = 61656.21009122 -60033.60625054 entropy T*S EENTRO = 0.00443517 eigenvalues EBANDS = -2255.74726286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10495203 eV energy without entropy = -416.10938720 energy(sigma->0) = -416.10643042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14496 total energy-change (2. order) :-0.5514641E+00 (-0.8600693E-02) number of electron 674.0000009 magnetization 2.5458477 augmentation part 200.0096397 magnetization 2.2436059 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.603581 electrons x Angstroem Tr[quadrupol] -14416.573191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010658 eV added-field ion interaction -34.005483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20265E+00 rms(broyden)= 0.20264E+00 rms(prec ) = 0.23330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 18.7461 3.4941 3.4941 1.8759 1.8759 1.8117 1.4319 1.4319 0.9136 0.9136 0.6827 0.6827 0.6730 0.6730 0.6105 0.6105 0.5507 0.5507 0.3765 0.3765 0.3647 0.3561 0.1282 0.3148 0.2900 0.2464 0.2427 0.2370 0.2251 0.2200 0.1827 0.1915 0.1708 0.1677 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.63608463 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400385.68434565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07860405 PAW double counting = 61679.74096004 -60057.25882753 entropy T*S EENTRO = 0.00403022 eigenvalues EBANDS = -2257.96575873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65641612 eV energy without entropy = -416.66044634 energy(sigma->0) = -416.65775953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12168 total energy-change (2. order) :-0.2879711E+00 (-0.1562626E-02) number of electron 674.0000009 magnetization 1.8534854 augmentation part 200.0425004 magnetization 1.6746111 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.571532 electrons x Angstroem Tr[quadrupol] -14415.895470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009556 eV added-field ion interaction -40.726044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18639E+00 rms(broyden)= 0.18639E+00 rms(prec ) = 0.22487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 20.0219 3.3402 3.3402 2.1886 2.1886 1.5420 1.5420 1.4063 0.9472 0.9472 0.6839 0.6839 0.6528 0.6528 0.6737 0.6737 0.5126 0.5126 0.4886 0.3765 0.3765 0.3590 0.1282 0.3172 0.2916 0.2791 0.2431 0.2377 0.2250 0.2320 0.1827 0.1915 0.2004 0.1708 0.1677 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.91662529 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400370.61034956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68375691 PAW double counting = 61702.91462487 -60080.69357980 entropy T*S EENTRO = 0.00316915 eigenvalues EBANDS = -2265.95147092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94438721 eV energy without entropy = -416.94755636 energy(sigma->0) = -416.94544359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.2001413E-01 (-0.8617995E-03) number of electron 674.0000009 magnetization 1.2808304 augmentation part 200.0692056 magnetization 1.2308237 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.558845 electrons x Angstroem Tr[quadrupol] -14415.615820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009137 eV added-field ion interaction -43.156811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16686E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.21117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 21.0949 3.2533 3.2533 2.4018 2.4018 1.6108 1.6108 1.3329 1.0019 1.0019 0.6829 0.6829 0.7432 0.7432 0.6470 0.6470 0.5701 0.5243 0.5243 0.3765 0.3765 0.3694 0.3515 0.1282 0.3121 0.2916 0.2462 0.2392 0.2392 0.2252 0.2280 0.1915 0.1827 0.1636 0.1677 0.1707 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.48627743 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400360.47044706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56471445 PAW double counting = 61714.51457127 -60092.48527488 entropy T*S EENTRO = 0.00309145 eigenvalues EBANDS = -2273.37017085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96440133 eV energy without entropy = -416.96749278 energy(sigma->0) = -416.96543182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) :-0.1472386E-01 (-0.1026923E-02) number of electron 674.0000009 magnetization 1.3442354 augmentation part 200.1036833 magnetization 1.3838401 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.545938 electrons x Angstroem Tr[quadrupol] -14415.223451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008719 eV added-field ion interaction -42.160067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14780E+00 rms(broyden)= 0.14780E+00 rms(prec ) = 0.19065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 21.1123 3.2678 3.2678 2.4325 2.4325 1.6508 1.6508 1.3909 1.0285 1.0285 0.8065 0.8065 0.6819 0.6819 0.6408 0.6408 0.5590 0.5590 0.5754 0.3765 0.3765 0.4389 0.3516 0.3369 0.1282 0.3009 0.2868 0.2436 0.2436 0.2364 0.2258 0.2243 0.1915 0.1827 0.1706 0.1634 0.1679 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.48343884 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400343.26686252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41961458 PAW double counting = 61722.78613806 -60100.92247370 entropy T*S EENTRO = 0.00205900 eigenvalues EBANDS = -2291.27387629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97912519 eV energy without entropy = -416.98118419 energy(sigma->0) = -416.97981152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.6114143E-01 (-0.7916071E-03) number of electron 674.0000009 magnetization 1.8299431 augmentation part 200.1222382 magnetization 1.8181903 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.516517 electrons x Angstroem Tr[quadrupol] -14414.462614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007805 eV added-field ion interaction -39.887981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11339E+00 rms(broyden)= 0.11339E+00 rms(prec ) = 0.14112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 21.0376 3.2657 3.2657 2.4852 2.4852 1.6257 1.6257 1.4784 1.0497 1.0497 0.9426 0.9426 0.6816 0.6816 0.6512 0.6512 0.5783 0.5783 0.5504 0.5504 0.3765 0.3765 0.3839 0.3595 0.1282 0.3174 0.2940 0.2868 0.2430 0.2430 0.2372 0.2249 0.2244 0.1915 0.1827 0.1707 0.1678 0.1634 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.75643918 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400322.34097181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26699919 PAW double counting = 61728.50208624 -60106.67227105 entropy T*S EENTRO = 0.00195154 eigenvalues EBANDS = -2314.34733676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04026662 