vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 03:43:52 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 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 2.79 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80 32 2.80 10 0.914 0.665 0.000- 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 2.81 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 2.80 12 0.164 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 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 2.80 17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.78 10 2.79 1 2.79 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 44 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 39 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 27 2.77 20 2.77 23 2.77 21 2.77 35 2.79 16 2.80 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 46 2.77 22 2.77 39 2.77 8 2.78 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78 41 2.78 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 25 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 18 2.77 48 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 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 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.78 36 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 51 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 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 40 2.77 21 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 45 2.76 22 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 33 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 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 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 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64 66 0.422 0.525 0.314- 69 0.98 65 1.55 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72 68 0.092 0.560 0.319- 70 0.97 67 1.56 51 2.72 69 0.419 0.442 0.324- 66 0.98 65 0.98 70 0.159 0.461 0.318- 68 0.97 67 0.99 71 0.563 0.448 0.404- 72 0.306 0.576 0.415- 73 0.434 0.449 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663973340 0.665110320 0.999936230 0.414194190 0.914897570 0.999823500 0.414181340 0.665170580 0.999890950 0.164026360 0.915196380 0.999679790 0.914187890 0.414969440 0.000256620 0.914085880 0.165176860 0.999918910 0.664275350 0.414918520 0.999807370 0.164132210 0.165214980 0.000337380 0.913863860 0.915209090 0.999675820 0.913948050 0.665006680 0.000004300 0.664098560 0.914968450 0.999789570 0.163960540 0.665130580 0.999837900 0.664299290 0.164826530 0.999870590 0.414177040 0.414843020 0.999822470 0.414086190 0.164870620 0.000188940 0.164017750 0.414862020 0.000261320 0.747661740 0.748017620 0.078792170 0.747823750 0.498203930 0.078845610 0.497770840 0.748122660 0.078896210 0.998046830 0.498001000 0.079354380 0.497607330 0.998073120 0.078840390 0.247632970 0.248654770 0.079610370 0.247824400 0.998414670 0.078738580 0.998435190 0.248818490 0.079362960 0.497796850 0.498024020 0.078500720 0.247587550 0.748417840 0.078478520 0.247629480 0.498112160 0.078792170 0.997616070 0.748001030 0.078545530 0.747895830 0.248285360 0.078785340 0.747450210 0.998411730 0.078742520 0.497111820 0.248353150 0.078806180 0.997528680 0.998868630 0.078533670 0.329999890 0.331871690 0.157181530 0.081180880 0.581405180 0.156958860 0.082128410 0.332274810 0.158405160 0.830993550 0.581175850 0.156825650 0.580998640 0.081605720 0.156636410 0.581374840 0.831278270 0.156635860 0.331135790 0.080988350 0.156945550 0.831124360 0.831925660 0.156265000 0.581635690 0.580728890 0.156576130 0.581876210 0.330584550 0.156036200 0.331261110 0.582216240 0.155869140 0.832198320 0.330848380 0.156612880 0.330732960 0.831915920 0.156368360 0.081140150 0.082101610 0.156689570 0.080277440 0.832799020 0.155826860 0.831300530 0.081711940 0.156650950 0.414608290 0.414508340 0.233422040 0.415336480 0.162622470 0.235848940 0.161401420 0.415708040 0.238095010 0.665102570 0.163784450 0.236010530 0.163763790 0.667850730 0.234332310 0.914275940 0.915183120 0.235713070 0.911964440 0.666893420 0.235377720 0.664465030 0.914530280 0.235844290 0.164742860 0.162972960 0.236462140 0.912482040 0.414749830 0.236352890 0.914643890 0.164290920 0.236052620 0.665522240 0.414293370 0.235571380 0.414803290 0.914141500 0.235969990 0.415220310 0.665567560 0.235545590 0.164694410 0.914845250 0.235617540 0.664220260 0.664666530 0.236015260 0.514003400 0.365420070 0.318190200 0.422089860 0.525388460 0.314215990 0.250981550 0.453870890 0.320934420 0.091505140 0.559999910 0.318563480 0.419481620 0.442231940 0.323654570 0.158979090 0.460848640 0.318000360 0.563033010 0.447902250 0.404422220 0.306118680 0.576362380 0.415185450 0.434438390 0.449102250 0.413172270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66397334 0.66511032 0.99993623 0.41419419 0.91489757 0.99982350 0.41418134 0.66517058 0.99989095 0.16402636 0.91519638 0.99967979 0.91418789 0.41496944 0.00025662 0.91408588 0.16517686 0.99991891 0.66427535 0.41491852 0.99980737 0.16413221 0.16521498 0.00033738 0.91386386 0.91520909 0.99967582 0.91394805 0.66500668 0.00000430 0.66409856 0.91496845 0.99978957 0.16396054 0.66513058 0.99983790 0.66429929 0.16482653 0.99987059 0.41417704 0.41484302 0.99982247 0.41408619 0.16487062 0.00018894 0.16401775 0.41486202 0.00026132 0.74766174 0.74801762 0.07879217 0.74782375 0.49820393 0.07884561 0.49777084 0.74812266 0.07889621 0.99804683 0.49800100 0.07935438 0.49760733 0.99807312 0.07884039 0.24763297 0.24865477 0.07961037 0.24782440 0.99841467 0.07873858 0.99843519 0.24881849 0.07936296 0.49779685 0.49802402 0.07850072 0.24758755 0.74841784 0.07847852 0.24762948 0.49811216 0.07879217 0.99761607 0.74800103 0.07854553 0.74789583 0.24828536 0.07878534 0.74745021 0.99841173 0.07874252 0.49711182 0.24835315 0.07880618 0.99752868 0.99886863 0.07853367 0.32999989 0.33187169 0.15718153 0.08118088 0.58140518 0.15695886 0.08212841 0.33227481 0.15840516 0.83099355 0.58117585 0.15682565 0.58099864 0.08160572 0.15663641 0.58137484 0.83127827 0.15663586 0.33113579 0.08098835 0.15694555 0.83112436 0.83192566 0.15626500 0.58163569 0.58072889 0.15657613 0.58187621 0.33058455 0.15603620 0.33126111 0.58221624 0.15586914 0.83219832 0.33084838 0.15661288 0.33073296 0.83191592 0.15636836 0.08114015 0.08210161 0.15668957 0.08027744 0.83279902 0.15582686 0.83130053 0.08171194 0.15665095 0.41460829 0.41450834 0.23342204 0.41533648 0.16262247 0.23584894 0.16140142 0.41570804 0.23809501 0.66510257 0.16378445 0.23601053 0.16376379 0.66785073 0.23433231 0.91427594 0.91518312 0.23571307 0.91196444 0.66689342 0.23537772 0.66446503 0.91453028 0.23584429 0.16474286 0.16297296 0.23646214 0.91248204 0.41474983 0.23635289 0.91464389 0.16429092 0.23605262 0.66552224 0.41429337 0.23557138 0.41480329 0.91414150 0.23596999 0.41522031 0.66556756 0.23554559 0.16469441 0.91484525 0.23561754 0.66422026 0.66466653 0.23601526 0.51400340 0.36542007 0.31819020 0.42208986 0.52538846 0.31421599 0.25098155 0.45387089 0.32093442 0.09150514 0.55999991 0.31856348 0.41948162 0.44223194 0.32365457 0.15897909 0.46084864 0.31800036 0.56303301 0.44790225 0.40442222 0.30611868 0.57636238 0.41518545 0.43443839 0.44910225 0.41317227 position of ions in cartesian coordinates (Angst): 11.04841146 6.38608125 29.05055794 9.66381815 8.78442273 29.04728286 8.27932666 6.38665984 29.04924244 6.89188895 8.78729177 29.04310774 12.43587168 3.98434437 0.00745543 11.05002809 1.58595171 29.05005475 9.66483414 3.98385546 29.04681424 2.73557829 1.58631772 0.00980170 15.20533256 8.78741380 29.04299240 13.81928148 6.38508614 0.00012493 12.43487575 8.78510329 29.04629711 5.50493201 6.38627577 29.04770121 8.27872719 1.58258800 29.04865094 6.89160074 3.98313054 29.04725294 5.50488405 1.58301133 0.00548916 4.11821510 3.98331297 0.00759198 12.43584881 7.18211874 2.28910248 11.05281536 4.78352339 2.29065504 9.66591575 7.18312729 2.29212509 13.82588862 4.78157495 2.30543603 11.04969075 9.58303584 2.29050338 4.12388712 2.38746794 2.31287316 8.28226582 9.58631525 2.28754556 12.44886360 2.38903990 2.30568530 8.27979488 4.78179598 2.28063515 6.89379502 7.18596147 2.27999019 5.50670294 4.78264226 2.28910248 15.20697543 7.18195945 2.28193699 9.66820347 2.38392103 2.28890405 13.82155076 9.58628702 2.28766002 6.88816210 2.38457192 2.28950950 16.59667848 9.59067396 2.28159243 5.49838972 3.18647826 4.56650235 4.12303467 5.58238326 4.56003325 2.75249816 3.19034883 4.60205175 12.43486126 5.58018134 4.55616318 6.89385086 0.78354033 4.55066530 11.05379386 7.98154894 4.55064932 4.12022414 0.77761263 4.55964656 13.82633051 7.98776488 4.53987494 9.66777798 5.57588984 4.54891402 8.28378202 3.17411974 4.53322775 6.90014517 5.59017068 4.52837426 11.06054067 3.17665291 4.54998170 8.27848725 7.98767136 4.54287780 1.35471885 0.78830163 4.55220973 5.50660744 7.99615048 4.52714592 9.66951163 0.78456020 4.55108772 6.89452668 3.97991710 6.78147295 5.50628339 1.56142564 6.85198025 4.09389799 3.99143606 6.91723399 8.28185635 1.57258243 6.85667483 5.51782968 6.41239339 6.80791849 15.20975728 8.78716445 6.84803290 13.80774844 6.40320175 6.83829017 12.43650979 8.78089618 6.85184515 2.72991998 1.56479088 6.86979518 12.41574170 3.98223578 6.86662121 11.05130353 1.57744532 6.85789764 9.67519280 3.97785306 6.84391646 9.66637994 8.77716330 6.85549704 8.29304625 6.39047145 6.84316720 6.89734908 8.78392038 6.84525752 11.04868891 6.38182018 6.85681224 7.72439194 3.50859427 9.24419234 7.59213247 5.04453666 9.12873196 5.29861774 4.35785808 9.32391855 4.11883967 5.37685977 9.25503703 7.10224118 4.24610627 9.40294546 4.31727650 4.42485520 9.23867703 8.72521413 4.30054996 11.74944040 6.58894299 5.53396463 12.06213817 7.30615061 4.31207180 12.00365044 -------------------------------------------------------------------------------------------------------- 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 4689 (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) : 0.4219356E+04 (-0.2538334E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.374832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151652 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400684.93510544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55679415 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242241 eigenvalues EBANDS = 2460.14554091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.35592267 eV energy without entropy = 4219.35834508 energy(sigma->0) = 4219.35673014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4325371E+04 (-0.3930400E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.374832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151652 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400684.93510544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55679415 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00207678 eigenvalues EBANDS = -1865.22613364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.01540625 eV energy without entropy = -106.01332947 energy(sigma->0) = -106.01471399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3212915E+03 (-0.3004508E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.374832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151652 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400684.93510544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55679415 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01177804 eigenvalues EBANDS = -2186.53151399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.30693178 eV energy without entropy = -427.31870982 energy(sigma->0) = -427.31085779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8441484E+01 (-0.8345819E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.374832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151652 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400684.93510544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55679415 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01268130 eigenvalues EBANDS = -2194.97390109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74841563 eV energy without entropy = -435.76109692 energy(sigma->0) = -435.75264272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2744635E+00 (-0.2737903E+00) number of electron 674.0000008 magnetization 69.8749017 augmentation part 188.3707908 magnetization 53.6298130 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.374832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10031E+02 rms(broyden)= 0.10031E+02 rms(prec ) = 