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 2024.09.25 18:14:17 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 12 2.77 8 2.77 3 2.77 9 2.77 26 2.80 32 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 29 2.80 18 2.81 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.80 20 2.82 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.81 17 2.81 12 0.164 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 14 2.77 16 2.77 28 2.80 26 2.80 27 2.81 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77 30 2.78 10 2.80 1 2.80 11 2.81 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.81 19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 21 2.77 17 2.77 26 2.77 18 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.080- 34 2.76 24 2.76 36 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.498 0.998 0.079- 38 2.76 23 2.77 37 2.77 19 2.77 39 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.81 22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.75 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.78 7 2.80 14 2.80 3 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.78 3 2.79 12 2.80 4 2.80 27 0.247 0.498 0.079- 43 2.75 22 2.76 20 2.76 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.80 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 30 2.77 25 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.81 32 0.997 0.999 0.079- 47 2.75 29 2.77 48 2.77 23 2.77 30 2.77 46 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 39 2.77 27 2.77 37 2.78 31 2.78 43 2.78 42 2.79 50 2.81 51 2.86 34 0.081 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.77 36 2.77 53 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 31 2.77 21 2.77 30 2.77 40 2.77 38 2.77 39 2.77 48 2.77 33 2.78 50 2.80 56 2.80 52 2.80 38 0.581 0.831 0.157- 17 2.76 21 2.76 19 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 38 2.77 21 2.77 35 2.77 33 2.77 37 2.77 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 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- 27 2.75 26 2.76 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 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 2.75 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 63 2.81 54 2.81 48 0.831 0.082 0.157- 47 2.76 42 2.76 29 2.77 44 2.77 40 2.77 30 2.77 32 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.81 49 0.415 0.415 0.233- 65 2.64 66 2.68 33 2.74 42 2.76 43 2.76 52 2.78 60 2.78 62 2.78 50 2.79 53 2.79 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 2.81 51 2.81 51 0.162 0.416 0.238- 68 2.71 67 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81 53 2.81 34 2.85 33 2.86 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 37 2.80 48 2.81 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.79 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.912 0.667 0.235- 56 2.75 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 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.415 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 49 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.415 0.665 0.236- 66 2.73 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.81 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.515 0.364 0.318- 69 0.99 66 1.56 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.41 49 2.68 62 2.73 67 0.252 0.453 0.321- 70 1.00 68 1.57 66 2.41 51 2.72 68 0.091 0.560 0.318- 70 0.98 67 1.57 51 2.71 69 0.420 0.441 0.324- 65 0.99 66 0.99 70 0.159 0.459 0.318- 68 0.98 67 1.00 71 0.564 0.449 0.405- 72 0.306 0.578 0.415- 73 0.435 0.447 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 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) 0.663972940 0.665090010 0.999820900 0.414204190 0.914851740 0.999733680 0.414160690 0.665136710 0.999721260 0.164016550 0.915160670 0.999531910 0.914185490 0.414929710 0.000162410 0.914050830 0.165132090 0.999783880 0.664275180 0.414865890 0.999662220 0.164110380 0.165181280 0.000238570 0.913849760 0.915233090 0.999548220 0.913910220 0.665035830 0.999891610 0.664097960 0.914936360 0.999663070 0.163982500 0.665113450 0.999694970 0.664335250 0.164800350 0.999727670 0.414195310 0.414826420 0.999710060 0.414134700 0.164814430 0.000079760 0.164031270 0.414836810 0.000126670 0.747652040 0.747992470 0.078950620 0.747806780 0.498264870 0.078958910 0.497739130 0.748165580 0.079015810 0.998180300 0.497947380 0.079579550 0.497525890 0.998089620 0.078993280 0.247486800 0.248797410 0.079786810 0.247831570 0.998449570 0.078875900 0.998496080 0.248927320 0.079545780 0.497785970 0.498138190 0.078583390 0.247614510 0.748460240 0.078582170 0.247468110 0.498099120 0.078970220 0.997682270 0.747896600 0.078699030 0.747953280 0.248241410 0.078895550 0.747464420 0.998482140 0.078843530 0.496985890 0.248411750 0.078933300 0.997491780 0.998918840 0.078645360 0.329855220 0.331862120 0.157057630 0.081109300 0.581503280 0.156894380 0.082110430 0.332403840 0.158408060 0.830952050 0.581229930 0.156823430 0.580972690 0.081715820 0.156597010 0.581321800 0.831408570 0.156599330 0.331055460 0.081098200 0.156937930 0.831094080 0.831985050 0.156251530 0.581581600 0.580861690 0.156492090 0.581702410 0.330778090 0.156031430 0.331197350 0.582206070 0.155873900 0.832030410 0.330982270 0.156596790 0.330701440 0.831992550 0.156319350 0.081036770 0.082132130 0.156655080 0.080245430 0.832773760 0.155814450 0.831227450 0.081785580 0.156603690 0.414583540 0.414561750 0.233244160 0.415190980 0.162856930 0.235819150 0.161560370 0.415669310 0.238075880 0.664847930 0.164132410 0.235971470 0.163741350 0.667833540 0.234387450 0.914142710 0.915306550 0.235650990 0.911877930 0.666950660 0.235376910 0.664375310 0.914693860 0.235801730 0.164604400 0.163020840 0.236421470 0.912351790 0.414846810 0.236299070 0.914383560 0.164444620 0.235995100 0.664982630 0.414540530 0.235598380 0.414686870 0.914216080 0.235899440 0.415035740 0.665343450 0.235602680 0.164590660 0.914849240 0.235553600 0.664016010 0.664828520 0.235944290 0.515077320 0.364235120 0.317741800 0.422060330 0.526210050 0.314137090 0.251544150 0.453458390 0.321070410 0.091428020 0.559571420 0.318486390 0.419871150 0.441437250 0.323954650 0.159293570 0.459134020 0.317535080 0.563762170 0.449310160 0.405327530 0.306070190 0.578134070 0.415340280 0.435213570 0.446787550 0.413634260 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) 0.66397294 0.66509001 0.99982090 0.41420419 0.91485174 0.99973368 0.41416069 0.66513671 0.99972126 0.16401655 0.91516067 0.99953191 0.91418549 0.41492971 0.00016241 0.91405083 0.16513209 0.99978388 0.66427518 0.41486589 0.99966222 0.16411038 0.16518128 0.00023857 0.91384976 0.91523309 0.99954822 0.91391022 0.66503583 0.99989161 0.66409796 0.91493636 0.99966307 0.16398250 0.66511345 0.99969497 0.66433525 0.16480035 0.99972767 0.41419531 0.41482642 0.99971006 0.41413470 0.16481443 0.00007976 0.16403127 