eV energy without entropy = -417.04221816 energy(sigma->0) = -417.04091714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11889 total energy-change (2. order) :-0.9911419E-01 (-0.1088007E-02) number of electron 674.0000009 magnetization 1.9134606 augmentation part 200.1383921 magnetization 1.7506862 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.459573 electrons x Angstroem Tr[quadrupol] -14413.415651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006179 eV added-field ion interaction -34.119307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86875E-01 rms(broyden)= 0.86873E-01 rms(prec ) = 0.97835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 21.3277 3.2382 3.2382 2.5469 2.5469 1.5817 1.5817 1.6118 1.0258 1.0258 1.0483 1.0483 0.6822 0.6822 0.6534 0.6534 0.5995 0.5995 0.5711 0.5711 0.4998 0.3765 0.3765 0.3567 0.3567 0.1282 0.3111 0.2939 0.2734 0.2423 0.2423 0.2371 0.2247 0.2247 0.1915 0.1827 0.1707 0.1678 0.1634 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.52673976 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400294.12232736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08140968 PAW double counting = 61736.78222892 -60114.95889700 entropy T*S EENTRO = 0.00193227 eigenvalues EBANDS = -2348.24330394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13938082 eV energy without entropy = -417.14131309 energy(sigma->0) = -417.14002491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10966 total energy-change (2. order) :-0.7744535E-01 (-0.4474445E-03) number of electron 674.0000009 magnetization 1.8053641 augmentation part 200.1552703 magnetization 1.5856171 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.414086 electrons x Angstroem Tr[quadrupol] -14412.657269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005016 eV added-field ion interaction -29.506819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72809E-01 rms(broyden)= 0.72808E-01 rms(prec ) = 0.77975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 21.5298 3.2002 3.2002 3.0078 1.9690 1.9690 1.7714 1.7714 1.2146 1.2146 0.9475 0.9475 0.6831 0.6831 0.7370 0.7370 0.6307 0.6307 0.5791 0.5791 0.5384 0.3765 0.3765 0.4079 0.3478 0.3478 0.1282 0.3075 0.2918 0.2731 0.2424 0.2424 0.2366 0.2252 0.2245 0.1915 0.1827 0.1707 0.1678 0.1634 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.14039034 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400272.19160849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92970865 PAW double counting = 61738.08595462 -60116.27560869 entropy T*S EENTRO = 0.00203195 eigenvalues EBANDS = -2374.70053140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21682617 eV energy without entropy = -417.21885812 energy(sigma->0) = -417.21750349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.9301587E-01 (-0.6013212E-03) number of electron 674.0000009 magnetization 1.8331975 augmentation part 200.1811488 magnetization 1.5864666 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.350260 electrons x Angstroem Tr[quadrupol] -14411.602614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003589 eV added-field ion interaction -21.823618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55048E-01 rms(broyden)= 0.55045E-01 rms(prec ) = 0.57369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 21.3487 3.4598 3.1536 3.1536 2.2508 2.2508 1.7154 1.7154 1.4066 1.4066 0.9546 0.9546 0.6830 0.6830 0.7658 0.7658 0.6372 0.6372 0.5821 0.5821 0.5392 0.5392 0.3765 0.3765 0.3748 0.3547 0.1282 0.3271 0.3014 0.2918 0.2672 0.2420 0.2420 0.2371 0.2249 0.2247 0.1915 0.1827 0.1707 0.1678 0.1634 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.82501863 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400241.75661935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73933050 PAW double counting = 61739.87087178 -60118.10625874 entropy T*S EENTRO = 0.00202592 eigenvalues EBANDS = -2412.67704763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30984204 eV energy without entropy = -417.31186796 energy(sigma->0) = -417.31051734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.2581500E-02 (-0.6097639E-03) number of electron 674.0000009 magnetization 1.6615027 augmentation part 200.1997138 magnetization 1.3698387 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.259546 electrons x Angstroem Tr[quadrupol] -14410.284784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001971 eV added-field ion interaction -13.848331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58570E-01 rms(broyden)= 0.58567E-01 rms(prec ) = 0.62454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 21.3064 4.0992 3.1455 3.1455 2.5354 2.5354 1.6016 1.6016 1.4884 1.4884 0.9595 0.9595 0.6831 0.6831 0.7510 0.7510 0.6417 0.6417 0.6238 0.6238 0.5744 0.5744 0.3765 0.3765 0.4345 0.3510 0.3510 0.1282 0.3049 0.3049 0.2873 0.2644 0.2422 0.2422 0.2367 0.2251 0.2246 0.1915 0.1827 0.1707 0.1678 0.1634 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.80192400 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400208.50936415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65713635 PAW double counting = 61748.56410288 -60126.85164298 entropy T*S EENTRO = 0.00231794 eigenvalues EBANDS = -2453.76973443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31242354 eV energy without entropy = -417.31474148 energy(sigma->0) = -417.31319618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) : 0.2554562E-01 (-0.4362351E-03) number of electron 674.0000009 magnetization 1.0058187 augmentation part 200.2104861 magnetization 0.7220192 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.179127 electrons x Angstroem Tr[quadrupol] -14409.140310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction -7.954144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56675E-01 rms(broyden)= 0.56672E-01 rms(prec ) = 0.58494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 21.6891 5.2325 3.1674 3.1674 2.5357 2.5357 1.8240 1.5466 1.5466 1.4442 0.9723 0.9723 0.8797 0.6828 0.6828 0.7719 0.7719 0.6457 0.6457 0.6362 0.5612 0.5612 0.5475 0.3765 0.3765 0.3654 0.3654 0.1282 0.3354 0.3074 0.2902 0.2781 0.2554 0.2422 0.2422 0.2370 0.2250 0.2246 0.1915 0.1827 0.1707 0.1678 0.1634 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.69714265 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400180.93409851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62860413 PAW double counting = 61757.73328039 -60136.06509617 entropy T*S EENTRO = 0.00196925 eigenvalues EBANDS = -2487.14151651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28687792 eV energy without entropy = -417.28884716 energy(sigma->0) = -417.28753433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.1405012E+00 (-0.4459986E-03) number of electron 674.0000009 magnetization -0.2511762 augmentation part 200.2184342 magnetization -0.4101017 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.142737 electrons x Angstroem Tr[quadrupol] -14408.512530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -5.060628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41209E-01 rms(broyden)= 0.41208E-01 rms(prec ) = 0.43486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 22.6714 3.3249 3.3249 3.5253 2.5803 2.5803 1.5691 1.5691 0.9286 0.9286 0.9696 0.9696 0.6604 0.6604 0.6825 0.5186 0.5186 0.5977 0.5389 0.5389 0.4112 0.4112 0.1156 0.3613 0.3147 0.3147 0.3176 0.2888 0.2718 0.2485 0.2419 0.2419 0.2241 0.2278 0.1921 0.1836 0.1725 0.1635 0.1680 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.59100098 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.66312261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45406545 PAW double counting = 61762.54019674 -60140.91690983 entropy T*S EENTRO = 0.00138562 eigenvalues EBANDS = -2506.22683231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42737911 eV energy without entropy = -417.42876473 energy(sigma->0) = -417.42784098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12470 total energy-change (2. order) :-0.1480483E+00 (-0.1083341E-02) number of electron 674.0000009 magnetization -0.0264645 augmentation part 200.2136861 magnetization 0.1020956 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.211418 electrons x Angstroem Tr[quadrupol] -14409.409759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -7.495657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39952E-01 rms(broyden)= 0.39949E-01 rms(prec ) = 0.45634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 22.4819 4.1934 3.2362 3.2362 2.3058 2.3058 1.6523 1.6523 1.4500 0.9349 0.9349 0.9129 0.6641 0.6641 0.8002 0.5168 0.5168 0.5624 0.5441 0.5441 0.5024 0.4004 0.1238 0.3733 0.3504 0.3156 0.3156 0.1726 0.1635 0.1681 0.1659 0.1842 0.1920 0.3023 0.2890 0.2704 0.2244 0.2278 0.2431 0.2431 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.15526070 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400182.54832977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34268860 PAW double counting = 61752.73639464 -60131.10365239 entropy T*S EENTRO = 0.00152032 eigenvalues EBANDS = -2485.95214634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57542738 eV energy without entropy = -417.57694770 energy(sigma->0) = -417.57593416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.3665575E-01 (-0.3170969E-03) number of electron 674.0000009 magnetization 0.1807527 augmentation part 200.2069192 magnetization 0.2443410 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.198275 electrons x Angstroem Tr[quadrupol] -14408.939063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction -7.029689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26231E-01 rms(broyden)= 0.26231E-01 rms(prec ) = 0.31397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 22.2077 4.8608 3.2000 3.2000 2.8365 1.7984 1.7984 1.6545 1.6545 0.9356 0.9356 0.9137 0.9137 0.6677 0.6677 0.5236 0.5236 0.6172 0.5931 0.5931 0.5024 0.5024 0.3885 0.3885 0.1208 0.3511 0.3159 0.3159 0.3030 0.2892 0.2709 0.2430 0.2430 0.2421 0.2244 0.2278 0.1920 0.1840 0.1724 0.1636 0.1680 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.62138661 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400174.60320088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30959595 PAW double counting = 61751.24740010 -60129.53861880 entropy T*S EENTRO = 0.00156012 eigenvalues EBANDS = -2494.44304308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61208313 eV energy without entropy = -417.61364325 energy(sigma->0) = -417.61260317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.2210662E-01 (-0.1465934E-03) number of electron 674.0000009 magnetization 0.1902390 augmentation part 200.1998841 magnetization 0.1977859 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.191931 electrons x Angstroem Tr[quadrupol] -14408.633941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -6.804764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18066E-01 rms(broyden)= 0.18065E-01 rms(prec ) = 0.20681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 22.1359 5.9193 3.2170 3.2170 2.8870 1.8669 1.8669 1.5795 1.5795 1.1492 0.9313 0.9313 0.8560 0.8560 0.6793 0.6793 0.5239 0.5239 0.5801 0.5801 0.4975 0.4975 0.4006 0.4006 0.1184 0.3788 0.3387 0.3233 0.3233 0.1636 0.1723 0.1679 0.1659 0.1839 0.1920 0.3027 0.2893 0.2702 0.2243 0.2277 0.2431 0.2431 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84638357 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400170.24972392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28961553 PAW double counting = 61753.34471662 -60131.61386251 entropy T*S EENTRO = 0.00133953 eigenvalues EBANDS = -2499.04549542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63418975 eV energy without entropy = -417.63552928 energy(sigma->0) = -417.63463626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.3114216E-01 (-0.9583858E-04) number of electron 674.0000009 magnetization 0.1034211 augmentation part 200.1967168 magnetization 0.0965070 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.185238 electrons x Angstroem Tr[quadrupol] -14408.285751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001004 eV added-field ion interaction -6.567483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13394E-01 rms(broyden)= 0.13393E-01 rms(prec ) = 0.14117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 22.1960 7.4476 3.2188 3.2188 2.8927 1.7278 1.7278 1.6563 1.6563 1.4405 0.9301 0.9301 0.9183 0.9183 0.6829 0.6829 0.5260 0.5260 0.5833 0.5833 0.5637 0.4835 0.4835 0.4175 0.1193 0.3893 0.3491 0.3151 0.3151 0.3177 0.1636 0.1724 0.1680 0.1659 0.1840 0.1921 0.2913 0.2821 0.2710 0.2243 0.2276 0.2424 0.2424 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.08373819 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.81549057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25552060 PAW double counting = 61756.97693718 -60135.25931095 entropy T*S EENTRO = 0.00128213 eigenvalues EBANDS = -2504.70084534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66533190 eV energy without entropy = -417.66661403 energy(sigma->0) = -417.66575928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.4329878E-01 (-0.4607909E-04) number of electron 674.0000009 magnetization 0.2074313 augmentation part 