0.10106E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151652 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400684.93510544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55679415 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01286146 eigenvalues EBANDS = -2195.24854473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.02287910 eV energy without entropy = -436.03574056 energy(sigma->0) = -436.02716625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4678140E+02 (-0.1103410E+02) number of electron 674.0000009 magnetization 67.0561241 augmentation part 199.4843830 magnetization 50.8529517 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.834544 electrons x Angstroem Tr[quadrupol] -14393.699310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020375 eV added-field ion interaction 42.113199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72318E+01 rms(broyden)= 0.72311E+01 rms(prec ) = 0.77448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.74504063 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -399828.69667329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12963844 PAW double counting = 52145.47531731 -50437.36617200 entropy T*S EENTRO = 0.01867096 eigenvalues EBANDS = -2961.64498029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24148302 eV energy without entropy = -389.26015398 energy(sigma->0) = -389.24770668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.4183281E+03 (-0.4465927E+02) number of electron 674.0000007 magnetization 65.5038496 augmentation part 181.2503762 magnetization 46.6492993 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.591394 electrons x Angstroem Tr[quadrupol] -14394.599006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.271051 eV added-field ion interaction -470.282771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14922E+02 rms(broyden)= 0.14922E+02 rms(prec ) = 0.20091E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 1.0778 0.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 882.09839463 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400703.26911089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22206946 PAW double counting = 56167.88358700 -54493.15805361 entropy T*S EENTRO = 0.00841241 eigenvalues EBANDS = -1951.45255162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -807.56957739 eV energy without entropy = -807.57798981 energy(sigma->0) = -807.57238153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) : 0.3090312E+03 (-0.1174467E+02) number of electron 674.0000008 magnetization 62.7176940 augmentation part 195.9387039 magnetization 50.3350461 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.544890 electrons x Angstroem Tr[quadrupol] -14409.253396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189473 eV added-field ion interaction 136.014638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91522E+01 rms(broyden)= 0.91518E+01 rms(prec ) = 0.10344E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 1.4089 0.3282 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.47738182 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400395.94723160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90792776 PAW double counting = 58132.28424044 -56482.09555292 entropy T*S EENTRO = -0.02411291 eigenvalues EBANDS = -2532.23865523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.53832740 eV energy without entropy = -498.51421449 energy(sigma->0) = -498.53028976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.8419942E+02 (-0.6758766E+01) number of electron 674.0000008 magnetization 60.2048187 augmentation part 200.4843074 magnetization 49.1456188 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.139732 electrons x Angstroem Tr[quadrupol] -14383.921033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -7.885056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56181E+01 rms(broyden)= 0.56178E+01 rms(prec ) = 0.74315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.7024 0.6359 0.3828 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.76658962 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -399766.93821384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23921225 PAW double counting = 60884.45026909 -59263.61580452 entropy T*S EENTRO = -0.01418412 eigenvalues EBANDS = -2908.32445128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33890758 eV energy without entropy = -414.32472346 energy(sigma->0) = -414.33417954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.1967647E+02 (-0.4227986E+01) number of electron 674.0000008 magnetization 58.5969438 augmentation part 199.9779168 magnetization 43.8773607 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.378255 electrons x Angstroem Tr[quadrupol] -14410.752733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165472 eV added-field ion interaction -105.821087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45417E+01 rms(broyden)= 0.45413E+01 rms(prec ) = 0.65098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 1.8334 0.6498 0.4351 0.3810 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.66565743 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400403.67272372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83219879 PAW double counting = 61410.40565156 -59782.61157897 entropy T*S EENTRO = -0.02080535 eigenvalues EBANDS = -2163.35850809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.66243311 eV energy without entropy = -394.64162776 energy(sigma->0) = -394.65549799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.1056783E+02 (-0.2302508E+01) number of electron 674.0000008 magnetization 56.8422531 augmentation part 199.4950576 magnetization 40.2877394 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.942747 electrons x Angstroem Tr[quadrupol] -14425.152022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026002 eV added-field ion interaction -47.573419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42686E+01 rms(broyden)= 0.42684E+01 rms(prec ) = 0.53298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.1156 0.7092 0.4228 0.4228 0.1262 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.05279653 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400660.13529160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.62811019 PAW double counting = 61868.88038939 -60242.33480415 entropy T*S EENTRO = -0.01821598 eigenvalues EBANDS = -1955.26525803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09459843 eV energy without entropy = -384.07638245 energy(sigma->0) = -384.08852644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10019 total energy-change (2. order) : 0.8031418E+01 (-0.7988948E+00) number of electron 674.0000008 magnetization 55.7814349 augmentation part 200.5358976 magnetization 39.5387484 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.002522 electrons x Angstroem Tr[quadrupol] -14416.924246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.104707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28729E+01 rms(broyden)= 0.28720E+01 rms(prec ) = 0.36555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0731 0.5758 0.5758 0.4404 0.4404 0.1255 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54750986 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400450.08329689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22930556 PAW double counting = 62632.09080740 -61014.75896002 entropy T*S EENTRO = 0.01209564 eigenvalues EBANDS = -2193.19831771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.06318093 eV energy without entropy = -376.07527656 energy(sigma->0) = -376.06721281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.6036109E+00 (-0.3375733E+00) number of electron 674.0000008 magnetization 55.1529377 augmentation part 200.8911126 magnetization 39.2759365 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.314537 electrons x Angstroem Tr[quadrupol] -14410.584909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002894 eV added-field ion interaction 9.303102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23380E+01 rms(broyden)= 0.23379E+01 rms(prec ) = 0.29762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5998 2.0800 0.5284 0.5284 0.5361 0.1257 0.3981 0.3762 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95242462 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400316.06310113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93619661 PAW double counting = 62495.98700938 -60878.02819556 entropy T*S EENTRO = -0.00290926 eigenvalues EBANDS = -2335.33866997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.45957008 eV energy without entropy = -375.45666082 energy(sigma->0) = -375.45860033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10118 total energy-change (2. order) : 0.1252109E+01 (-0.1275383E+00) number of electron 674.0000008 magnetization 53.7863516 augmentation part 200.9586766 magnetization 38.0323172 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.376471 electrons x Angstroem Tr[quadrupol] -14407.193781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004146 eV added-field ion interaction 11.134930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15224E+01 rms(broyden)= 0.15223E+01 rms(prec ) = 0.18047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6219 2.1102 0.7488 0.7488 0.5522 0.4379 0.4379 0.1256 0.2441 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78299991 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400248.85946212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43894494 PAW double counting = 62489.23947628 -60871.26226794 entropy T*S EENTRO = -0.01442291 eigenvalues EBANDS = -2401.63040450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20746111 eV energy without entropy = -374.19303821 energy(sigma->0) = -374.20265348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.3301739E+01 (-0.1175486E+00) number of electron 674.0000008 magnetization 51.8203505 augmentation part 201.1012264 magnetization 36.1227141 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.525900 electrons x Angstroem Tr[quadrupol] -14401.531318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008091 eV added-field ion interaction 17.123687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11879E+01 rms(broyden)= 0.11878E+01 rms(prec ) = 0.12662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6321 2.0886 0.9334 0.9334 0.5397 0.5397 0.3590 0.3590 0.1256 0.2371 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.76781195 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400136.58804153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.14878882 PAW double counting = 62553.39987849 -60936.06164446 entropy T*S EENTRO = -0.00867118 eigenvalues EBANDS = -2519.26499720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.50919987 eV energy without entropy = -377.50052869 energy(sigma->0) = -377.50630948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.5295457E+01 (-0.1130177E+00) number of electron 674.0000008 magnetization 48.7031954 augmentation part 201.0613219 magnetization 33.3307977 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.757466 electrons x Angstroem Tr[quadrupol] -14399.395432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016786 eV added-field ion interaction 45.003664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12248E+01 rms(broyden)= 0.12248E+01 rms(prec ) = 0.14281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 1.8811 1.1918 1.1918 0.6739 0.6739 0.3983 0.3983 0.1256 0.3117 0.2492 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.63909489 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400090.33557460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.83044222 PAW double counting = 62541.68336050 -60923.20029140 entropy T*S EENTRO = -0.01040299 eigenvalues EBANDS = -2596.50896052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80465666 eV energy without entropy = -382.79425367 energy(sigma->0) = -382.80118900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.6262521E+01 (-0.2313666E+00) number of electron 674.0000008 magnetization 46.5743640 augmentation part 200.6040947 magnetization 31.9387220 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.888445 electrons x Angstroem Tr[quadrupol] -14399.918034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023092 eV added-field ion interaction 63.388744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94348E+00 