0.41483681 0.00012667 0.74765204 0.74799247 0.07895062 0.74780678 0.49826487 0.07895891 0.49773913 0.74816558 0.07901581 0.99818030 0.49794738 0.07957955 0.49752589 0.99808962 0.07899328 0.24748680 0.24879741 0.07978681 0.24783157 0.99844957 0.07887590 0.99849608 0.24892732 0.07954578 0.49778597 0.49813819 0.07858339 0.24761451 0.74846024 0.07858217 0.24746811 0.49809912 0.07897022 0.99768227 0.74789660 0.07869903 0.74795328 0.24824141 0.07889555 0.74746442 0.99848214 0.07884353 0.49698589 0.24841175 0.07893330 0.99749178 0.99891884 0.07864536 0.32985522 0.33186212 0.15705763 0.08110930 0.58150328 0.15689438 0.08211043 0.33240384 0.15840806 0.83095205 0.58122993 0.15682343 0.58097269 0.08171582 0.15659701 0.58132180 0.83140857 0.15659933 0.33105546 0.08109820 0.15693793 0.83109408 0.83198505 0.15625153 0.58158160 0.58086169 0.15649209 0.58170241 0.33077809 0.15603143 0.33119735 0.58220607 0.15587390 0.83203041 0.33098227 0.15659679 0.33070144 0.83199255 0.15631935 0.08103677 0.08213213 0.15665508 0.08024543 0.83277376 0.15581445 0.83122745 0.08178558 0.15660369 0.41458354 0.41456175 0.23324416 0.41519098 0.16285693 0.23581915 0.16156037 0.41566931 0.23807588 0.66484793 0.16413241 0.23597147 0.16374135 0.66783354 0.23438745 0.91414271 0.91530655 0.23565099 0.91187793 0.66695066 0.23537691 0.66437531 0.91469386 0.23580173 0.16460440 0.16302084 0.23642147 0.91235179 0.41484681 0.23629907 0.91438356 0.16444462 0.23599510 0.66498263 0.41454053 0.23559838 0.41468687 0.91421608 0.23589944 0.41503574 0.66534345 0.23560268 0.16459066 0.91484924 0.23555360 0.66401601 0.66482852 0.23594429 0.51507732 0.36423512 0.31774180 0.42206033 0.52621005 0.31413709 0.25154415 0.45345839 0.32107041 0.09142802 0.55957142 0.31848639 0.41987115 0.44143725 0.32395465 0.15929357 0.45913402 0.31753508 0.56376217 0.44931016 0.40532753 0.30607019 0.57813407 0.41534028 0.43521357 0.44678755 0.41363426 position of ions in cartesian coordinates (Angst): 11.04829444 6.38588624 29.04720732 9.66367496 8.78398269 29.04467337 8.27890996 6.38633463 29.04431254 6.89158223 8.78694890 29.03881147 12.43562483 3.98396290 0.00471840 11.04939132 1.58552185 29.04613180 9.66454051 3.98335013 29.04259729 2.73514945 1.58599415 0.00693103 15.20530927 8.78764424 29.03928531 13.81902365 6.38536603 29.04926162 12.43469121 8.78479518 29.04262198 5.50508052 6.38611130 29.04354875 8.27898074 1.58233663 29.04449877 6.89171127 3.98297116 29.04398715 5.50511039 1.58247182 0.00231722 4.11822525 3.98307092 0.00368007 12.43560185 7.18187726 2.29370583 11.05296503 4.78410851 2.29394667 9.66580211 7.18353939 2.29559976 13.82707115 4.78106012 2.31197776 11.04887930 9.58319427 2.29494521 4.12305727 2.38883750 2.31799917 8.28253878 9.58665034 2.29153503 12.45014198 2.39008484 2.31099666 8.28030715 4.78289219 2.28303691 6.89432897 7.18636858 2.28300147 5.50484156 4.78251706 2.29427526 15.20713048 7.18095676 2.28639653 9.66859678 2.38349905 2.29210591 13.82209862 9.58696306 2.29059461 6.88709077 2.38513457 2.29320264 16.59654771 9.59115605 2.28483729 5.49673273 3.18638637 4.56290276 4.12278489 5.58332517 4.55815995 2.75301409 3.19158772 4.60213600 12.43470094 5.58070059 4.55609868 6.89417348 0.78459746 4.54952063 11.05392812 7.98280002 4.54958804 4.11994248 0.77866736 4.55942518 13.82632402 7.98833512 4.53948361 9.66791446 5.57716492 4.54647246 8.28292800 3.17597802 4.53308917 6.89938189 5.59007304 4.52851255 11.05942128 3.17793846 4.54951424 8.27856259 7.98840713 4.54145394 1.35374188 0.78859467 4.55120771 5.50611253 7.99590794 4.52678538 9.66910962 0.78526726 4.54971470 6.89454835 3.98042992 6.77630511 5.50596996 1.56367681 6.85111478 4.09544555 3.99106420 6.91667822 8.28096208 1.57592338 6.85554004 5.51748559 6.41222834 6.80952044 15.20896440 8.78834957 6.84622932 13.80710662 6.40375134 6.83826664 12.43642187 8.78246680 6.85060868 2.72865031 1.56525060 6.86861362 12.41483523 3.98316693 6.86505761 11.04926930 1.57892108 6.85622655 9.67058032 3.98022617 6.84470087 9.66550263 8.77787938 6.85344739 8.28975760 6.38831965 6.84482580 6.89622093 8.78395869 6.84339991 11.04732240 6.38337553 6.85475039 7.72972967 3.49721693 9.23116524 7.59635952 5.05242519 9.12643973 5.30256856 4.35389744 9.32786939 4.11560934 5.37274561 9.25279738 7.10215454 4.23847602 9.41166351 4.31125820 4.40839221 9.22515953 8.74110293 4.31406806 11.77574183 6.59822666 5.55097558 12.06663636 7.30191353 4.28984713 12.01707236 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4686 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4215321E+04 (-0.2537974E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.043035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010556 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166113 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400580.52414764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22755009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00241428 eigenvalues EBANDS = 2462.73811368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.32132996 eV energy without entropy = 4215.32374424 energy(sigma->0) = 4215.32213472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321371E+04 (-0.3925381E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.043035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010556 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166113 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400580.52414764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22755009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00240064 eigenvalues EBANDS = -1858.63265276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.04942284 eV energy without entropy = -106.04702220 energy(sigma->0) = -106.04862263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3214078E+03 (-0.3003460E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.043035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010556 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166113 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400580.52414764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22755009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205584 eigenvalues EBANDS = -2180.05493190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.45724549 eV energy without entropy = -427.46930134 energy(sigma->0) = -427.46126411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8477809E+01 (-0.8380509E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.043035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010556 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166113 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400580.52414764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22755009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01304321 eigenvalues EBANDS = -2188.53372866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.93505489 