200.1975075 magnetization 0.2089868 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.178606 electrons x Angstroem Tr[quadrupol] -14408.000273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000933 eV added-field ion interaction -6.332350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12138E-01 rms(broyden)= 0.12138E-01 rms(prec ) = 0.14468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 18.0773 6.4608 3.0136 3.0136 2.5450 2.1670 1.3494 1.3494 1.1850 1.1850 0.8687 0.8687 0.6332 0.6332 0.7120 0.7120 0.6074 0.6074 0.5754 0.5569 0.0542 0.4979 0.3924 0.3777 0.3491 0.1634 0.1665 0.1683 0.1705 0.1917 0.3105 0.2985 0.2111 0.2832 0.2752 0.2694 0.2254 0.2441 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31894201 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400159.98226452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20926273 PAW double counting = 61758.87625455 -60137.17873704 entropy T*S EENTRO = 0.00129551 eigenvalues EBANDS = -2509.74622078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70863069 eV energy without entropy = -417.70992619 energy(sigma->0) = -417.70906252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.2280923E-01 (-0.3007677E-04) number of electron 674.0000009 magnetization 0.0180416 augmentation part 200.1962666 magnetization -0.0071250 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.178151 electrons x Angstroem Tr[quadrupol] -14407.927142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction -6.316189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11404E-01 rms(broyden)= 0.11404E-01 rms(prec ) = 0.13639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 20.2780 6.5786 2.9521 2.9521 2.4600 2.4406 1.8047 1.2190 1.2190 1.0238 0.9388 0.9388 0.7748 0.7748 0.6517 0.6517 0.6110 0.6110 0.5991 0.5395 0.5395 0.0526 0.3961 0.3778 0.3592 0.3367 0.1634 0.1665 0.1683 0.1705 0.1918 0.2103 0.3106 0.2979 0.2836 0.2254 0.2709 0.2422 0.2422 0.2441 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.33510773 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400159.25321396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19213437 PAW double counting = 61758.96421196 -60137.25850743 entropy T*S EENTRO = 0.00127956 eigenvalues EBANDS = -2510.50528900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73143991 eV energy without entropy = -417.73271947 energy(sigma->0) = -417.73186643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.3784746E-01 (-0.1931854E-04) number of electron 674.0000009 magnetization -0.0235357 augmentation part 200.1983805 magnetization -0.0127325 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.184468 electrons x Angstroem Tr[quadrupol] -14407.893359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000996 eV added-field ion interaction -6.540161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11423E-01 rms(broyden)= 0.11423E-01 rms(prec ) = 0.15477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 20.7437 6.9395 2.9525 2.9525 2.5147 2.5147 1.9898 1.2627 1.2627 1.0359 1.0359 0.8703 0.7851 0.7851 0.6796 0.6796 0.7483 0.6164 0.6164 0.5370 0.5370 0.0587 0.4535 0.3957 0.3786 0.3514 0.1634 0.1665 0.1683 0.1706 0.1914 0.3193 0.3072 0.2980 0.2088 0.2813 0.2707 0.2253 0.2561 0.2411 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11106848 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400158.76845557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15218774 PAW double counting = 61757.98323374 -60136.29050919 entropy T*S EENTRO = 0.00123012 eigenvalues EBANDS = -2510.75087957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76928738 eV energy without entropy = -417.77051750 energy(sigma->0) = -417.76969742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9929 total energy-change (2. order) :-0.2525494E-01 (-0.1372942E-04) number of electron 674.0000009 magnetization 0.0008951 augmentation part 200.1982819 magnetization 0.0159422 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192257 electrons x Angstroem Tr[quadrupol] -14407.894718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001081 eV added-field ion interaction -6.816332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11369E-01 rms(broyden)= 0.11368E-01 rms(prec ) = 0.16096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 20.7253 7.4064 2.9470 2.9470 2.5135 2.5135 2.0817 1.3026 1.3026 1.0402 1.0402 0.8977 0.8977 0.8167 0.8167 0.6441 0.6441 0.6377 0.6377 0.5469 0.5469 0.5325 0.0630 0.4023 0.3834 0.3731 0.3447 0.1635 0.1664 0.1683 0.1705 0.1914 0.2078 0.3112 0.2985 0.2933 0.2251 0.2754 0.2706 0.2411 0.2434 0.2434 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83481202 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400159.16783354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12656640 PAW double counting = 61756.90035965 -60135.20514776 entropy T*S EENTRO = 0.00124839 eigenvalues EBANDS = -2510.07738431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79454231 eV energy without entropy = -417.79579070 energy(sigma->0) = -417.79495844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8668 total energy-change (2. order) :-0.1193946E-01 (-0.6695265E-05) number of electron 674.0000009 magnetization 0.0038498 augmentation part 200.1975967 magnetization 0.0104835 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.197492 electrons x Angstroem Tr[quadrupol] -14407.901074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction -7.001941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10620E-01 rms(broyden)= 0.10620E-01 rms(prec ) = 0.15712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 20.7316 8.0295 2.9487 2.9487 2.4806 2.4806 2.2011 1.4778 1.2958 1.2958 1.0409 1.0409 0.8766 0.7686 0.6253 0.6253 0.7015 0.7015 0.6153 0.6153 0.5633 0.5188 0.0674 0.4460 0.4091 0.3806 0.3586 0.3416 0.1634 0.1664 0.1682 0.1704 0.1914 0.3128 0.2077 0.2982 0.2905 0.2251 0.2746 0.2706 0.2406 0.2435 0.2435 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64914298 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400159.74711509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11627950 PAW double counting = 61756.51617489 -60134.81700358 entropy T*S EENTRO = 0.00122117 eigenvalues EBANDS = -2509.31801849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80648177 eV energy without entropy = -417.80770294 energy(sigma->0) = -417.80688883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7925 total energy-change (2. order) :-0.6431059E-02 (-0.3689238E-05) number of electron 674.0000009 magnetization -0.0112439 augmentation part 200.1974360 magnetization -0.0074923 