rms(broyden)= 0.94345E+00 rms(prec ) = 0.10090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 1.8275 1.8275 0.9071 0.6873 0.6873 0.5819 0.3759 0.3759 0.1256 0.2519 0.2280 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.01786855 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400109.85880548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.99219055 PAW double counting = 62436.55683166 -60814.77724971 entropy T*S EENTRO = -0.00326125 eigenvalues EBANDS = -2601.09242698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06717743 eV energy without entropy = -389.06391618 energy(sigma->0) = -389.06609034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.3044061E+01 (-0.7942702E-01) number of electron 674.0000008 magnetization 44.7126370 augmentation part 200.4815233 magnetization 30.4441002 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.981809 electrons x Angstroem Tr[quadrupol] -14399.706099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028201 eV added-field ion interaction 72.979466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63021E+00 rms(broyden)= 0.63019E+00 rms(prec ) = 0.64462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6707 1.9097 1.9097 0.6611 0.6611 0.8147 0.8147 0.4003 0.4003 0.3487 0.1256 0.2460 0.2404 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.60348197 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400107.81342285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.83375484 PAW double counting = 62414.71540382 -60792.04710218 entropy T*S EENTRO = -0.00994181 eigenvalues EBANDS = -2614.49108775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.11123872 eV energy without entropy = -392.10129692 energy(sigma->0) = -392.10792479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.2500806E+01 (-0.4028122E-01) number of electron 674.0000008 magnetization 42.0327910 augmentation part 200.5094308 magnetization 28.3534288 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.031821 electrons x Angstroem Tr[quadrupol] -14398.415868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031147 eV added-field ion interaction 73.618340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65449E+00 rms(broyden)= 0.65448E+00 rms(prec ) = 0.71727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 2.0735 2.0735 0.8694 0.8694 0.7109 0.7109 0.6130 0.4031 0.4031 0.1256 0.3064 0.2480 0.2298 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.23940987 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400084.77624331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.98907802 PAW double counting = 62430.77299614 -60808.48408274 entropy T*S EENTRO = -0.01244639 eigenvalues EBANDS = -2638.43843192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.61204511 eV energy without entropy = -394.59959872 energy(sigma->0) = -394.60789631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.2899176E+01 (-0.8032643E-01) number of electron 674.0000008 magnetization 38.5906148 augmentation part 200.5239634 magnetization 25.8581444 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.045264 electrons x Angstroem Tr[quadrupol] -14397.502440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031964 eV added-field ion interaction 71.458785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77968E+00 rms(broyden)= 0.77967E+00 rms(prec ) = 0.91541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 2.2957 2.2957 1.0631 1.0631 0.6846 0.6846 0.6501 0.3925 0.3925 0.1256 0.3333 0.2841 0.1865 0.2235 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.07903803 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400070.73919904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.11794352 PAW double counting = 62418.18165538 -60796.11989880 entropy T*S EENTRO = -0.01271432 eigenvalues EBANDS = -2651.11572149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.51122149 eV energy without entropy = -397.49850717 energy(sigma->0) = -397.50698338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.2936324E+01 (-0.1072315E+00) number of electron 674.0000008 magnetization 35.0188414 augmentation part 200.4623533 magnetization 23.4854138 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.011629 electrons x Angstroem Tr[quadrupol] -14397.420064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029940 eV added-field ion interaction 63.122699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78263E+00 rms(broyden)= 0.78263E+00 rms(prec ) = 0.94227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 2.5601 2.5601 1.2207 1.2207 0.6568 0.6568 0.5866 0.5866 0.3929 0.3929 0.3337 0.1256 0.2382 0.2382 0.1868 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.74497594 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400077.44771030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.20601261 PAW double counting = 62371.36878049 -60749.16674874 entropy T*S EENTRO = -0.01361858 eigenvalues EBANDS = -2637.23691200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.44754535 eV energy without entropy = -400.43392677 energy(sigma->0) = -400.44300582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12159 total energy-change (2. order) :-0.2987568E+01 (-0.1051286E+00) number of electron 674.0000008 magnetization 28.7222846 augmentation part 200.3046900 magnetization 18.5701986 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.875365 electrons x Angstroem Tr[quadrupol] -14398.787820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022417 eV added-field ion interaction 52.008451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67695E+00 rms(broyden)= 0.67694E+00 rms(prec ) = 0.81104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 4.1308 2.4470 1.3824 1.3824 0.6696 0.6696 0.6712 0.6712 0.3960 0.3960 0.3965 0.1256 0.2892 0.2483 0.2293 0.1870 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.63824989 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400111.26376922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.05012186 PAW double counting = 62283.16716482 -60660.33111379 entropy T*S EENTRO = -0.01882007 eigenvalues EBANDS = -2593.77462235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.43511361 eV energy without entropy = -403.41629355 energy(sigma->0) = -403.42884026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13160 total energy-change (2. order) :-0.4738718E+01 (-0.2293411E+00) number of electron 674.0000008 magnetization 25.9517154 augmentation part 200.0415463 magnetization 18.4031355 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.532362 electrons x Angstroem Tr[quadrupol] -14401.928825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008291 eV added-field ion interaction 28.452692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63308E+00 rms(broyden)= 0.63306E+00 rms(prec ) = 0.75919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 4.6509 2.4899 1.4159 1.4159 0.6744 0.6744 0.6539 0.6539 0.3944 0.3944 0.4413 0.1256 0.2727 0.2727 0.2265 0.2265 0.1866 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.09661769 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400178.84788115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49770141 PAW double counting = 62119.40118569 -60495.52182986 entropy T*S EENTRO = -0.02441850 eigenvalues EBANDS = -2504.87288195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17383144 eV energy without entropy = -408.14941294 energy(sigma->0) = -408.16569194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.1717929E+01 (-0.4316285E-01) number of electron 674.0000008 magnetization 25.0246447 augmentation part 199.9518605 magnetization 18.7425968 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.426890 electrons x Angstroem Tr[quadrupol] -14404.244099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005331 eV added-field ion interaction 36.826135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55389E+00 rms(broyden)= 0.55388E+00 rms(prec ) = 0.63778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 4.6379 2.4858 1.4139 1.4139 0.6742 0.6742 0.6558 0.6558 0.4436 0.3946 0.3946 0.1256 0.2745 0.2745 0.2295 0.2295 0.1866 0.1982 0.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.47302075 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400210.45206564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04999004 PAW double counting = 62054.51561709 -60430.36963707 entropy T*S EENTRO = -0.02468494 eigenvalues EBANDS = -2482.18167580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89176035 eV energy without entropy = -409.86707540 energy(sigma->0) = -409.88353203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.6988756E+00 (-0.6444354E-02) number of electron 674.0000008 magnetization 25.1513911 augmentation part 199.9379474 magnetization 19.3246618 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.409108 electrons x Angstroem Tr[quadrupol] -14405.207812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004896 eV added-field ion interaction 42.615984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52346E+00 rms(broyden)= 0.52346E+00 rms(prec ) = 0.58736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 4.6322 2.4611 1.4002 1.4002 0.6151 0.6750 0.6750 0.6507 0.6507 0.5123 0.3950 0.3950 0.1256 0.3013 0.3013 0.2370 0.2370 0.2069 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.26330438 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400220.31260292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40838043 PAW double counting = 62035.85769893 -60411.69732071 entropy T*S EENTRO = -0.02615539 eigenvalues EBANDS = -2478.18161585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59063591 eV energy without entropy = -410.56448052 energy(sigma->0) = -410.58191745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.6566724E-01 (-0.9662654E-03) number of electron 674.0000008 magnetization 25.9641579 augmentation part 199.9378286 magnetization 20.0750528 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.436756 electrons x Angstroem Tr[quadrupol] -14405.326161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005581 eV added-field ion interaction 49.405405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51224E+00 rms(broyden)= 0.51224E+00 rms(prec ) = 0.56819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8144 4.6224 2.4262 1.2665 1.3771 1.3771 0.6747 0.6747 0.6730 0.6730 0.5230 0.3972 0.3972 0.3153 0.3153 0.1256 0.2391 0.2391 0.2123 0.1863 0.1933 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.05204094 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400219.13956779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32421104 PAW double counting = 62038.18873318 -60414.03013547 entropy T*S EENTRO = -0.02684808 eigenvalues EBANDS = -2486.12241222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65630315 eV energy without entropy = -410.62945507 energy(sigma->0) = -410.64735379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) : 0.2915876E+00 (-0.1717956E-02) number of electron 674.0000008 magnetization 28.9235395 augmentation part 199.9632971 magnetization 22.5743658 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.484662 electrons x Angstroem Tr[quadrupol] -14404.885418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006872 eV added-field ion interaction 56.270497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52375E+00 rms(broyden)= 0.52374E+00 rms(prec ) = 0.59564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 4.8455 3.2716 2.3594 1.3656 1.3656 0.6765 0.6765 0.7643 0.7643 0.6115 0.6115 0.3971 0.3971 0.3943 0.1256 0.2909 0.2560 0.2332 0.2332 0.1949 0.1872 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.91584122 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400207.57920102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57047187 PAW double counting = 62050.65236606 -60426.52242307 entropy T*S EENTRO = -0.02611875 eigenvalues EBANDS = -2504.47332708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36471555 eV energy without entropy = -410.33859680 energy(sigma->0) = -410.35600930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14640 total energy-change (2. order) : 0.3028852E+00 (-0.1317869E-01) number of electron 674.0000008 magnetization 32.5077266 augmentation part 200.0500647 magnetization 24.6014208 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.597185 electrons x Angstroem Tr[quadrupol] -14402.866643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010433 eV added-field ion interaction 71.116467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70843E+00 rms(broyden)= 0.70842E+00 rms(prec ) = 0.87533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 4.9088 4.8995 2.3732 1.3738 1.3738 0.8366 0.8366 0.6718 0.6718 0.5883 0.5883 0.3973 0.3973 0.4298 0.1256 0.2982 0.2982 0.2412 0.2412 0.2316 0.1925 0.1878 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.75824976 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400164.18356795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13921538 PAW double counting = 62073.59647138 -60449.68121940 entropy T*S EENTRO = -0.02283731 eigenvalues EBANDS = -2562.76581739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06183030 eV energy without entropy = -410.03899299 energy(sigma->0) = -410.05421786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14440 total energy-change (2. order) : 0.1001055E+01 (-0.1162081E-01) number of electron 674.0000008 magnetization 32.0684483 augmentation part 200.0855039 magnetization 22.5678205 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.654044 electrons x Angstroem Tr[quadrupol] -14399.790142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012515 eV added-field ion interaction 54.470466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81282E+00 rms(broyden)= 0.81282E+00 rms(prec ) = 0.10297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 4.9719 4.8912 2.3752 1.3740 1.3740 0.8361 0.8361 0.6717 0.6717 0.5879 0.5879 0.3973 0.3973 0.4307 0.1256 0.2982 0.2982 0.2413 0.2413 0.2314 0.1925 0.1878 0.1829 0.