eV energy without entropy = -435.94809810 energy(sigma->0) = -435.93940263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2822114E+00 (-0.2814798E+00) number of electron 674.0000008 magnetization 69.8741615 augmentation part 188.3448176 magnetization 53.6304234 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.043035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99359E+01 rms(broyden)= 0.99355E+01 rms(prec ) = 0.10012E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166113 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400580.52414764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22755009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01306089 eigenvalues EBANDS = -2188.81595772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.21726627 eV energy without entropy = -436.23032716 energy(sigma->0) = -436.22161990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4752826E+02 (-0.1097923E+02) number of electron 674.0000009 magnetization 67.0450694 augmentation part 199.4274613 magnetization 50.7483563 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.793381 electrons x Angstroem Tr[quadrupol] -14391.008716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018415 eV added-field ion interaction 37.670501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71767E+01 rms(broyden)= 0.71760E+01 rms(prec ) = 0.76572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.30430262 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399718.62125621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72520552 PAW double counting = 52060.00186987 -50351.83644093 entropy T*S EENTRO = 0.02474886 eigenvalues EBANDS = -2955.67607888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68900586 eV energy without entropy = -388.71375473 energy(sigma->0) = -388.69725549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11241 total energy-change (2. order) :-0.3756046E+03 (-0.4018409E+02) number of electron 674.0000008 magnetization 65.4580378 augmentation part 182.4391089 magnetization 46.2754646 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.178716 electrons x Angstroem Tr[quadrupol] -14404.557234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.116876 eV added-field ion interaction -238.066290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14306E+02 rms(broyden)= 0.14305E+02 rms(prec ) = 0.19140E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6255 1.0897 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1114.46905067 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400601.43716066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33295348 PAW double counting = 56043.92262318 -54369.33082456 entropy T*S EENTRO = 0.00258071 eigenvalues EBANDS = -2130.64145547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -764.29358937 eV energy without entropy = -764.29617008 energy(sigma->0) = -764.29444960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.2654977E+03 (-0.1145435E+02) number of electron 674.0000008 magnetization 62.6946073 augmentation part 196.2383328 magnetization 50.0891512 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.609586 electrons x Angstroem Tr[quadrupol] -14407.533354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.199229 eV added-field ion interaction 92.761442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90996E+01 rms(broyden)= 0.90993E+01 rms(prec ) = 0.10381E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 1.4167 0.3371 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.21443023 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400305.95324210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36468497 PAW double counting = 58017.81774345 -56367.93331465 entropy T*S EENTRO = 0.01219045 eigenvalues EBANDS = -2467.70698014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.79584451 eV energy without entropy = -498.80803496 energy(sigma->0) = -498.79990799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.9279223E+02 (-0.6738618E+01) number of electron 674.0000009 magnetization 60.3900637 augmentation part 201.1894289 magnetization 47.9403270 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.020226 electrons x Angstroem Tr[quadrupol] -14385.100022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.839651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52666E+01 rms(broyden)= 0.52664E+01 rms(prec ) = 0.67762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.7050 0.6050 0.3922 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49185564 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399678.25314981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44936086 PAW double counting = 60709.72732184 -59089.04364011 entropy T*S EENTRO = 0.00014087 eigenvalues EBANDS = -2885.76414460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.00361204 eV energy without entropy = -406.00375290 energy(sigma->0) = -406.00365899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) : 0.6119357E+01 (-0.4343611E+01) number of electron 674.0000009 magnetization 58.7508252 augmentation part 200.1091022 magnetization 43.8208083 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.157106 electrons x Angstroem Tr[quadrupol] -14406.404935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.136129 eV added-field ion interaction -76.677403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46879E+01 rms(broyden)= 0.46874E+01 rms(prec ) = 0.66242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 1.8694 0.6821 0.3767 0.3767 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.83868418 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400226.93353534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93685812 PAW double counting = 61192.18249504 -59564.67500599 entropy T*S EENTRO = -0.02630908 eigenvalues EBANDS = -2260.59608486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.88425465 eV energy without entropy = -399.85794557 energy(sigma->0) = -399.87548496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.9143492E+01 (-0.2447381E+01) number of electron 674.0000009 magnetization 56.9404303 augmentation part 199.4775736 magnetization 41.4062937 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.509529 electrons x Angstroem Tr[quadrupol] -14419.745304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007595 eV added-field ion interaction -19.632165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46286E+01 rms(broyden)= 0.46284E+01 rms(prec ) = 0.59439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 2.1742 0.7497 0.4026 0.4026 0.1303 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.01245664 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400481.66587439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72732076 PAW double counting = 61663.63899072 -60037.48335112 