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.200935 electrons x Angstroem Tr[quadrupol] -14407.910189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001181 eV added-field ion interaction -7.123981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93222E-02 rms(broyden)= 0.93221E-02 rms(prec ) = 0.13827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 13.2562 8.2604 2.6375 2.6375 2.5342 2.5342 1.9527 1.2102 1.2102 1.0464 1.0464 0.8001 0.7570 0.7570 0.6598 0.6598 0.6148 0.6148 0.5228 0.5228 0.0677 0.3846 0.3846 0.3634 0.3634 0.1884 0.1636 0.1700 0.1679 0.1662 0.3083 0.2984 0.2883 0.2249 0.2770 0.2708 0.2503 0.2430 0.2430 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.52706308 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400160.26919833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11153986 PAW double counting = 61756.33441800 -60134.63407928 entropy T*S EENTRO = 0.00126390 eigenvalues EBANDS = -2508.67675691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81291283 eV energy without entropy = -417.81417673 energy(sigma->0) = -417.81333413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7996 total energy-change (2. order) :-0.3301768E-02 (-0.3931796E-05) number of electron 674.0000009 magnetization -0.0200130 augmentation part 200.1977113 magnetization -0.0145266 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.204924 electrons x Angstroem Tr[quadrupol] -14407.982698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction -6.654010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39410E-02 rms(broyden)= 0.39405E-02 rms(prec ) = 0.55299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 13.2792 9.2515 2.6390 2.6390 2.5306 2.5306 1.9688 1.2507 1.2507 1.2157 0.7981 0.7981 0.9038 0.8205 0.6697 0.6697 0.6366 0.5748 0.5748 0.0552 0.5078 0.5296 0.3900 0.3900 0.3605 0.3480 0.1883 0.1635 0.1698 0.1677 0.1659 0.3094 0.2906 0.2869 0.2250 0.2731 0.2697 0.2497 0.2446 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.99698684 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400161.27927966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10922923 PAW double counting = 61755.49489574 -60133.79293777 entropy T*S EENTRO = 0.00130853 eigenvalues EBANDS = -2508.13925437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81621460 eV energy without entropy = -417.81752313 energy(sigma->0) = -417.81665078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7559 total energy-change (2. order) :-0.1219174E-02 (-0.2836957E-05) number of electron 674.0000009 magnetization -0.0193855 augmentation part 200.1980973 magnetization -0.0128802 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.206565 electrons x Angstroem Tr[quadrupol] -14408.034706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001248 eV added-field ion interaction -6.090980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24368E-02 rms(broyden)= 0.24363E-02 rms(prec ) = 0.26083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 13.3272 9.6007 2.6109 2.6109 2.5218 2.5218 1.9762 1.3803 1.3803 1.3102 0.9406 0.9406 0.9693 0.7907 0.6393 0.6393 0.6299 0.6299 0.6423 0.0452 0.5147 0.5147 0.3907 0.3907 0.3630 0.1882 0.1635 0.1696 0.1678 0.1659 0.3464 0.3111 0.3111 0.2901 0.2251 0.2811 0.2722 0.2681 0.2498 0.2444 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55999682 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400161.78197459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10803087 PAW double counting = 61755.12691230 -60133.42589869 entropy T*S EENTRO = 0.00132911 eigenvalues EBANDS = -2508.19866644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81743378 eV energy without entropy = -417.81876288 energy(sigma->0) = -417.81787681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7049 total energy-change (2. order) :-0.8525693E-03 (-0.1872208E-05) number of electron 674.0000009 magnetization -0.0081353 augmentation part 200.1981367 magnetization -0.0025532 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.208802 electrons x Angstroem Tr[quadrupol] -14407.738740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -12.386796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14046E-02 rms(broyden)= 0.14042E-02 rms(prec ) = 0.15195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 13.5967 9.6202 2.7551 2.7551 2.4934 2.4934 2.0483 1.4966 1.4966 1.1353 1.1353 1.0122 1.0122 0.7912 0.6902 0.6902 0.6165 0.6165 0.6051 0.6051 0.0451 0.5054 0.5054 0.3900 0.3900 0.3637 0.3470 0.1871 0.1635 0.1697 0.1677 0.1659 0.3094 0.2911 0.2985 0.2249 0.2728 0.2694 0.2559 0.2484 0.2420 0.2420 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.26415376 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400162.34584746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10759278 PAW double counting = 61754.98090135 -60133.28173211 entropy T*S EENTRO = 0.00131348 eigenvalues EBANDS = -2501.33750500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81828634 eV energy without entropy = -417.81959982 energy(sigma->0) = -417.81872417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6852 total energy-change (2. order) :-0.4094667E-03 (-0.1187039E-05) number of electron 674.0000009 magnetization 0.0049377 augmentation part 200.1977586 magnetization 0.0074636 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.210926 electrons x Angstroem Tr[quadrupol] -14407.595436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001302 eV added-field ion interaction -15.659460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83446E-03 rms(broyden)= 0.83394E-03 rms(prec ) = 0.94029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 13.5821 9.7558 2.7769 2.7769 2.5405 2.5405 1.8966 1.8741 1.5652 1.0322 1.0322 1.1084 1.1084 0.7932 0.7396 0.7396 0.6281 0.6281 0.6010 0.6010 0.5444 0.0540 0.5086 0.4123 0.3925 0.3680 0.3548 0.3445 0.1883 0.1635 0.1697 0.1658 0.1673 0.3083 0.2918 0.2945 0.2246 0.2730 0.2694 0.2524 0.2487 0.2440 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99146365 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400162.84986897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10820231 PAW double counting = 61754.90887360 -60133.20895292 entropy T*S EENTRO = 0.00131640 eigenvalues EBANDS = -2497.56256673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81869581 eV energy without entropy = -417.82001221 energy(sigma->0) = -417.81913461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6608 total energy-change (2. order) :-0.3324760E-03 (-0.7028617E-06) number of electron 674.0000009 magnetization 0.0115472 augmentation part 200.1973101 magnetization 