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.11016824 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400129.74006674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49744421 PAW double counting = 62101.09715895 -60477.21347110 entropy T*S EENTRO = -0.01333775 eigenvalues EBANDS = -2580.89634632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06077528 eV energy without entropy = -409.04743752 energy(sigma->0) = -409.05632936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) : 0.1029889E+00 (-0.4391863E-03) number of electron 674.0000008 magnetization 25.1970745 augmentation part 200.0833512 magnetization 15.8534333 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.595214 electrons x Angstroem Tr[quadrupol] -14399.444340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010365 eV added-field ion interaction 38.915510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84404E+00 rms(broyden)= 0.84404E+00 rms(prec ) = 0.10799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 5.7915 2.3461 1.9326 1.9326 1.4003 1.4003 0.8752 0.8752 0.6705 0.6705 0.6502 0.5027 0.5027 0.3967 0.3967 0.1256 0.3181 0.3181 0.2461 0.2461 0.2290 0.2137 0.1942 0.1872 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.55736181 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400132.89636167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63769476 PAW double counting = 62097.73109270 -60473.84960902 entropy T*S EENTRO = -0.01675431 eigenvalues EBANDS = -2562.21888585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95778635 eV energy without entropy = -408.94103204 energy(sigma->0) = -408.95220158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16696 total energy-change (2. order) :-0.1112748E+01 (-0.4348290E-01) number of electron 674.0000008 magnetization 15.5722247 augmentation part 199.9947247 magnetization 9.3564572 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.397411 electrons x Angstroem Tr[quadrupol] -14404.525698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004620 eV added-field ion interaction 36.654593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62167E+00 rms(broyden)= 0.62164E+00 rms(prec ) = 0.70648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 7.6454 2.9247 2.9247 2.3276 1.4200 1.4200 0.9807 0.9807 0.6693 0.6693 0.5891 0.5891 0.5053 0.3972 0.3972 0.3955 0.3272 0.1256 0.2970 0.2473 0.2356 0.2324 0.1944 0.1842 0.1867 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.30218931 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400208.00866903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07767181 PAW double counting = 62038.35350396 -60414.51584776 entropy T*S EENTRO = -0.02445973 eigenvalues EBANDS = -2484.35259785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07053406 eV energy without entropy = -410.04607433 energy(sigma->0) = -410.06238082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17368 total energy-change (2. order) :-0.2187410E+01 (-0.6095041E-01) number of electron 674.0000008 magnetization 3.6823757 augmentation part 199.9154140 magnetization 1.3935989 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022808 electrons x Angstroem Tr[quadrupol] -14410.300129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.287073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55678E+00 rms(broyden)= 0.55674E+00 rms(prec ) = 0.58272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 10.1888 3.0843 3.0843 2.2714 1.4451 1.4451 0.9984 0.9984 0.6697 0.6697 0.5941 0.5941 0.4574 0.3985 0.3985 0.3659 0.3659 0.1256 0.2949 0.2949 0.2425 0.2362 0.2286 0.1968 0.1968 0.1872 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36512882 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400306.30097135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94221052 PAW double counting = 61944.15490465 -60320.31074316 entropy T*S EENTRO = 0.01240866 eigenvalues EBANDS = -2348.21855776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25794440 eV energy without entropy = -412.27035306 energy(sigma->0) = -412.26208062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17461 total energy-change (2. order) :-0.1971551E+01 (-0.6652203E-01) number of electron 674.0000008 magnetization 3.9243999 augmentation part 199.9393407 magnetization 3.5507143 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.434424 electrons x Angstroem Tr[quadrupol] -14416.550515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005521 eV added-field ion interaction -33.587572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62193E+00 rms(broyden)= 0.62191E+00 rms(prec ) = 0.75214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 11.3319 2.7787 2.7787 2.1756 1.5056 1.5056 0.8970 0.8970 0.6676 0.6676 0.6304 0.5771 0.5771 0.4058 0.4058 0.3949 0.3949 0.3658 0.1256 0.3021 0.2868 0.2456 0.2387 0.2312 0.1819 0.1940 0.1879 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.05912387 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400404.02688063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38269990 PAW double counting = 61840.76536975 -60217.15224352 entropy T*S EENTRO = 0.00554823 eigenvalues EBANDS = -2218.36078836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22949552 eV energy without entropy = -414.23504374 energy(sigma->0) = -414.23134493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15108 total energy-change (2. order) :-0.5513956E+00 (-0.9641231E-02) number of electron 674.0000008 magnetization 6.5611103 augmentation part 199.9169848 magnetization 6.2096245 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.473565 electrons x Angstroem Tr[quadrupol] -14416.215429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006561 eV added-field ion interaction -42.265624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47781E+00 rms(broyden)= 0.47781E+00 rms(prec ) = 0.57405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 11.7368 2.7016 2.7016 2.1526 1.5582 1.5582 0.8847 0.8847 0.6645 0.6645 0.6600 0.6600 0.6556 0.5495 0.5495 0.3963 0.3963 0.3862 0.1256 0.3067 0.3067 0.2456 0.2389 0.2301 0.2207 0.1813 0.1874 0.1927 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.38003158 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400405.50403248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88959967 PAW double counting = 61871.04081694 -60247.68571070 entropy T*S EENTRO = 0.00513062 eigenvalues EBANDS = -2208.00440200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78089113 eV energy without entropy = -414.78602175 energy(sigma->0) = -414.78260134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14967 total energy-change (2. order) :-0.4381079E+00 (-0.8242330E-02) number of electron 674.0000008 magnetization 5.8106347 augmentation part 199.8956944 magnetization 4.9738075 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.424926 electrons x Angstroem Tr[quadrupol] -14415.048017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005282 eV added-field ion interaction -40.460187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40405E+00 rms(broyden)= 0.40405E+00 rms(prec ) = 0.47904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 13.9198 2.8281 2.8281 2.0535 1.6656 1.6656 1.0231 1.0231 0.8066 0.8066 0.6718 0.6718 0.5509 0.5509 0.4675 0.4675 0.3971 0.3971 0.3653 0.1256 0.2954 0.2954 0.2458 0.2342 0.2325 0.1876 0.1917 0.1913 0.1821 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.18674677 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400389.16674264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45386463 PAW double counting = 61908.82683148 -60285.60075974 entropy T*S EENTRO = 0.00602478 eigenvalues EBANDS = -2226.02263952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21899901 eV energy without entropy = -415.22502379 energy(sigma->0) = -415.22100727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15354 total energy-change (2. order) :-0.6484930E+00 (-0.1157869E-01) number of electron 674.0000008 magnetization 3.6426300 augmentation part 199.9227287 magnetization 2.9212195 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.548804 electrons x Angstroem Tr[quadrupol] -14415.712238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008811 eV added-field ion interaction -52.255504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32962E+00 rms(broyden)= 0.32962E+00 rms(prec ) = 0.38966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 16.4540 2.7288 2.7288 1.9229 1.9229 1.6964 1.1482 1.1482 0.8358 0.8358 0.6706 0.6706 0.5749 0.5749 0.4935 0.4935 0.3963 0.3963 0.4205 0.3402 0.1256 0.3012 0.2802 0.2456 0.2354 0.2317 0.1876 0.1925 0.1925 0.1818 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.38790097 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400391.85970660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72900271 PAW double counting = 61927.77456741 -60305.04796942 entropy T*S EENTRO = 0.00896618 eigenvalues EBANDS = -2210.95792852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86749205 eV energy without entropy = -415.87645822 energy(sigma->0) = -415.87048077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14257 total energy-change (2. order) :-0.4074142E+00 (-0.5635909E-02) number of electron 674.0000008 magnetization 1.8201834 augmentation part 199.9818017 magnetization 1.4245524 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.657188 electrons x Angstroem Tr[quadrupol] -14416.510613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012635 eV added-field ion interaction -60.614694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24831E+00 rms(broyden)= 0.24831E+00 rms(prec ) = 0.28708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 19.1261 2.5326 2.5326 2.1873 2.1873 1.5358 1.3050 1.3050 0.8263 0.8263 0.6709 0.6709 0.6692 0.6692 0.5237 0.4634 0.4634 0.3954 0.3954 0.3679 0.1256 0.2941 0.2941 0.2461 0.2461 0.2330 0.2316 0.1875 0.1929 0.1929 0.1817 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.02488702 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400391.53325830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14613924 PAW double counting = 61938.67168231 -60316.45736196 entropy T*S EENTRO = 0.00324972 eigenvalues EBANDS = -2202.22791953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27490626 eV energy without entropy = -416.27815598 energy(sigma->0) = -416.27598950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12962 total energy-change (2. order) :-0.2920844E+00 (-0.2959155E-02) number of electron 674.0000008 magnetization 1.4754600 augmentation part 200.0350918 magnetization 1.4411848 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.691934 electrons x Angstroem Tr[quadrupol] -14417.095461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014007 eV added-field ion interaction -61.754976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21926E+00 rms(broyden)= 0.21926E+00 rms(prec ) = 0.27275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 20.4910 2.5056 2.5056 2.2575 2.2575 1.6436 1.3745 1.3745 0.8250 0.8250 0.6713 0.6713 0.6979 0.6979 0.5089 0.5089 0.5034 0.3965 0.3965 0.4308 0.1256 0.3394 0.3026 0.3026 0.2480 0.2351 0.2351 0.2287 0.1875 0.1931 0.1931 0.1817 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.88323395 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400382.95260964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69286599 PAW double counting = 61954.47230620 -60332.67463696 entropy T*S EENTRO = 0.00383576 eigenvalues EBANDS = -2209.08966118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56699065 eV energy without entropy = -416.57082641 energy(sigma->0) = -416.56826924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.1261123E+00 (-0.1194753E-02) number of electron 674.0000008 magnetization 1.5924738 augmentation part 200.0623433 magnetization 1.6261046 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.671692 electrons x Angstroem Tr[quadrupol] -14417.057599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013199 eV added-field ion interaction -57.944264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25634E+00 rms(broyden)= 0.25634E+00 rms(prec ) = 0.33460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 20.8949 2.5257 2.5257 2.3193 2.3193 1.6542 1.4174 1.4174 0.8398 0.8398 0.6726 0.6726 0.7124 0.7124 0.5740 0.5740 0.4721 0.4721 0.3969 0.3969 0.3580 0.1256 0.3100 0.3024 0.2585 0.2427 0.2370 0.2311 0.2080 0.1933 0.1933 0.1875 0.1817 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.69475337 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400369.26495026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50200131 PAW double counting = 61961.89549759 -60340.19146098 entropy T*S EENTRO = 0.00331914 eigenvalues EBANDS = -2226.42993837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69310295 eV energy without entropy = -416.69642209 energy(sigma->0) = -416.69420933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) : 0.1041469E+00 (-0.7650044E-03) number of electron 674.0000008 magnetization 1.9170578 augmentation part 200.0811805 magnetization 1.9185459 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.637414 electrons x Angstroem Tr[quadrupol] -14416.601228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011886 eV added-field ion interaction -53.085454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23637E+00 rms(broyden)= 0.23637E+00 rms(prec ) = 0.31180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 20.9996 2.5446 2.5446 2.4297 2.4297 1.5651 1.4524 1.4524 0.9794 0.9794 0.6737 0.6737 0.7194 0.7194 0.5879 0.5879 0.4733 0.4733 0.3964 0.3964 0.3881 0.3442 0.1256 0.2922 0.2922 0.2466 0.2353 0.2353 0.2279 0.1931 0.1931 0.1875 0.1818 0.1673 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.55487584 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400351.59531284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52267632 PAW double counting = 61968.56339242 -60346.91301857 entropy T*S EENTRO = 0.00215059 eigenvalues EBANDS = -2248.82139505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58895606 eV energy without entropy = -416.59110665 energy(sigma->0) = -416.58967292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11626 total energy-change (2. order) :-0.2975966E-01 (-0.1133958E-02) number of electron 674.0000008 magnetization 2.2580024 augmentation part 200.1075499 magnetization 2.1692773 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.574468 electrons x Angstroem Tr[quadrupol] -14415.596615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009655 eV added-field ion interaction -46.129129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17956E+00 rms(broyden)= 0.17956E+00 rms(prec ) = 0.23192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 21.0875 2.5487 2.5487 2.5159 2.5159 1.6723 1.3897 1.3897 1.1347 1.1347 0.7514 0.7514 0.6715 0.6715 0.5995 0.5995 0.4793 0.4793 0.4730 0.3959 0.3959 0.3606 0.1256 0.2991 0.2979 0.2979 0.2467 0.2339 0.2339 0.2277 0.1875 0.1931 0.1931 0.1817 0.1679 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.51343295 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400322.10526144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35118722 PAW double counting = 61979.32075024 -60357.75335924 entropy T*S EENTRO = 0.00287743 eigenvalues EBANDS = -2285.04601811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61871572 eV energy without entropy = -416.62159314 energy(sigma->0) = -416.61967486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12027 total energy-change (2. order) :-0.1673250E+00 (-0.1290128E-02) number of electron 674.0000008 magnetization 2.3412344 augmentation part 200.1371396 magnetization 2.1398201 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.489882 electrons x Angstroem Tr[quadrupol] -14414.611283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007021 eV added-field ion interaction -29.105583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12666E+00 rms(broyden)= 0.12666E+00 rms(prec ) = 0.14859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 21.1475 2.5420 2.5420 2.5272 2.5272 1.9932 1.2395 1.2395 1.2465 1.2465 0.7586 0.7586 0.6708 0.6708 0.6012 0.6012 0.4814 0.4814 0.4620 0.3959 0.3959 0.3563 0.3291 0.3291 0.1256 0.2934 0.2803 0.2459 0.2341 0.2341 0.2256 0.1875 0.1931 0.1931 0.1817 0.1679 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.53961304 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400284.69251444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03595108 PAW double counting = 61987.49821910 -60365.96438174 entropy T*S EENTRO = 0.00202778 eigenvalues EBANDS = -2339.30263079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78604072 eV energy without entropy = -416.78806851 energy(sigma->0) = -416.78671665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.1864111E+00 (-0.6473098E-03) number of electron 674.0000008 magnetization 2.3202210 augmentation part 200.1571938 magnetization 2.0723904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.402664 electrons x Angstroem Tr[quadrupol] -14413.647016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004743 eV added-field ion interaction -19.118067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10624E+00 rms(broyden)= 0.10624E+00 rms(prec ) = 0.11924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 21.3508 2.5241 2.5241 2.7058 2.7058 2.2313 1.2872 1.2872 1.2238 1.2238 0.7477 0.7477 0.6715 0.6715 0.7364 0.7364 0.5607 0.5607 0.4865 0.4865 0.3962 0.3962 0.3843 0.3453 0.1256 0.2954 0.2954 0.2633 0.2458 0.2336 0.2336 0.2267 0.1875 0.1931 0.1931 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.52940633 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400256.01930628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75089874 PAW double counting = 61990.34866219 -60368.80734671 entropy T*S EENTRO = 0.00240370 eigenvalues EBANDS = -2377.87484505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97245185 eV energy without entropy = -416.97485555 energy(sigma->0) = -416.97325308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.1453471E+00 (-0.5600737E-03) number of electron 674.0000008 magnetization 2.2464036 augmentation part 200.1772750 magnetization 1.9648955 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.325018 electrons x Angstroem Tr[quadrupol] -14412.472102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003090 eV added-field ion interaction -14.461756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85168E-01 rms(broyden)= 0.85167E-01 rms(prec ) = 0.88448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 21.5422 2.9770 2.9770 2.5188 2.5188 2.0965 1.3251 1.3251 1.2497 1.2497 0.9296 0.9296 0.7410 0.7410 0.6720 0.6720 0.5843 0.5843 0.4939 0.4939 0.3962 0.3962 0.4298 0.3499 0.1256 0.3090 0.2936 0.2936 0.2490 0.2442 0.2338 0.2338 0.2258 0.1931 0.1931 0.1875 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.18737054 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400228.31584669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51562600 PAW double counting = 61993.92554264 -60372.39408405 entropy T*S EENTRO = 0.00226457 eigenvalues EBANDS = -2410.13634718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11779893 eV energy without entropy = -417.12006350 energy(sigma->0) = -417.11855379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.1163893E+00 (-0.7538884E-03) number of electron 674.0000008 magnetization 1.6187902 augmentation part 200.2003943 magnetization 1.3102366 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.234901 electrons x Angstroem Tr[quadrupol] -14410.849244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001614 eV added-field ion interaction -11.152855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83061E-01 rms(broyden)= 0.83059E-01 rms(prec ) = 0.91638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 21.8274 3.1713 3.1713 2.5261 2.5261 1.8418 1.8418 1.6807 1.2523 1.2523 0.9963 0.9963 0.7539 0.7539 0.6717 0.6717 0.5918 0.5918 0.5264 0.5019 0.5019 0.3963 0.3963 0.1256 0.3491 0.3337 0.3034 0.3034 0.2821 0.2475 0.2398 0.2336 0.2336 0.2260 0.1931 0.1931 0.1875 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49774706 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400193.66857356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29484544 PAW double counting = 62002.44390550 -60380.96868829 entropy T*S EENTRO = 0.00207513 eigenvalues EBANDS = -2447.93317477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23418825 eV energy without entropy = -417.23626338 energy(sigma->0) = -417.23487996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.1806897E-01 (-0.5530116E-03) number of electron 674.0000008 magnetization 0.8927849 augmentation part 200.2123725 magnetization 0.6802527 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.152955 electrons x Angstroem Tr[quadrupol] -14409.745772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000684 eV added-field ion interaction -4.980324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51449E-01 rms(broyden)= 0.51446E-01 rms(prec ) = 0.53594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 22.1392 3.3386 3.3386 2.5368 2.5368 2.2735 2.2735 1.4932 1.3109 1.3109 1.0346 1.0346 0.7559 0.7559 0.6717 0.6717 0.6147 0.5959 0.5959 0.4985 0.4985 0.4885 0.3962 0.3962 0.3616 0.3483 0.1256 0.2973 0.2973 0.2828 0.2471 0.2366 0.2349 0.2341 0.2255 0.1875 0.1931 0.1931 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67120819 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400166.57424576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19961698 PAW double counting = 62009.12993638 -60387.70611822 entropy T*S EENTRO = 0.00153498 eigenvalues EBANDS = -2481.07186501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25225723 eV energy without entropy = -417.25379221 energy(sigma->0) = -417.25276889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.8720483E-01 (-0.5156378E-03) number of electron 674.0000008 magnetization 0.5383491 augmentation part 200.2207888 magnetization 0.4503693 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.099866 electrons x Angstroem Tr[quadrupol] -14408.788429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -2.655792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42271E-01 rms(broyden)= 0.42268E-01 rms(prec ) = 0.49353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 22.3643 4.4894 2.5367 2.5367 2.4964 2.4571 2.4571 1.4199 1.3549 1.3549 1.1628 1.1628 0.7571 0.7571 0.6717 0.6717 0.7970 0.6087 0.5828 0.5828 0.5005 0.5005 0.3962 0.3962 0.3600 0.3600 0.1256 0.3205 0.2948 0.2948 0.2748 0.2470 0.2355 0.2355 0.2341 0.2256 0.1875 0.1931 0.1931 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99613304 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400144.53030460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06190874 PAW double counting = 62013.58619425 -60392.20022320 entropy T*S EENTRO = 0.00143874 eigenvalues EBANDS = -2505.35228426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33946205 eV energy without entropy = -417.34090079 energy(sigma->0) = -417.33994163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.1125448E+00 (-0.5517137E-03) number of electron 674.0000008 magnetization 0.5630250 augmentation