entropy T*S EENTRO = 0.00119095 eigenvalues EBANDS = -2055.36013952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74076269 eV energy without entropy = -390.74195363 energy(sigma->0) = -390.74115967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.1500855E+02 (-0.8063666E+00) number of electron 674.0000009 magnetization 55.9983366 augmentation part 200.5020082 magnetization 40.2995435 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.255346 electrons x Angstroem Tr[quadrupol] -14410.935661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction 11.362195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28230E+01 rms(broyden)= 0.28220E+01 rms(prec ) = 0.35433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6359 2.0689 0.6441 0.6441 0.3615 0.3615 0.1291 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01250437 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400276.56378132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11329758 PAW double counting = 62440.50935297 -60823.97005426 entropy T*S EENTRO = 0.00145734 eigenvalues EBANDS = -2265.22362797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73220801 eV energy without entropy = -375.73366535 energy(sigma->0) = -375.73269379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.2067058E+00 (-0.2965445E+00) number of electron 674.0000009 magnetization 55.3880159 augmentation part 200.8793388 magnetization 39.4194781 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.441810 electrons x Angstroem Tr[quadrupol] -14406.401480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005711 eV added-field ion interaction 14.386572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23825E+01 rms(broyden)= 0.23825E+01 rms(prec ) = 0.30637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 2.0798 0.4468 0.4468 0.4568 0.4598 0.4598 0.1295 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.03307780 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400172.72084501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.26725636 PAW double counting = 62165.91440625 -60547.22906508 entropy T*S EENTRO = -0.00226456 eigenvalues EBANDS = -2373.17671119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.52550216 eV energy without entropy = -375.52323760 energy(sigma->0) = -375.52474730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) : 0.9683584E+00 (-0.1222845E+00) number of electron 674.0000009 magnetization 54.0515778 augmentation part 200.9256696 magnetization 38.2798886 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.453358 electrons x Angstroem Tr[quadrupol] -14403.585111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006013 eV added-field ion interaction 12.057301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15807E+01 rms(broyden)= 0.15807E+01 rms(prec ) = 0.18962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6130 2.1267 0.7252 0.7252 0.6244 0.3806 0.3806 0.1294 0.2284 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.70350498 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400119.33048934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.58926017 PAW double counting = 62160.87250343 -60542.13981098 entropy T*S EENTRO = -0.01376953 eigenvalues EBANDS = -2421.62698579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55714377 eV energy without entropy = -374.54337424 energy(sigma->0) = -374.55255393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.2873191E+01 (-0.1172975E+00) number of electron 674.0000009 magnetization 52.0811193 augmentation part 201.0417282 magnetization 36.1848704 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.503933 electrons x Angstroem Tr[quadrupol] -14398.857197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007429 eV added-field ion interaction 11.898798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12033E+01 rms(broyden)= 0.12032E+01 rms(prec ) = 0.13129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 2.0899 0.8911 0.8911 0.5383 0.5383 0.3630 0.3630 0.1294 0.2267 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54358543 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400027.62377294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56023103 PAW double counting = 62250.20107750 -60632.48498151 entropy T*S EENTRO = -0.00818993 eigenvalues EBANDS = -2512.00692740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.43033456 eV energy without entropy = -377.42214463 energy(sigma->0) = -377.42760458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.5670511E+01 (-0.1241508E+00) number of electron 674.0000009 magnetization 49.5983121 augmentation part 200.9765708 magnetization 34.4250555 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.597213 electrons x Angstroem Tr[quadrupol] -14397.494581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010434 eV added-field ion interaction 33.701835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14513E+01 rms(broyden)= 0.14512E+01 rms(prec ) = 0.17678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 1.8402 1.0919 1.0919 0.6954 0.6954 0.3554 0.3554 0.3320 0.1294 0.2338 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.34361681 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399998.78780942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53995321 PAW double counting = 62192.31013323 -60573.23353818 entropy T*S EENTRO = -0.01669698 eigenvalues EBANDS = -2566.64514772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10084577 eV energy without entropy = -383.08414879 energy(sigma->0) = -383.09528011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.3862059E+01 (-0.1532780E+00) number of electron 674.0000009 magnetization 47.3535818 augmentation part 200.6037290 magnetization 32.2603087 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.665816 electrons x Angstroem Tr[quadrupol] -14397.876922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012969 eV added-field ion interaction 27.640496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99977E+00 rms(broyden)= 0.99974E+00 rms(prec ) = 0.11653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.7687 1.7687 0.9294 0.6949 0.6949 0.5659 0.3531 0.3531 0.1294 0.2432 0.2208 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.27974361 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400032.39800444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15667565 PAW double counting = 62040.45903807 -60418.28890876 entropy T*S EENTRO = -0.00823126 eigenvalues EBANDS = -2531.55186059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.96290444 eV energy without entropy = -386.95467317 energy(sigma->0) = -386.96016068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.3838844E+01 (-0.8873298E-01) number of electron 674.0000009 magnetization 44.6082528 augmentation part 200.4471204 magnetization 30.0313694 