0.0109297 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.212415 electrons x Angstroem Tr[quadrupol] -14407.579893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001320 eV added-field ion interaction -16.403745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81273E-03 rms(broyden)= 0.81223E-03 rms(prec ) = 0.99979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 10.3819 7.9920 2.2273 2.2273 2.4655 2.4655 2.1898 1.6474 1.3226 1.3226 1.2564 0.8004 0.7510 0.7510 0.6220 0.6220 0.6419 0.5890 0.5890 0.5306 0.5306 0.0607 0.3956 0.3660 0.3457 0.1783 0.1677 0.1636 0.1659 0.3053 0.3053 0.2228 0.3046 0.2347 0.2411 0.2473 0.2493 0.2689 0.2689 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.24716023 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400163.38897557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10953499 PAW double counting = 61754.92951504 -60133.22922882 entropy T*S EENTRO = 0.00130928 eigenvalues EBANDS = -2496.28118029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81902829 eV energy without entropy = -417.82033757 energy(sigma->0) = -417.81946471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.2739303E-03 (-0.5181343E-06) number of electron 674.0000009 magnetization 0.0092002 augmentation part 200.1970884 magnetization 0.0067305 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.213284 electrons x Angstroem Tr[quadrupol] -14407.619352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction -15.834515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75451E-03 rms(broyden)= 0.75400E-03 rms(prec ) = 0.83134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 10.5050 7.9699 2.2068 2.2068 2.6946 2.4325 2.3007 1.7542 1.3224 1.3224 1.3818 0.7880 0.7880 0.6398 0.6398 0.7279 0.6073 0.6073 0.6067 0.5689 0.5689 0.0541 0.4826 0.3948 0.3687 0.1802 0.1676 0.1659 0.1635 0.3460 0.2088 0.3057 0.3057 0.2998 0.2266 0.2698 0.2729 0.2411 0.2513 0.2481 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.81637947 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400163.71630175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11041254 PAW double counting = 61754.88866783 -60133.18768358 entropy T*S EENTRO = 0.00131094 eigenvalues EBANDS = -2496.52492452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81930222 eV energy without entropy = -417.82061316 energy(sigma->0) = -417.81973920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3964 total energy-change (2. order) :-0.1334575E-03 (-0.1708226E-06) number of electron 674.0000009 magnetization 0.0085697 augmentation part 200.1971200 magnetization 0.0065458 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.213752 electrons x Angstroem Tr[quadrupol] -14407.659838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -15.231501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80069E-03 rms(broyden)= 0.80023E-03 rms(prec ) = 0.10558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 10.4999 8.0951 2.1952 2.1952 2.8569 2.4627 2.2060 1.8254 1.5820 1.3265 1.3265 0.8289 0.8289 0.7615 0.7615 0.6344 0.6344 0.6117 0.6117 0.5880 0.5544 0.5329 0.0548 0.3957 0.3662 0.3640 0.3495 0.1775 0.1636 0.1676 0.1660 0.2051 0.3063 0.3003 0.3003 0.2252 0.2697 0.2728 0.2407 0.2506 0.2449 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.41938765 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400163.96084540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11079107 PAW double counting = 61754.83931465 -60133.13883851 entropy T*S EENTRO = 0.00131806 eigenvalues EBANDS = -2496.88340004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81943568 eV energy without entropy = -417.82075373 energy(sigma->0) = -417.81987503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3410 total energy-change (2. order) :-0.8182448E-04 (-0.8353529E-07) number of electron 674.0000009 magnetization 0.0041644 augmentation part 200.1971524 magnetization 0.0022372 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.213859 electrons x Angstroem Tr[quadrupol] -14407.693420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001338 eV added-field ion interaction -14.601045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47314E-03 rms(broyden)= 0.47236E-03 rms(prec ) = 0.53031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 10.5111 8.1971 3.4036 2.2336 2.2336 2.4023 2.1164 2.1164 1.6886 1.2641 1.2641 1.0624 0.7623 0.7623 0.7308 0.7308 0.6398 0.6398 0.6279 0.6279 0.5694 0.5694 0.0561 0.4094 0.4094 0.3679 0.3515 0.1772 0.1636 0.1678 0.1659 0.2048 0.3165 0.3064 0.2961 0.2212 0.2802 0.2335 0.2727 0.2674 0.2507 0.2466 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.04984198 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.06292927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11097506 PAW double counting = 61754.87042445 -60133.17041290 entropy T*S EENTRO = 0.00131199 eigenvalues EBANDS = -2497.41156568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81951750 eV energy without entropy = -417.82082949 energy(sigma->0) = -417.81995483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4025 total energy-change (2. order) :-0.7860847E-04 (-0.9525662E-07) number of electron 674.0000009 magnetization 0.0014049 augmentation part 200.1972628 magnetization 0.0004162 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.214070 electrons x Angstroem Tr[quadrupol] -14407.729240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction -13.976752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24434E-03 rms(broyden)= 0.24285E-03 rms(prec ) = 0.27348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 10.8590 8.1291 3.4746 2.3110 2.3110 2.5875 2.2330 2.2330 1.7544 1.2709 1.2709 1.1567 0.8011 0.8011 0.7506 0.7506 0.6153 0.6153 0.6687 0.6039 0.6039 0.5762 0.5272 0.0525 0.4130 0.3831 0.3668 0.3488 0.1748 0.1637 0.1660 0.1675 0.1937 0.2075 0.3095 0.3062 0.3010 0.2290 0.2701 0.2729 0.2418 0.2544 0.2508 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.67413290 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.20594628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11110987 PAW double counting = 61754.85261159 -60133.15308913 entropy T*S EENTRO = 0.00131505 eigenvalues EBANDS = -2497.89256696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81959611 eV energy without entropy = -417.82091116 energy(sigma->0) = -417.82003446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3698 total energy-change (2. order) :-0.4476574E-04 (-0.6951716E-07) number of electron 674.0000009 magnetization 0.0003025 augmentation part 200.1973220 magnetization -0.0000810 