part 200.2258399 magnetization 0.5334461 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.076948 electrons x Angstroem Tr[quadrupol] -14408.179694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction -2.046317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43809E-01 rms(broyden)= 0.43808E-01 rms(prec ) = 0.57841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 22.3745 5.8039 2.5348 2.5348 2.4085 2.3542 2.3542 1.5127 1.5127 1.3481 1.3481 1.0210 1.0210 0.7570 0.7570 0.6717 0.6717 0.5944 0.5944 0.5589 0.5589 0.4986 0.4986 0.3962 0.3962 0.3667 0.3504 0.1256 0.3084 0.2937 0.2937 0.2657 0.2470 0.2357 0.2357 0.2327 0.2256 0.1931 0.1931 0.1875 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60572627 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400131.94332620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93776808 PAW double counting = 62015.58532284 -60394.21521124 entropy T*S EENTRO = 0.00128791 eigenvalues EBANDS = -2518.52124972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45200683 eV energy without entropy = -417.45329474 energy(sigma->0) = -417.45243613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.6358115E-01 (-0.5812485E-03) number of electron 674.0000008 magnetization 0.4915127 augmentation part 200.2287102 magnetization 0.4384116 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.046815 electrons x Angstroem Tr[quadrupol] -14407.315349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.244980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27979E-01 rms(broyden)= 0.27978E-01 rms(prec ) = 0.30145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 22.4306 7.2815 2.5356 2.5356 2.4535 2.4535 2.0841 2.0841 1.4073 1.3108 1.3108 1.1117 1.1117 0.7573 0.7573 0.6716 0.6716 0.6539 0.6539 0.5713 0.5713 0.4991 0.4991 0.3962 0.3962 0.3721 0.3541 0.3429 0.1256 0.2976 0.2976 0.2865 0.2593 0.2468 0.2356 0.2356 0.2325 0.2255 0.1931 0.1931 0.1875 0.1817 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40717264 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400115.72295782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85819605 PAW double counting = 62021.55062553 -60400.20182810 entropy T*S EENTRO = 0.00118510 eigenvalues EBANDS = -2535.50565660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51558798 eV energy without entropy = -417.51677308 energy(sigma->0) = -417.51598301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11860 total energy-change (2. order) :-0.6734551E-01 (-0.5823666E-03) number of electron 674.0000008 magnetization 0.1373394 augmentation part 200.2264487 magnetization 0.0793449 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.017621 electrons x Angstroem Tr[quadrupol] -14406.446576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.521172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30220E-01 rms(broyden)= 0.30219E-01 rms(prec ) = 0.32934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 22.8684 6.4413 2.5266 2.5266 2.8184 2.1618 1.7019 1.7019 1.1778 1.1778 0.7414 0.7414 0.7783 0.7783 0.5659 0.5659 0.5962 0.5962 0.5339 0.5339 0.5120 0.1045 0.3683 0.3683 0.3205 0.3205 0.2888 0.2888 0.2806 0.1642 0.1672 0.1792 0.1876 0.1959 0.1998 0.2530 0.2248 0.2308 0.2363 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13103561 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400100.51760216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78310557 PAW double counting = 62027.11076518 -60405.77360897 entropy T*S EENTRO = 0.00093837 eigenvalues EBANDS = -2551.41524233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58293349 eV energy without entropy = -417.58387186 energy(sigma->0) = -417.58324628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.4182349E-02 (-0.2381492E-03) number of electron 674.0000008 magnetization 0.0545800 augmentation part 200.2161315 magnetization 0.0738720 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.045316 electrons x Angstroem Tr[quadrupol] -14406.703642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -3.233212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23555E-01 rms(broyden)= 0.23554E-01 rms(prec ) = 0.30003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 22.7180 8.1776 2.5352 2.5352 2.8611 1.9020 1.9020 1.9177 1.2284 1.2284 0.7410 0.7410 0.8529 0.8529 0.7341 0.6105 0.6105 0.5962 0.5429 0.5429 0.5292 0.0971 0.3747 0.3747 0.3471 0.3217 0.3080 0.2870 0.2870 0.1642 0.1671 0.1796 0.1876 0.1956 0.1993 0.2700 0.2251 0.2308 0.2470 0.2425 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41894475 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400111.39568035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81296433 PAW double counting = 62018.30445933 -60396.91044938 entropy T*S EENTRO = 0.00126355 eigenvalues EBANDS = -2537.91629330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58711584 eV energy without entropy = -417.58837939 energy(sigma->0) = -417.58753703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.7002359E-01 (-0.3814262E-03) number of electron 674.0000008 magnetization -0.0083964 augmentation part 200.2101412 magnetization 0.0144730 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.050115 electrons x Angstroem Tr[quadrupol] -14406.221495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -4.472768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16626E-01 rms(broyden)= 0.16624E-01 rms(prec ) = 0.21374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 22.7614 9.1665 2.5281 2.5281 2.8644 2.0080 2.0080 1.7561 1.2735 1.2735 1.1099 0.9205 0.7405 0.7405 0.6727 0.6727 0.5684 0.5684 0.6185 0.5290 0.5290 0.5455 0.1061 0.3730 0.3730 0.3482 0.1642 0.1667 0.3138 0.2990 0.2990 0.1794 0.1876 0.1959 0.1987 0.2766 0.2630 0.2232 0.2305 0.2448 0.2401 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17937530 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400105.24597892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74729566 PAW double counting = 62018.05322431 -60396.63726770 entropy T*S EENTRO = 0.00110516 eigenvalues EBANDS = -2542.85256848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65713944 eV energy without entropy = -417.65824459 energy(sigma->0) = -417.65750782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.3361255E-01 (-0.8964152E-04) number of electron 674.0000008 magnetization -0.0432354 augmentation part 200.2092101 magnetization -0.0152603 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.056904 electrons x Angstroem Tr[quadrupol] -14406.216355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -3.550651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17829E-01 rms(broyden)= 0.17829E-01 rms(prec ) = 0.25389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 22.8321 9.8946 2.5202 2.5202 2.8981 2.1379 2.1379 1.5278 1.5278 1.2820 1.2820 0.9071 0.7420 0.7420 0.7527 0.6764 0.6764 0.5755 0.5755 0.5268 0.5268 0.4992 0.1030 0.4294 0.4046 0.3665 0.3475 0.3091 0.3091 0.1642 0.1669 0.2931 0.1806 0.1876 0.1964 0.1979 0.2777 0.2655 0.2244 0.2309 0.2451 0.2400 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10147092 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400103.97405684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71638738 PAW double counting = 62016.23991397 -60394.81083421 entropy T*S EENTRO = 0.00113847 eigenvalues EBANDS = -2545.06244691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69075199 eV energy without entropy = -417.69189046 energy(sigma->0) = -417.69113148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.3990556E-01 (-0.5593007E-04) number of electron 674.0000008 magnetization -0.0186527 augmentation part 200.2093647 magnetization 0.0100012 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.067704 electrons x Angstroem Tr[quadrupol] -14406.096294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -5.638527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19417E-01 rms(broyden)= 0.19417E-01 rms(prec ) = 0.28484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 22.8052 10.7110 2.5192 2.5192 2.9894 2.1771 2.1771 1.7282 1.7282 1.2530 1.2530 0.9689 0.9689 0.7404 0.7404 0.7208 0.7208 0.5725 0.5725 0.5365 0.5365 0.5497 0.5497 0.1003 0.3827 0.3702 0.3541 0.1642 0.1672 0.1813 0.1876 0.1966 0.1982 0.3224 0.3088 0.3088 0.2925 0.2778 0.2650 0.2246 0.2310 0.2450 0.2364 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01355510 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400104.09165287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67824389 PAW double counting = 62014.45053601 -60393.01574693 entropy T*S EENTRO = 0.00119710 eigenvalues EBANDS = -2542.86446507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73065755 eV energy without entropy = -417.73185464 energy(sigma->0) = -417.73105658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.4932833E-01 (-0.5281958E-04) number of electron 674.0000008 magnetization -0.0663540 augmentation part 200.2091677 magnetization -0.0492991 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.082619 electrons x Angstroem Tr[quadrupol] -14406.104687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -7.620190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14534E-01 rms(broyden)= 0.14533E-01 rms(prec ) = 0.21051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 20.6509 7.3570 2.5871 2.5871 2.4237 2.1564 2.1564 1.3940 1.3940 1.0795 1.0795 0.8351 0.8163 0.8163 0.6554 0.6554 0.5746 0.5746 0.5435 0.5435 0.0749 0.4163 0.3928 0.3760 0.3514 0.3106 0.3007 0.3007 0.2884 0.1642 0.1671 0.1840 0.1951 0.1951 0.2685 0.2157 0.2253 0.2449 0.2346 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03182683 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400106.06150772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63248482 PAW double counting = 62013.69865034 -60392.26864621 entropy T*S EENTRO = 0.00124388 eigenvalues EBANDS = -2538.91171304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77998587 eV energy without entropy = -417.78122975 energy(sigma->0) = -417.78040050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10828 total energy-change (2. order) : 0.2327863E-01 (-0.3066180E-04) number of electron 674.0000008 magnetization -0.0599788 augmentation part 200.2101151 magnetization -0.0316726 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.084035 electrons x Angstroem Tr[quadrupol] -14406.384840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -5.745025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79688E-02 rms(broyden)= 0.79677E-02 rms(prec ) = 0.86355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 20.6343 8.8490 2.5606 2.5606 2.5184 2.5184 2.0829 1.5759 1.5759 1.0886 1.0886 0.8423 0.8423 0.8381 0.6597 0.6597 0.5694 0.5694 0.5244 0.5244 0.5068 0.0653 0.3929 0.3678 0.3678 0.3495 0.1642 0.1672 0.1845 0.1931 0.1931 0.3040 0.3009 0.2888 0.2154 0.2761 0.2669 0.2250 0.2445 0.2339 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90698485 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400108.75971780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65445093 PAW double counting = 62013.75855451 -60392.33962113 entropy T*S EENTRO = 0.00120689 eigenvalues EBANDS = -2538.07624072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75670724 eV energy without entropy = -417.75791413 energy(sigma->0) = -417.75710954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11219 total energy-change (2. order) :-0.4425874E-01 (-0.4111837E-04) number of electron 674.0000008 magnetization -0.0183090 augmentation part 200.2099838 magnetization 0.0013332 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.097257 electrons x Angstroem Tr[quadrupol] -14406.287899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -8.099775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67169E-02 rms(broyden)= 0.67165E-02 rms(prec ) = 0.85466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 20.6517 9.5936 2.5912 2.5912 2.5713 2.5713 2.2383 1.5986 1.5986 1.0890 1.0890 0.8544 0.8544 0.8370 0.6601 0.6601 0.6439 0.5791 0.5791 0.5191 0.5191 0.0636 0.4212 0.3930 0.3647 0.3647 0.3277 0.3036 0.2999 0.2871 0.1642 0.1672 0.1843 0.1933 0.1933 0.2098 0.2691 0.2578 0.2254 0.2446 0.2391 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55216508 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400109.33735428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61412273 PAW double counting = 62013.01941978 -60391.60296476 entropy T*S EENTRO = 0.00124495 eigenvalues