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.728807 electrons x Angstroem Tr[quadrupol] -14398.691447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015539 eV added-field ion interaction 43.302431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72418E+00 rms(broyden)= 0.72416E+00 rms(prec ) = 0.80793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 1.9462 1.9462 0.9352 0.6733 0.6733 0.6843 0.3637 0.3637 0.3633 0.1294 0.2358 0.2253 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.93910813 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400042.57403547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37842301 PAW double counting = 62024.98999300 -60402.04117129 entropy T*S EENTRO = -0.00854531 eigenvalues EBANDS = -2538.87416331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.80174798 eV energy without entropy = -390.79320266 energy(sigma->0) = -390.79889954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.3716713E+01 (-0.7221103E-01) number of electron 674.0000009 magnetization 41.1747222 augmentation part 200.4600062 magnetization 27.3887594 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.798010 electrons x Angstroem Tr[quadrupol] -14398.325020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018631 eV added-field ion interaction 54.557093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70027E+00 rms(broyden)= 0.70026E+00 rms(prec ) = 0.80838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7120 2.1398 2.1398 0.9118 0.9118 0.7186 0.7186 0.6187 0.3615 0.3615 0.1294 0.3145 0.2362 0.2218 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.19067868 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400025.64041055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.79276212 PAW double counting = 62074.44558114 -60452.07573189 entropy T*S EENTRO = -0.01256826 eigenvalues EBANDS = -2567.60741534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51846083 eV energy without entropy = -394.50589256 energy(sigma->0) = -394.51427141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.3561704E+01 (-0.1111120E+00) number of electron 674.0000009 magnetization 37.5193949 augmentation part 200.4839911 magnetization 24.9312132 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.826510 electrons x Angstroem Tr[quadrupol] -14397.987514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019985 eV added-field ion interaction 56.505544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74075E+00 rms(broyden)= 0.74074E+00 rms(prec ) = 0.87175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.4147 2.2099 1.0899 1.0899 0.7117 0.7117 0.5713 0.3584 0.3584 0.4281 0.1294 0.3063 0.2333 0.2207 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.13777510 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400013.80694102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.45018502 PAW double counting = 62078.93771694 -60456.95135046 entropy T*S EENTRO = -0.01520705 eigenvalues EBANDS = -2582.22098652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.08016472 eV energy without entropy = -398.06495767 energy(sigma->0) = -398.07509570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11895 total energy-change (2. order) :-0.3121477E+01 (-0.1222382E+00) number of electron 674.0000009 magnetization 34.5684716 augmentation part 200.4258528 magnetization 23.3604005 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.807589 electrons x Angstroem Tr[quadrupol] -14398.214781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019080 eV added-field ion interaction 50.392838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68844E+00 rms(broyden)= 0.68843E+00 rms(prec ) = 0.80285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 2.8268 2.2643 1.2533 1.2533 0.6864 0.6864 0.6022 0.6022 0.3590 0.3590 0.1294 0.3377 0.1833 0.2206 0.2361 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.02597391 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400021.15519561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.32844170 PAW double counting = 62038.30448848 -60416.21813371 entropy T*S EENTRO = -0.01642186 eigenvalues EBANDS = -2569.85943752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.20164133 eV energy without entropy = -401.18521947 energy(sigma->0) = -401.19616737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.2631268E+01 (-0.7785858E-01) number of electron 674.0000009 magnetization 29.3260515 augmentation part 200.3074989 magnetization 19.2493931 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.725619 electrons x Angstroem Tr[quadrupol] -14398.715486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015404 eV added-field ion interaction 36.618063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65780E+00 rms(broyden)= 0.65779E+00 rms(prec ) = 0.77018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 3.9916 2.2978 1.3985 1.3985 0.6871 0.6871 0.6720 0.6720 0.3598 0.3598 0.4036 0.1294 0.2887 0.2372 0.1833 0.2210 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.25487577 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400038.75121755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.39103095 PAW double counting = 61974.05662059 -60351.56997788 entropy T*S EENTRO = -0.01654542 eigenvalues EBANDS = -2539.58633875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.83290901 eV energy without entropy = -403.81636359 energy(sigma->0) = -403.82739387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12699 total energy-change (2. order) :-0.3840761E+01 (-0.1679689E+00) number of electron 674.0000009 magnetization 26.3891735 augmentation part 200.1112909 magnetization 18.5139352 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.518842 electrons x Angstroem Tr[quadrupol] -14400.288877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007876 eV added-field ion interaction 21.539035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67607E+00 rms(broyden)= 0.67605E+00 rms(prec ) = 0.81572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 4.4513 2.3732 1.4261 1.4261 0.6896 0.6896 0.6672 0.6672 0.4692 0.3597 0.3597 0.1294 0.2817 0.2817 0.2275 0.2230 0.1837 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.18337623 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400074.43573621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49420581 PAW double counting = 61854.65456643 -60231.53465231 entropy T*S EENTRO = -0.02346972 eigenvalues EBANDS = -2490.40060353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.67367003 eV energy without entropy = -407.65020031 energy(sigma->0) = -407.66584679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.1718746E+01 (-0.4970667E-01) number of electron 674.0000009 magnetization 25.6499704 augmentation part 200.0229496 magnetization 19.1979369 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.364039 