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214055 electrons x Angstroem Tr[quadrupol] -14407.762599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001340 eV added-field ion interaction -13.337069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15262E-03 rms(broyden)= 0.15025E-03 rms(prec ) = 0.18151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 10.7541 5.5750 3.7830 2.5742 2.0263 2.0263 1.8155 1.6762 1.4596 1.2185 0.8752 0.8752 0.7717 0.7717 0.6757 0.5846 0.5846 0.6387 0.0483 0.5514 0.4940 0.4940 0.4124 0.3880 0.3454 0.3376 0.1630 0.1652 0.1831 0.1972 0.2133 0.3003 0.3025 0.2290 0.2724 0.2724 0.2431 0.2576 0.2549 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.31381562 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.27194166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11111299 PAW double counting = 61754.84108808 -60133.14164532 entropy T*S EENTRO = 0.00131295 eigenvalues EBANDS = -2498.46622037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81964087 eV energy without entropy = -417.82095382 energy(sigma->0) = -417.82007852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3095 total energy-change (2. order) :-0.1461837E-04 (-0.3733594E-07) number of electron 674.0000009 magnetization 0.0000937 augmentation part 200.1973076 magnetization -0.0000152 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214226 electrons x Angstroem Tr[quadrupol] -14407.765510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction -13.347719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11134E-03 rms(broyden)= 0.10807E-03 rms(prec ) = 0.13695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 10.7589 5.5790 4.2782 2.5619 2.0198 2.0198 1.9456 1.6784 1.4911 1.2741 1.0141 0.8340 0.8340 0.7366 0.7366 0.6673 0.5887 0.5887 0.6123 0.0480 0.5225 0.4785 0.4658 0.4094 0.3686 0.3453 0.1631 0.1653 0.1826 0.1972 0.2126 0.3105 0.2982 0.2982 0.2293 0.2725 0.2725 0.2433 0.2558 0.2556 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.30316415 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.37590071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11129590 PAW double counting = 61754.82446534 -60133.12482076 entropy T*S EENTRO = 0.00131480 eigenvalues EBANDS = -2498.35201106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81965549 eV energy without entropy = -417.82097029 energy(sigma->0) = -417.82009376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.1536886E-04 (-0.4031668E-07) number of electron 674.0000009 magnetization 0.0000559 augmentation part 200.1972897 magnetization -0.0000157 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214309 electrons x Angstroem Tr[quadrupol] -14407.768064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction -13.352935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11873E-03 rms(broyden)= 0.11567E-03 rms(prec ) = 0.14143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 10.7946 5.6344 4.5225 2.4508 2.1725 2.1725 1.9474 1.6453 1.6453 1.4104 1.1554 0.8519 0.8519 0.7237 0.7237 0.7217 0.6473 0.5734 0.5734 0.0512 0.5571 0.4854 0.4854 0.4075 0.3733 0.3573 0.3455 0.1631 0.1653 0.1801 0.1962 0.2098 0.3089 0.2998 0.2290 0.2838 0.2718 0.2718 0.2416 0.2544 0.2564 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29794684 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.47191662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11142952 PAW double counting = 61754.80777612 -60133.10793446 entropy T*S EENTRO = 0.00131514 eigenvalues EBANDS = -2498.25112425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81967086 eV energy without entropy = -417.82098600 energy(sigma->0) = -417.82010924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.7757080E-05 (-0.2249249E-07) number of electron 674.0000009 magnetization 0.0000559 augmentation part 200.1972897 magnetization -0.0000157 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.214303 electrons x Angstroem Tr[quadrupol] -14407.802585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction -12.713129 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93775308 Ewald energy TEWEN = 350226.84220354 -Hartree energ DENC = -400164.55420143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11155946 PAW double counting = 61754.79258064 -60133.09263854 entropy T*S EENTRO = 0.00131504 eigenvalues EBANDS = -2498.80888372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81967862 eV energy without entropy = -417.82099366 energy(sigma->0) = -417.82011697 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7885 2 -73.7820 3 -73.7932 4 -73.7735 5 -73.7966 6 -73.7663 7 -73.7849 8 -73.7940 9 -73.7625 10 -73.7819 11 -73.7769 12 -73.7793 13 -73.7682 14 -73.7676 15 -73.7858 16 -73.7795 17 -74.2977 18 -74.3001 19 -74.3071 20 -74.2942 21 -74.2912 22 -74.2992 23 -74.2980 24 -74.2851 25 -74.3046 26 -74.3097 27 -74.2916 28 -74.2795 29 -74.3088 30 -74.2978 31 -74.2737 32 -74.3065 33 -74.3159 34 -74.2778 35 -74.3235 36 -74.2971 37 -74.2807 38 -74.2946 39 -74.2931 40 -74.2881 41 -74.3035 42 -74.3104 43 -74.3148 44 -74.2932 45 -74.2951 46 -74.2993 47 -74.3003 48 -74.2854 49 -73.9606 50 -73.7496 51 -73.9472 52 -73.7649 53 -73.7950 54 -73.8067 55 -73.7930 56 -73.8107 57 -73.7593 58 -73.7820 59 -73.7962 60 -73.8001 61 -73.8183 62 -73.7871 63 -73.8235 64 -73.8102 65 -40.7017 66 -40.7472 67 -39.9570 68 -40.2380 69 -77.4182 70 -76.7985 71 -76.7323 72 -76.7279 73 -94.9512 E-fermi : -0.1376 XC(G=0): -5.1721 alpha+bet : -5.4027 Fermi 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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) -37.62228 E6 (eV) : -19.8871 E8 (eV) : -17.7352 % 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 385953.48693385169.70812************ -295.01920 105.53887 157.58878 Hartree396171.30088395538.71684************ -156.20621 95.02227 166.14286 E(xc) -2990.03945 -2990.52717 -3010.00875 -0.53432 0.03619 -0.14584 Local ************************800245.95632 428.14489 -196.29371 -324.91139 n-local 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0.663E+02 -.798E+02 0.288E+03 -.513E+01 0.586E+01 0.998E+00 -.254E-04 0.171E-05 -.147E-03 -.504E+02 -.779E+02 -.282E+03 0.546E+02 0.850E+02 0.281E+03 -.406E+01 -.688E+01 0.167E+01 -.121E-04 -.113E-04 -.148E-03 -.469E+02 0.113E+02 -.308E+03 0.547E+02 -.123E+02 0.308E+03 -.784E+01 0.102E+01 -.388E+00 -.429E-04 -.268E-04 -.136E-03 0.307E+02 -.892E+02 -.311E+03 -.323E+02 0.969E+02 0.311E+03 0.149E+01 -.790E+01 0.133E+00 -.151E-04 -.474E-04 -.932E-04 0.738E+00 0.356E+02 -.177E+04 -.397E+02 -.394E+02 0.178E+04 0.391E+02 0.317E+01 -.127E+02 -.114E-03 -.631E-04 -.961E-03 0.149E+03 0.391E+02 -.187E+04 -.179E+03 -.714E+02 0.188E+04 0.299E+02 0.323E+02 -.612E+01 -.141E-03 -.215E-03 -.748E-03 -.307E+03 0.361E+02 -.144E+04 0.356E+03 -.373E+02 0.144E+04 -.492E+02 0.126E+01 0.926E+01 0.313E-03 -.578E-04 -.340E-03 0.153E+03 -.244E+03 -.146E+04 -.181E+03 0.286E+03 0.146E+04 0.271E+02 -.422E+02 0.146E+01 -.210E-03 0.273E-03 -.345E-03 0.861E+02 0.208E+03 -.152E+04 -.896E+02 -.215E+03 0.152E+04 0.335E+01 0.622E+01 -.226E+01 -.548E-04 -.115E-03 -.365E-03 ----------------------------------------------------------------------------------------------- -.350E+02 0.656E+01 0.802E+01 -.369E-12 0.171E-12 0.887E-11 0.350E+02 -.656E+01 -.821E+01 -.300E-03 -.237E-03 0.