EBANDS = -2535.14527471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80096598 eV energy without entropy = -417.80221093 energy(sigma->0) = -417.80138096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9868 total energy-change (2. order) :-0.8270329E-02 (-0.1496420E-04) number of electron 674.0000008 magnetization -0.0138423 augmentation part 200.2100870 magnetization -0.0049242 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.106048 electrons x Angstroem Tr[quadrupol] -14406.402455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -7.566293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48580E-02 rms(broyden)= 0.48577E-02 rms(prec ) = 0.69210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 20.5929 10.3090 2.5545 2.5545 2.6622 2.6622 2.4611 1.4855 1.4855 1.4893 1.1408 1.1408 0.8232 0.8232 0.8132 0.6442 0.6442 0.5684 0.5684 0.5665 0.5665 0.0651 0.4828 0.3894 0.3894 0.3628 0.3553 0.1642 0.1673 0.1814 0.1937 0.1937 0.3140 0.2097 0.3030 0.2978 0.2830 0.2688 0.2253 0.2548 0.2446 0.2336 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.08559501 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400110.71064446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60870553 PAW double counting = 62012.52680985 -60391.10908737 entropy T*S EENTRO = 0.00125486 eigenvalues EBANDS = -2534.30954497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80923631 eV energy without entropy = -417.81049117 energy(sigma->0) = -417.80965460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9572 total energy-change (2. order) :-0.4366835E-02 (-0.1250383E-04) number of electron 674.0000008 magnetization -0.0018297 augmentation part 200.2101568 magnetization 0.0035826 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.114900 electrons x Angstroem Tr[quadrupol] -14406.458613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -8.883491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30318E-02 rms(broyden)= 0.30314E-02 rms(prec ) = 0.38543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 20.4509 10.9387 3.1154 2.5282 2.5282 2.5367 2.5367 1.6735 1.5868 1.5868 1.1466 1.1466 0.8407 0.8407 0.8231 0.6449 0.6449 0.5929 0.5929 0.5728 0.5728 0.0659 0.4639 0.4639 0.3921 0.3842 0.3559 0.3559 0.1642 0.1673 0.1812 0.1942 0.1942 0.2091 0.3094 0.3029 0.2975 0.2833 0.2686 0.2253 0.2534 0.2446 0.2336 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76833969 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400112.75951564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60652985 PAW double counting = 62011.76347402 -60390.34388743 entropy T*S EENTRO = 0.00127351 eigenvalues EBANDS = -2530.94749238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81360314 eV energy without entropy = -417.81487666 energy(sigma->0) = -417.81402765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8362 total energy-change (2. order) :-0.1291663E-02 (-0.4969118E-05) number of electron 674.0000008 magnetization 0.0026090 augmentation part 200.2095556 magnetization 0.0047553 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.118690 electrons x Angstroem Tr[quadrupol] -14406.447405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -10.238892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21417E-02 rms(broyden)= 0.21414E-02 rms(prec ) = 0.27835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 13.9697 10.9691 3.1471 2.1915 2.1915 2.3323 1.9342 1.8656 1.8656 1.0601 1.0601 0.8384 0.8107 0.6409 0.6409 0.6519 0.6428 0.5499 0.5499 0.0507 0.4366 0.4366 0.3799 0.3664 0.3377 0.3377 0.1641 0.1674 0.1819 0.1938 0.1980 0.3066 0.2983 0.2960 0.2692 0.2245 0.2520 0.2328 0.2427 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41291205 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400113.80796306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60699134 PAW double counting = 62011.78369436 -60390.36313966 entropy T*S EENTRO = 0.00125718 eigenvalues EBANDS = -2528.54632223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81489481 eV energy without entropy = -417.81615198 energy(sigma->0) = -417.81531387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7209 total energy-change (2. order) :-0.5039675E-03 (-0.1856102E-05) number of electron 674.0000008 magnetization -0.0080848 augmentation part 200.2092491 magnetization -0.0070121 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.120899 electrons x Angstroem Tr[quadrupol] -14406.460859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -10.790229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E-02 rms(broyden)= 0.12641E-02 rms(prec ) = 0.15447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 14.5255 10.8275 3.5642 2.1852 2.1852 2.2169 2.2169 1.9166 1.9166 1.0445 1.0445 0.9507 0.8281 0.8281 0.6417 0.6417 0.6474 0.5863 0.5441 0.5441 0.0510 0.4485 0.3913 0.3778 0.3690 0.1641 0.1674 0.1816 0.1939 0.1993 0.3420 0.2244 0.2328 0.2408 0.2423 0.2520 0.2696 0.3054 0.2980 0.2980 0.2960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.86155989 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400114.51908968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60781323 PAW double counting = 62012.06494264 -60390.64523024 entropy T*S EENTRO = 0.00126409 eigenvalues EBANDS = -2527.28433393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81539877 eV energy without entropy = -417.81666286 energy(sigma->0) = -417.81582014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6894 total energy-change (2. order) :-0.4153238E-03 (-0.1303674E-05) number of electron 674.0000008 magnetization -0.0135676 augmentation part 200.2095598 magnetization -0.0107481 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.123123 electrons x Angstroem Tr[quadrupol] -14406.471003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -11.356032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12900E-02 rms(broyden)= 0.12896E-02 rms(prec ) = 0.15425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 14.4727 11.0763 3.8611 2.1782 2.1782 2.3173 2.3173 1.9343 1.9343 1.1807 1.0596 1.0596 0.6431 0.6431 0.8118 0.8118 0.7149 0.5942 0.5697 0.5697 0.0515 0.4427 0.4231 0.3774 0.3716 0.3452 0.3452 0.1641 0.1673 0.1813 0.1944 0.1984 0.3011 0.3011 0.2960 0.2753 0.2691 0.2244 0.2513 0.2333 0.2423 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.29574110 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400115.08069801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60759317 PAW double counting = 62012.05806816 -60390.63943638 entropy T*S EENTRO = 0.00126885 eigenvalues EBANDS = -2526.15602622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81581410 eV energy without entropy = -417.81708295 energy(sigma->0) = -417.81623705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5848 total energy-change (2. order) :-0.3707479E-03 (-0.7012135E-06) number of electron 674.0000008 magnetization -0.0092515 augmentation part 200.2096093 magnetization -0.0055394 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.124801 electrons x Angstroem Tr[quadrupol] -14406.656284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -8.159597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14080E-02 rms(broyden)= 0.14077E-02 rms(prec ) = 0.18054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 14.4741 11.0761 4.1692 2.1755 2.1755 2.3210 2.3210 1.9435 1.9435 1.4085 1.0522 1.0522 0.9406 0.6440 0.6440 0.7395 0.7395 0.6876 0.5953 0.5953 0.0454 0.5049 0.4463 0.4032 0.3762 0.3579 0.3428 0.1641 0.1673 0.1803 0.1943 0.1959 0.3023 0.2981 0.2981 0.2912 0.2663 0.2663 0.2243 0.2504 0.2331 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49216394 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400115.44317782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60744366 PAW double counting = 62012.10671134 -60390.68851670 entropy T*S EENTRO = 0.00126790 eigenvalues EBANDS = -2528.98975239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81618485 eV energy without entropy = -417.81745274 energy(sigma->0) = -417.81660748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4511 total energy-change (2. order) :-0.1536769E-03 (-0.2429032E-06) number of electron 674.0000008 magnetization -0.0063245 augmentation part 200.2096126 magnetization -0.0036440 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.125288 electrons x Angstroem Tr[quadrupol] -14406.741827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -6.696145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90485E-03 rms(broyden)= 0.90444E-03 rms(prec ) = 0.11627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 14.4999 11.0822 4.3834 2.1662 2.1662 2.3316 2.3316 2.0363 2.0363 1.6218 1.1138 1.1138 0.8463 0.8463 0.8192 0.6444 0.6444 0.6849 0.6099 0.5513 0.5513 0.0472 0.5065 0.4447 0.4011 0.3761 0.3581 0.3450 0.1641 0.1673 0.1812 0.1959 0.1951 0.3027 0.3027 0.2964 0.2833 0.2247 0.2277 0.2569 0.2366 0.2424 0.2701 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95561230 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400115.66623867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60767322 PAW double counting = 62012.08218301 -60390.66356557 entropy T*S EENTRO = 0.00126933 eigenvalues EBANDS = -2530.23094737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81633852 eV energy without entropy = -417.81760785 energy(sigma->0) = -417.81676163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4770 total energy-change (2. order) :-0.1302999E-03 (-0.2049705E-06) number of electron 674.0000008 magnetization -0.0062607 augmentation part 200.2094750 magnetization -0.0041726 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.125824 electrons x Angstroem Tr[quadrupol] -14406.773411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -6.349422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49790E-03 rms(broyden)= 0.49714E-03 rms(prec ) = 0.59159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 10.2551 10.2551 4.6501 2.3400 2.3400 1.9710 1.9710 1.4010 1.4010 1.2652 1.2652 0.9161 0.7826 0.7579 0.7579 0.5494 0.5494 0.0502 0.5936 0.5936 0.5666 0.4661 0.4459 0.3954 0.1642 0.1675 0.3565 0.3451 0.1952 0.2066 0.3158 0.3100 0.2987 0.2824 0.2739 0.2277 0.2277 0.2366 0.2480 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30233115 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400115.94687549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60825009 PAW double counting = 62012.12660927 -60390.70777896 entropy T*S EENTRO = 0.00127086 eigenvalues EBANDS = -2530.29795098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81646882 eV energy without entropy = -417.81773968 energy(sigma->0) = -417.81689244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4785 total energy-change (2. order) :-0.1068158E-03 (-0.2589034E-06) number of electron 674.0000008 magnetization -0.0017866 augmentation part 200.2094302 magnetization 0.0000963 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.126342 electrons x Angstroem Tr[quadrupol] -14406.765235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -6.752504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41104E-03 rms(broyden)= 0.41015E-03 rms(prec ) = 0.50371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 10.3979 10.3979 4.9286 2.4300 2.4300 2.0938 1.8805 1.3602 1.3602 1.4139 1.2654 1.1118 0.7950 0.7950 0.5548 0.5548 0.0478 0.6701 0.6701 0.6125 0.5745 0.5745 0.4750 0.4051 0.1642 0.1675 0.3632 0.3632 0.3464 0.1965 0.2061 0.3162 0.3080 0.2986 0.2757 0.2757 0.2568 0.2481 0.2365 0.2252 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89924607 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.16763788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60855616 PAW double counting = 62012.10449235 -60390.68521187 entropy T*S EENTRO = 0.00127028 eigenvalues EBANDS = -2529.67496598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81657564 eV energy without entropy = -417.81784591 energy(sigma->0) = -417.81699906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3668 total energy-change (2. order) :-0.4773619E-04 (-0.1039849E-06) number of electron 674.0000008 magnetization -0.0019021 augmentation part 200.2093953 magnetization -0.0010637 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.126694 electrons x Angstroem Tr[quadrupol] -14406.752229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -7.149318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36499E-03 rms(broyden)= 0.36399E-03 rms(prec ) = 