electrons x Angstroem Tr[quadrupol] -14401.685438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003877 eV added-field ion interaction 14.026444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68540E+00 rms(broyden)= 0.68539E+00 rms(prec ) = 0.83645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 4.4162 2.3448 1.4195 1.4195 0.6896 0.6896 0.6735 0.6735 0.4686 0.3597 0.3597 0.1294 0.2871 0.2871 0.2307 0.2220 0.1834 0.1876 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.67478362 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400098.50645102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13770793 PAW double counting = 61783.28817750 -60159.88795163 entropy T*S EENTRO = -0.02172254 eigenvalues EBANDS = -2459.46560299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39241585 eV energy without entropy = -409.37069331 energy(sigma->0) = -409.38517500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.2215569E+00 (-0.4990697E-02) number of electron 674.0000009 magnetization 24.9575655 augmentation part 200.0105418 magnetization 18.8432521 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.318385 electrons x Angstroem Tr[quadrupol] -14402.124714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002966 eV added-field ion interaction 11.317435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67056E+00 rms(broyden)= 0.67056E+00 rms(prec ) = 0.81822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7686 4.4121 2.3421 1.4187 1.4187 0.6900 0.6900 0.6742 0.6742 0.2495 0.4732 0.3597 0.3597 0.1294 0.2886 0.2886 0.2304 0.2221 0.1834 0.1882 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.96668555 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400105.54260504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96605875 PAW double counting = 61764.98392328 -60141.53629580 entropy T*S EENTRO = -0.02106593 eigenvalues EBANDS = -2449.81931685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61397275 eV energy without entropy = -409.59290683 energy(sigma->0) = -409.60695078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.2344318E+00 (-0.3245598E-02) number of electron 674.0000009 magnetization 24.4804990 augmentation part 199.9953277 magnetization 18.7124140 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.325710 electrons x Angstroem Tr[quadrupol] -14403.311489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003104 eV added-field ion interaction 25.183030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63467E+00 rms(broyden)= 0.63467E+00 rms(prec ) = 0.75733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 4.4028 2.3361 1.4169 1.4169 0.7021 0.6913 0.6913 0.6702 0.6702 0.4791 0.3598 0.3598 0.1294 0.2614 0.2614 0.2830 0.2830 0.2308 0.2219 0.1834 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.83214280 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400112.23507511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72067167 PAW double counting = 61749.59098008 -60126.12199404 entropy T*S EENTRO = -0.02135017 eigenvalues EBANDS = -2457.00242301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84840451 eV energy without entropy = -409.82705434 energy(sigma->0) = -409.84128779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10487 total energy-change (2. order) :-0.3232880E+00 (-0.1174349E-02) number of electron 674.0000009 magnetization 25.6844316 augmentation part 199.9903621 magnetization 20.1592064 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.326530 electrons x Angstroem Tr[quadrupol] -14403.886705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003119 eV added-field ion interaction 32.066105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62804E+00 rms(broyden)= 0.62803E+00 rms(prec ) = 0.74462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 4.4799 2.1679 2.3161 1.4100 1.4100 0.7135 0.7135 0.6552 0.6552 0.6299 0.6299 0.3598 0.3598 0.4043 0.1294 0.2946 0.2598 0.2326 0.2214 0.1832 0.1901 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.71520235 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400115.49490561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40390208 PAW double counting = 61739.71381917 -60116.23603724 entropy T*S EENTRO = -0.02105379 eigenvalues EBANDS = -2460.64126272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17169247 eV energy without entropy = -410.15063869 energy(sigma->0) = -410.16467454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) : 0.2948798E+00 (-0.2917922E-02) number of electron 674.0000009 magnetization 29.2702430 augmentation part 199.9918010 magnetization 23.0725064 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.422423 electrons x Angstroem Tr[quadrupol] -14404.008958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005220 eV added-field ion interaction 46.524493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52299E+00 rms(broyden)= 0.52299E+00 rms(prec ) = 0.57336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 4.4704 4.5272 2.3017 1.3849 1.3849 0.7108 0.7108 0.7812 0.7812 0.7023 0.7023 0.3597 0.3597 0.4002 0.1294 0.3173 0.3042 0.2469 0.2338 0.2215 0.1834 0.1854 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.17148924 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400113.42140513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61248322 PAW double counting = 61758.50043656 -60135.02768172 entropy T*S EENTRO = -0.02703149 eigenvalues EBANDS = -2477.07374660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87681264 eV energy without entropy = -409.84978115 energy(sigma->0) = -409.86780214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14391 total energy-change (2. order) : 0.2334377E+00 (-0.1824382E-01) number of electron 674.0000009 magnetization 33.0077014 augmentation part 200.0117380 magnetization 24.7514263 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.515519 electrons x Angstroem Tr[quadrupol] -14402.369888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007775 eV added-field ion interaction 36.782334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43580E+00 rms(broyden)= 0.43579E+00 rms(prec ) = 0.45464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 7.0574 5.0594 2.3511 1.3964 1.3964 0.8701 0.8701 0.7041 0.7041 0.7408 0.7408 0.5473 0.3597 0.3597 0.3673 0.3673 0.1294 0.2947 0.2495 0.2328 0.2216 0.1834 0.1857 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.42677539 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400101.30093080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95462832 PAW double counting = 61790.64739912 -60167.08375456 entropy T*S EENTRO = -0.01631009 eigenvalues EBANDS = -2479.65982562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64337496 eV energy without entropy = -409.62706487 energy(sigma->0) = -409.63793826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14687 