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04108 6.38331 29.04987 0.003253 -0.001773 0.010219 9.65677 8.78122 29.04588 0.000462 -0.000748 0.015706 8.27262 6.38403 29.04866 -0.003205 -0.003189 -0.003478 6.88485 8.78462 29.04108 -0.000798 -0.003042 0.007745 12.42891 3.98126 0.00836 0.001863 -0.002210 0.010290 11.04303 1.58327 29.04923 0.000528 -0.002466 0.011805 9.65799 3.98074 29.04540 -0.000184 -0.002447 0.010039 2.72873 1.58376 0.01105 0.000069 -0.001756 0.008762 15.19797 8.78481 29.04109 0.003359 -0.000400 0.010005 13.81184 6.38210 29.05230 0.000669 0.000946 0.005732 12.42774 8.78209 29.04480 0.001091 -0.002629 0.011195 5.49774 6.38355 29.04691 0.003411 -0.002105 -0.000775 8.27190 1.57931 29.04763 0.001649 -0.000574 0.009326 6.88451 3.97989 29.04624 0.001835 0.000426 0.005552 5.49756 1.57980 0.00606 0.003241 -0.002441 0.009248 4.11077 3.98010 0.00836 0.003190 -0.001440 0.009978 12.42883 7.17841 2.29405 0.000625 0.004314 0.013222 11.04634 4.78018 2.29590 -0.000734 0.005471 0.004066 9.65925 7.17964 2.29810 0.001513 0.007217 -0.008001 13.81967 4.77774 2.31351 0.005427 0.006898 0.005497 11.04262 9.57953 2.29565 -0.000722 0.002499 0.012055 4.11744 2.38505 2.32233 0.002727 0.003358 -0.000919 8.27604 9.58339 2.29209 0.001043 0.001734 0.012309 12.44450 2.38690 2.31382 -0.005790 0.000138 0.003819 8.27304 4.77814 2.28446 0.007463 0.007010 -0.004390 6.88709 7.18292 2.28383 0.005049 0.006502 -0.004634 5.49974 4.77906 2.29431 -0.005349 0.005590 0.004504 15.19982 7.17814 2.28573 0.003719 0.006430 0.009320 9.66196 2.38080 2.29412 0.002115 0.000316 -0.004653 13.81450 9.58336 2.29255 0.004837 0.004501 -0.001197 6.88022 2.38155 2.29466 0.007525 0.001227 0.002438 16.59036 9.58854 2.28532 -0.001123 0.002417 0.005244 5.49167 3.18403 4.57276 0.004465 0.010054 -0.031616 4.11617 5.58110 4.56385 -0.000494 0.002894 -0.029967 2.74657 3.18804 4.61231 0.000394 0.006767 -0.029656 12.42748 5.57686 4.56257 0.001726 0.004636 -0.020180 6.88598 0.78095 4.55763 0.004794 0.008200 -0.028141 11.04672 7.97866 4.55667 0.000986 0.010108 -0.026680 4.11291 0.77483 4.56718 -0.000473 0.008198 -0.021788 13.81919 7.98586 4.54490 0.003122 0.004404 -0.021710 9.66103 5.57234 4.55449 0.004254 0.013521 -0.038805 8.27664 3.17091 4.53813 -0.004734 0.016262 -0.019325 6.89391 5.58811 4.53130 -0.004966 -0.003092 -0.016547 11.05458 3.17337 4.55676 -0.004660 0.009994 -0.026306 8.27129 7.98580 4.54763 0.005923 0.009836 -0.034204 1.34887 0.78640 4.55943 -0.004952 0.001493 -0.025296 5.49984 7.99534 4.53034 -0.000389 -0.000832 -0.021287 9.66303 0.78246 4.55618 0.000645 0.006027 -0.030015 6.88326 3.97813 6.78130 -0.011629 0.010610 0.008876 5.49680 1.56040 6.85931 -0.000464 0.010622 -0.002059 4.08210 3.99380 6.92344 0.011403 -0.004048 -0.006786 8.27434 1.56956 6.86143 -0.001749 0.024637 -0.009942 5.51024 6.41293 6.80717 -0.000206 0.006879 0.017170 15.20257 8.78603 6.85243 -0.003983 0.008103 -0.008376 13.79967 6.40246 6.84146 -0.004598 0.005078 0.005728 12.42852 8.77913 6.85711 0.003072 0.013502 -0.003089 2.72346 1.56443 6.87966 -0.009626 0.001183 -0.008880 12.40891 3.98018 6.87514 -0.006865 0.009651 -0.007866 11.04431 1.57516 6.86378 -0.011580 0.013126 -0.007607 9.66923 3.97555 6.84737 -0.017310 0.016982 -0.003822 9.65902 8.77577 6.86121 -0.002235 0.007274 -0.009808 8.28754 6.38997 6.84560 -0.010721 0.004747 -0.013188 6.89077 8.78275 6.84974 -0.006642 0.001901 -0.007795 11.04152 6.37961 6.86234 -0.006918 0.014876 -0.010137 7.81930 3.53078 9.17993 -0.265499 0.197021 0.002287 7.66158 5.07209 9.10706 0.130244 0.308253 -0.067324 5.32101 4.40034 9.30967 0.009605 -0.018192 0.077328 4.18382 5.46923 9.24448 -0.021391 -0.201292 -0.025293 7.15646 4.25691 9.30933 0.167253 -0.646126 0.197701 4.33789 4.49699 9.26402 -0.034363 -0.029620 -0.102804 8.77329 4.27106 11.74866 0.258784 0.039974 0.079127 6.61726 5.50191 11.97248 -0.063246 0.222684 0.094741 7.35481 4.26093 12.02702 -0.155738 -0.166074 0.053314 ----------------------------------------------------------------------------------- total drift: -0.000067 0.000185 -0.002382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4419579643 eV energy without entropy= -455.4432730083 energy(sigma->0) = -455.44239631 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.204 7.791 5 0.376 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.214 7.202 7.791 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.374 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.272 7.197 7.834 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.196 7.834 20 0.365 0.272 7.197 7.834 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.272 7.197 7.834 24 0.365 0.272 7.199 7.835 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.196 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.835 29 0.365 0.273 7.196 7.834 30 0.365 0.272 7.196 7.832 31 0.364 0.272 7.200 7.836 32 0.365 0.272 7.195 7.832 33 0.366 0.275 7.193 7.835 34 0.365 0.272 7.199 7.836 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.839 48 0.365 0.272 7.199 7.837 49 0.368 0.228 7.208 7.804 50 0.374 0.212 7.211 7.796 51 0.352 0.223 7.187 7.762 52 0.375 0.215 7.208 7.798 53 0.377 0.217 7.216 7.811 54 0.376 0.216 7.201 7.793 55 0.378 0.217 7.209 7.804 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.218 7.207 7.802 61 0.377 0.217 7.199 7.792 62 0.379 0.218 7.210 7.807 63 0.377 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.143 0.616 0.342 2.101 66 1.160 0.640 0.353 2.153 67 1.152 0.666 0.344 2.163 68 1.162 0.619 0.345 2.126 69 0.148 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.623 0.000 0.779 73 0.521 0.698 0.113 1.332 -------------------------------------------------- tot 29.42 21.37 462.32 513.11 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): 6441.391 User time (sec): 5142.103 System time (sec): 1299.288 Elapsed time (sec): 6455.620 Maximum memory used (kb): 220024. Average memory used (kb): N/A Minor page faults: 445725 Major page faults: 9 Voluntary context switches: 3283