0.50967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 10.3994 10.3994 5.0573 2.4494 2.4494 2.1430 1.7854 1.7854 1.3581 1.3581 1.2349 1.2349 0.8222 0.8222 0.5561 0.5561 0.7003 0.7003 0.6097 0.6097 0.5991 0.0464 0.4526 0.4526 0.4097 0.1642 0.1676 0.3595 0.3471 0.3471 0.1967 0.2058 0.3155 0.3080 0.2250 0.2250 0.2986 0.2755 0.2755 0.2367 0.2569 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50242909 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.30646301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60884298 PAW double counting = 62012.12853155 -60390.70923824 entropy T*S EENTRO = 0.00126974 eigenvalues EBANDS = -2529.13967072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81662337 eV energy without entropy = -417.81789311 energy(sigma->0) = -417.81704662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.6527314E-04 (-0.4503006E-07) number of electron 674.0000008 magnetization -0.0023721 augmentation part 200.2093867 magnetization -0.0015872 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.126976 electrons x Angstroem Tr[quadrupol] -14406.737479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -7.544106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27691E-03 rms(broyden)= 0.27560E-03 rms(prec ) = 0.37954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 10.4410 10.4410 5.2786 2.7112 2.4713 2.1501 1.8881 1.8881 1.3593 1.3593 1.2865 1.2865 0.8562 0.8562 0.5506 0.5506 0.7341 0.7341 0.7314 0.0497 0.5923 0.5923 0.5445 0.4629 0.4102 0.1642 0.1676 0.3682 0.3490 0.3490 0.1963 0.2024 0.2226 0.2298 0.2298 0.3185 0.2482 0.3086 0.2586 0.2741 0.2741 0.2962 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.10763870 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.39576423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60889166 PAW double counting = 62012.11553180 -60390.69647194 entropy T*S EENTRO = 0.00126989 eigenvalues EBANDS = -2528.65545977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81668865 eV energy without entropy = -417.81795854 energy(sigma->0) = -417.81711194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3135 total energy-change (2. order) :-0.4739194E-04 (-0.4358728E-07) number of electron 674.0000008 magnetization -0.0015876 augmentation part 200.2093951 magnetization -0.0007763 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.127239 electrons x Angstroem Tr[quadrupol] -14406.703370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -8.318955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18788E-03 rms(broyden)= 0.18594E-03 rms(prec ) = 0.21988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 10.4977 10.4977 5.2934 3.0286 2.3532 2.2975 2.0916 1.7934 1.3599 1.3599 1.3138 1.3138 1.0348 0.8420 0.7876 0.7876 0.5643 0.5643 0.6747 0.6100 0.6100 0.0494 0.5582 0.5224 0.4228 0.3995 0.1642 0.1676 0.3545 0.3545 0.3404 0.1993 0.1993 0.3110 0.3110 0.2146 0.2263 0.2263 0.2981 0.2764 0.2764 0.2571 0.2523 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33278800 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.47803617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60892420 PAW double counting = 62012.10360301 -60390.68476579 entropy T*S EENTRO = 0.00127031 eigenvalues EBANDS = -2527.79819483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81673604 eV energy without entropy = -417.81800635 energy(sigma->0) = -417.81715948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3026 total energy-change (2. order) :-0.3490736E-04 (-0.3381790E-07) number of electron 674.0000008 magnetization -0.0006898 augmentation part 200.2094232 magnetization -0.0001354 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.126779 electrons x Angstroem Tr[quadrupol] -14406.916864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -4.128026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48324E-03 rms(broyden)= 0.48246E-03 rms(prec ) = 0.69107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 10.1563 8.0690 3.7844 2.8031 2.2581 2.1975 2.1975 1.6377 1.2796 1.2796 0.9284 0.8703 0.8703 0.0296 0.6978 0.6978 0.6395 0.5541 0.5541 0.5812 0.5379 0.4330 0.3946 0.3946 0.1674 0.1643 0.3812 0.3499 0.3435 0.2062 0.2174 0.2174 0.2966 0.2966 0.2840 0.2731 0.2458 0.2458 0.2518 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52372027 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.51338693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60889617 PAW double counting = 62012.10989919 -60390.69128008 entropy T*S EENTRO = 0.00127391 eigenvalues EBANDS = -2531.95356873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81677095 eV energy without entropy = -417.81804486 energy(sigma->0) = -417.81719558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1316344E-05 (-0.2203600E-07) number of electron 674.0000008 magnetization -0.0006898 augmentation part 200.2094232 magnetization -0.0001354 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.126777 electrons x Angstroem Tr[quadrupol] -14407.014114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -2.236672 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41507400 Ewald energy TEWEN = 350203.14704192 -Hartree energ DENC = -400116.53550522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60896352 PAW double counting = 62012.11919101 -60390.70056392 entropy T*S EENTRO = 0.00127221 eigenvalues EBANDS = -2533.82287645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81676963 eV energy without entropy = -417.81804184 energy(sigma->0) = -417.81719370 -------------------------------------------------------------------------------------------------------- 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 -73.8458 2 -73.8403 3 -73.8497 4 -73.8332 5 -73.8524 6 -73.8240 7 -73.8426 8 -73.8508 9 -73.8206 10 -73.8395 11 -73.8357 12 -73.8375 13 -73.8257 14 -73.8284 15 -73.8429 16 -73.8354 17 -74.3535 18 -74.3540 19 -74.3613 20 -74.3477 21 -74.3480 22 -74.3523 23 -74.3525 24 -74.3364 25 -74.3593 26 -74.3648 27 -74.3457 28 -74.3333 29 -74.3666 30 -74.3547 31 -74.3278 32 -74.3625 33 -74.3587 34 -74.3281 35 -74.3722 36 -74.3465 37 -74.3331 38 -74.3450 39 -74.3441 40 -74.3386 41 -74.3527 42 -74.3610 43 -74.3638 44 -74.3452 45 -74.3464 46 -74.3504 47 -74.3501 48 -74.3364 49 -73.9712 50 -73.8030 51 -74.0263 52 -73.8164 53 -73.8404 54 -73.8536 55 -73.8374 56 -73.8597 57 -73.8107 58 -73.8291 59 -73.8445 60 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63253 E6 (eV) : -19.8909 E8 (eV) : -17.7416 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385905.81466385127.50992************ -295.71883 147.29882 154.95252 Hartree396101.68972395471.91086************ -148.40458 118.10514 169.73232 E(xc) -2990.58564 -2991.10222 -3010.50860 -0.55071 0.10035 -0.16384 Local ************************800092.92648 418.32048 -260.94762 -328.07203 n-local 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0.516E+01 -.207E+01 -.405E-04 -.164E-05 -.382E-02 ----------------------------------------------------------------------------------------------- -.342E+02 0.770E+01 0.126E+02 0.341E-12 0.199E-12 -.955E-11 0.342E+02 -.770E+01 -.135E+02 -.559E-03 -.261E-03 0.912E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04841 6.38608 29.05056 0.001072 -0.000320 -0.031220 9.66382 8.78442 29.04728 0.001168 -0.002549 -0.025595 8.27933 6.38666 29.04924 -0.001152 -0.001643 -0.042068 6.89189 8.78729 29.04311 -0.000094 -0.001959 -0.037508 12.43587 3.98434 0.00746 -0.000419 -0.002112 -0.028977 11.05003 1.58595 29.05005 -0.003539 -0.002571 -0.035035 9.66483 3.98386 29.04681 -0.000424 -0.002385 -0.036741 2.73558 1.58632 0.00980 -0.001371 -0.001549 -0.029443 15.20533 8.78741 29.04299 0.001959 0.003851 -0.033453 13.81928 6.38509 0.00012 -0.000082 0.003592 -0.032613 12.43488 8.78510 29.04630 0.000577 -0.001416 -0.034046 5.50493 6.38628 29.04770 0.003683 0.000124 -0.038104 8.27873 1.58259 29.04865 0.004651 -0.001151 -0.036553 6.89160 3.98313 29.04725 0.003619 -0.000271 -0.031374 5.50488 1.58301 0.00549 0.004162 -0.002797 -0.031158 4.11822 3.98331 0.00759 0.002407 -0.001238 -0.036518 12.43585 7.18212 2.28910 -0.000926 -0.001295 0.046490 11.05282 4.78352 2.29066 0.001717 0.006328 0.036700 9.66592 7.18313 2.29213 0.001004 0.003604 0.038365 13.82589 4.78157 2.30544 0.014369 -0.004157 0.063167 11.04969 9.58304 2.29050 -0.004875 0.001155 0.045104 4.12389 2.38747 2.31287 -0.003464 0.014280 0.051803 8.28227 9.58632 2.28755 0.004651 0.001556 0.042417 12.44886 2.38904 2.30569 0.012244 0.008958 0.050952 8.27979 4.78180 2.28064 0.007361 0.010215 0.029180 6.89380 7.18596 2.27999 0.006960 0.004415 0.033692 5.50670 4.78264 2.28910 -0.016227 -0.001689 0.054079 15.20698 7.18196 2.28194 0.003281 -0.008833 0.047642 9.66820 2.38392 2.28890 0.005111 -0.004994 0.034135 13.82155 9.58629 2.28766 0.007821 0.006937 0.033182 6.88816 2.38457 2.28951 -0.007458 0.004808 0.040311 16.59668 9.59067 2.28159 -0.000999 0.004828 0.036560 5.49839 3.18648 4.56650 -0.011188 0.000181 -0.038121 4.12303 5.58238 4.56003 -0.000306 0.005266 -0.029020 2.75250 3.19035 4.60205 0.007801 0.009891 -0.013968 12.43486 5.58018 4.55616 0.001355 0.003615 -0.010684 6.89385 0.78354 4.55067 0.004166 0.008188 -0.017094 11.05379 7.98155 4.55065 0.002637 0.009530 -0.016878 4.12022 0.77761 4.55965 0.000545 0.008701 -0.011881 13.82633 7.98776 4.53987 0.002720 0.003810 -0.010790 9.66778 5.57589 4.54891 0.004499 0.009768 -0.028179 8.28378 3.17412 4.53323 -0.006290 0.015577 -0.003134 6.90015 5.59017 4.52837 -0.003933 -0.004001 -0.003842 11.06054 3.17665 4.54998 -0.005518 0.009440 -0.013170 8.27849 7.98767 4.54288 0.003662 0.007683 -0.020929 1.35472 0.78830 4.55221 -0.005073 0.001996 -0.016249 5.50661 7.99615 4.52715 -0.002512 -0.001345 -0.010103 9.66951 0.78456 4.55109 -0.000222 0.004804 -0.018806 6.89453 3.97992 6.78147 0.004620 0.003076 -0.045492 5.50628 1.56143 6.85198 0.000254 0.017956 -0.005132 4.09390 3.99144 6.91723 0.014412 -0.004967 -0.012562 8.28186 1.57258 6.85667 -0.003771 0.026717 -0.009680 5.51783 6.41239 6.80792 0.002847 -0.001907 0.012550 15.20976 8.78716 6.84803 -0.002997 0.007925 -0.012997 13.80775 6.40320 6.83829 -0.003627 0.004020 -0.000586 12.43651 8.78090 6.85185 0.002254 0.010189 -0.008902 2.72992 1.56479 6.86980 -0.005707 0.003809 -0.009207 12.41574 3.98224 6.86662 -0.001514 0.006851 -0.011601 11.05130 1.57745 6.85790 -0.012626 0.009957 -0.012260 9.67519 3.97785 6.84392 -0.035631 0.016950 0.004746 9.66638 8.77716 6.85550 -0.003120 0.005891 -0.014572 8.29305 6.39047 6.84317 -0.022254 -0.016784 0.007093 6.89735 8.78392 6.84526 -0.006314 0.000109 -0.012698 11.04869 6.38182 6.85681 -0.006294 0.012006 -0.014367 7.72439 3.50859 9.24419 0.112430 -0.188173 -0.084014 7.59213 5.04454 9.12873 0.248498 0.414460 -0.140969 5.29862 4.35786 9.32392 0.152002 -0.024570 0.046844 4.11884 5.37686 9.25504 -0.099243 0.316633 -0.001876 7.10224 4.24611 9.40295 -0.362353 -0.309595 0.230123 4.31728 4.42486 9.23868 -0.116214 -0.511613 -0.113070 8.72521 4.30055 11.74944 0.498664 0.222920 0.090202 6.58894 5.53396 12.06214 -0.728444 1.707790 0.093870 7.30615 4.31207 12.00365 0.334997 -1.854475 0.144034 ----------------------------------------------------------------------------------- total drift: 0.000332 0.000416 0.006210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4493015638 eV energy without entropy= -455.4505737708 energy(sigma->0) = -455.44972563 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.202 7.793 9 0.375 0.213 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.376 0.214 7.202 7.793 17 0.365 0.273 7.197 7.836 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.196 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.835 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.271 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 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.225 7.183 7.761 52 0.375 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.805 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.161 0.635 0.354 2.150 66 1.164 0.646 0.357 2.167 67 1.153 0.677 0.346 2.176 68 1.177 0.637 0.356 2.170 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.628 0.000 0.783 73 0.519 0.703 0.122 1.344 -------------------------------------------------- tot 29.46 21.46 462.36 513.28 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): 6524.823 User time (sec): 5112.656 System time (sec): 1412.167 Elapsed time (sec): 6537.695 Maximum memory used (kb): 219036. Average memory used (kb): N/A Minor page faults: 213637 Major page faults: 0 Voluntary context switches: 3820