total energy-change (2. order) :-0.1224181E+00 (-0.1537411E-01) number of electron 674.0000009 magnetization 33.7409639 augmentation part 200.0084939 magnetization 24.1180441 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.556423 electrons x Angstroem Tr[quadrupol] -14400.482186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009058 eV added-field ion interaction 29.739816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56214E+00 rms(broyden)= 0.56213E+00 rms(prec ) = 0.60433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 6.8201 5.0787 2.3456 1.3963 1.3963 0.8623 0.8623 0.7046 0.7046 0.7428 0.7428 0.5471 0.3597 0.3597 0.3657 0.3657 0.1294 0.2947 0.2494 0.2328 0.2216 0.1834 0.1857 0.1702 0.0334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.38297457 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400083.55261180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27580632 PAW double counting = 61816.09050199 -60192.45100566 entropy T*S EENTRO = -0.01049902 eigenvalues EBANDS = -2490.88960276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76579308 eV energy without entropy = -409.75529406 energy(sigma->0) = -409.76229341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) : 0.2585364E+00 (-0.5515078E-03) number of electron 674.0000009 magnetization 21.6842077 augmentation part 200.0095114 magnetization 11.8695302 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.561394 electrons x Angstroem Tr[quadrupol] -14399.954881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009220 eV added-field ion interaction 24.980531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58377E+00 rms(broyden)= 0.58377E+00 rms(prec ) = 0.62721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 7.7951 2.1367 2.1367 2.2539 1.4710 1.4710 0.7049 0.7049 0.8084 0.8084 0.7817 0.7817 0.6780 0.3597 0.3597 0.3815 0.3815 0.1294 0.2972 0.2559 0.2217 0.2322 0.2421 0.1834 0.1855 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.62352742 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400079.58083531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58477581 PAW double counting = 61823.45456988 -60199.81168492 entropy T*S EENTRO = -0.01139029 eigenvalues EBANDS = -2490.15486252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50725665 eV energy without entropy = -409.49586636 energy(sigma->0) = -409.50345989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17451 total energy-change (2. order) :-0.2948517E+01 (-0.1430721E+00) number of electron 674.0000009 magnetization 16.3901175 augmentation part 199.9369417 magnetization 11.3879443 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.040203 electrons x Angstroem Tr[quadrupol] -14405.149441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.069224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71409E+00 rms(broyden)= 0.71407E+00 rms(prec ) = 0.82332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 9.4118 2.5063 2.5063 2.2465 1.5096 1.5096 0.8975 0.8975 0.7028 0.7028 0.7220 0.7220 0.6566 0.4574 0.3597 0.3597 0.3807 0.1294 0.3020 0.2827 0.2462 0.2324 0.2219 0.2176 0.1834 0.1856 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72139359 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400156.25329573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71148205 PAW double counting = 61679.56785608 -60055.87981177 entropy T*S EENTRO = -0.01865531 eigenvalues EBANDS = -2389.69338556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45577337 eV energy without entropy = -412.43711806 energy(sigma->0) = -412.44955493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16536 total energy-change (2. order) :-0.7376653E+00 (-0.3545520E-01) number of electron 674.0000009 magnetization 6.5830722 augmentation part 199.8799375 magnetization 3.6689529 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122082 electrons x Angstroem Tr[quadrupol] -14408.268179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -8.346333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59618E+00 rms(broyden)= 0.59616E+00 rms(prec ) = 0.61843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 12.6110 2.8112 2.8112 2.2257 1.5777 1.5777 0.9694 0.9694 0.7021 0.7021 0.6868 0.6868 0.6288 0.6288 0.3597 0.3597 0.3731 0.3447 0.1294 0.2976 0.2659 0.2484 0.2329 0.2216 0.1834 0.1856 0.1698 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30544742 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400204.62064177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92818156 PAW double counting = 61624.33970124 -60000.66743410 entropy T*S EENTRO = -0.00485515 eigenvalues EBANDS = -2331.86248114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19343866 eV energy without entropy = -413.18858351 energy(sigma->0) = -413.19182028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16961 total energy-change (2. order) :-0.2302654E+01 (-0.5263403E-01) number of electron 674.0000009 magnetization 2.8833173 augmentation part 199.8135791 magnetization 1.8282992 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.439860 electrons x Angstroem Tr[quadrupol] -14413.340266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005660 eV added-field ion interaction -36.633550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48834E+00 rms(broyden)= 0.48830E+00 rms(prec ) = 0.59117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 14.0407 2.7392 2.7392 2.2088 1.6084 1.6084 0.9201 0.9201 0.7036 0.7036 0.7250 0.7250 0.6107 0.6107 0.3596 0.3596 0.3924 0.3268 0.3268 0.1294 0.2907 0.2570 0.2218 0.2320 0.2415 0.1834 0.1854 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.01300630 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400288.01937516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83479439 PAW double counting = 61551.88751996 -59928.15804588 entropy T*S EENTRO = 0.01071472 eigenvalues EBANDS = -2220.45334982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49609221 eV energy without entropy = -415.50680693 energy(sigma->0) = -415.49966378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14719 total energy-change (2. order) :-0.5414896E-01 (-0.8090638E-02) number of electron 674.0000009 magnetization 3.5433426 augmentation part 199.7648977 magnetization 3.1220323 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.662806 electrons x Angstroem Tr[quadrupol] -14415.471834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012852 eV added-field ion interaction -35.425836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41182E+00 rms(broyden)= 0.41172E+00 rms(prec ) = 0.47076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 14.1547 2.7421 2.7421 2.2189 1.6013 1.6013 0.9214 0.9214 0.7054 0.7054 0.7317 0.7317 0.6956 0.4335 0.4335 0.4859 0.3597 0.3597 0.3958 0.1294 0.3227 0.2999 0.2502 0.2502 0.2325 0.2217 0.1834 0.1856 0.1702 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.21352793 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400305.04255085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69698435 PAW double counting = 61531.93759461 -59908.35473865 entropy T*S EENTRO = 0.00603076 eigenvalues EBANDS = -2204.39573257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55024117 eV energy without entropy = -415.55627192 energy(sigma->0) = -415.55225142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11660 total energy-change (2. order) :-0.1633322E+00 (-0.1690470E-02) number of electron 674.0000009 magnetization 3.6332721 augmentation part 199.8753415 magnetization 3.1875441 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.627873 electrons x Angstroem Tr[quadrupol] -14415.052643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011533 eV added-field ion interaction -24.191972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34854E+00 rms(broyden)= 0.34850E+00 rms(prec ) = 0.39183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 16.0670 2.7100 2.7100 1.9314 1.7140 1.7140 1.1657 1.1657 0.7027 0.7027 0.8229 0.8229 0.5949 0.5949 0.6076 0.6076 0.3597 0.3597 0.3701 0.3701 0.1294 0.2972 0.2737 0.2475 0.2338 0.2218 0.2285 0.1834 0.1855 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.44871127 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400283.19231712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45313214 PAW double counting = 61539.91122655 -59916.45253884 entropy T*S EENTRO = 0.00680045 eigenvalues EBANDS = -2237.27723109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71357337 eV energy without entropy = -415.72037382 energy(sigma->0) = -415.71584018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13122 total energy-change (2. order) :-0.3631502E+00 (-0.3699702E-02) number of electron 674.0000009 magnetization 2.7407931 augmentation part 199.9423498 magnetization 2.3356828 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.599844 electrons x Angstroem Tr[quadrupol] -14414.684214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010527 eV added-field ion interaction -17.742876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30744E+00 rms(broyden)= 0.30743E+00 rms(prec ) = 0.34635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 17.7776 2.6336 2.6336 2.0341 2.0341 1.4372 1.2929 1.2929 0.9058 0.9058 0.7015 0.7015 0.6087 0.6087 0.6062 0.6062 0.3597 0.3597 0.3770 0.3770 0.1294 0.2992 0.2881 0.2533 0.2452 0.2323 0.2217 0.1834 0.1856 0.1919 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.89881412 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400262.04385352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92316504 PAW double counting = 61602.37073163 -59979.61847755 entropy T*S EENTRO = 0.00395344 eigenvalues EBANDS = -2263.99969999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07672356 eV energy without entropy = -416.08067700 energy(sigma->0) = -416.07804137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) :-0.2647970E+00 (-0.2957830E-02) number of electron 674.0000009 magnetization 1.9592149 augmentation part 199.9751666 magnetization 1.7498937 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.597754 electrons x Angstroem Tr[quadrupol] -14414.218517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010453 eV added-field ion interaction -35.515858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21525E+00 rms(broyden)= 0.21525E+00 rms(prec ) = 0.25810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 19.2202 2.5752 2.5752 2.2857 2.2857 1.4016 1.4016 1.3213 0.9539 0.9539 0.7014 0.7014 0.6362 0.6362 0.6090 0.5564 0.5564 0.3597 0.3597 0.3770 0.3770 0.1294 0.2954 0.2954 0.2217 0.2323 0.2501 0.2435 0.1834 0.1855 0.1713 0.1695 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.12590495 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400256.27437671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46633065 PAW double counting = 61658.24496320 -60036.16412505 entropy T*S EENTRO = 0.00433095 eigenvalues EBANDS = -2251.13319186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34152058 eV energy without entropy = -416.34585153 energy(sigma->0) = -416.34296423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.2941602E+00 (-0.1854729E-02) number of electron 674.0000009 magnetization 1.1494638 augmentation part 200.0224313 magnetization 1.0718567 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.603625 electrons x Angstroem Tr[quadrupol] -14414.417349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010660 eV added-field ion interaction -25.058695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18326E+00 rms(broyden)= 0.18326E+00 rms(prec ) = 0.22356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 20.8403 2.4677 2.4677 2.3970 2.3970 1.4212 1.4212 1.3839 1.0413 1.0413 0.7024 0.7024 0.6112 0.6112 0.6362 0.6077 0.6077 0.3597 0.3597 0.4085 0.3714 0.3714 0.1294 0.3011 0.2895 0.2217 0.2323 0.2511 0.2441 0.1834 0.1855 0.1708 0.1702 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.58286247 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400238.78645948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00263318 PAW double counting = 61665.67990131 -60043.85231426 entropy T*S EENTRO = 0.00287024 eigenvalues EBANDS = -2278.65381747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63568074 eV energy without entropy = -416.63855098 energy(sigma->0) = -416.63663749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.1450503E+00 (-0.1166394E-02) number of electron 674.0000009 magnetization 0.8382086 augmentation part 200.0610137 magnetization 0.9121310 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.589666 electrons x Angstroem Tr[quadrupol] -14414.336116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010172 eV added-field ion interaction -19.201162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18460E+00 rms(broyden)= 0.18459E+00 rms(prec ) = 0.22955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 21.6451 2.4401 2.4401 2.4509 2.4509 1.5512 1.3812 1.3812 1.1150 1.1150 0.7030 0.7030 0.7181 0.7181 0.5757 0.5757 0.5670 0.5670 0.3597 0.3597 0.3800 0.3800 0.1294 0.3095 0.2917 0.2765 0.2506 0.2217 0.2321 0.2407 0.1834 0.1855 0.1704 0.1704 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.44088228 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400223.49436926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74702850 PAW double counting = 61650.75904851 -60028.95557507 entropy T*S EENTRO = 0.00272172 eigenvalues EBANDS = -2299.66911101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78073106 eV energy without entropy = -416.78345278 energy(sigma->0) = -416.78163830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) :-0.2158410E-01 (-0.8303735E-03) number of electron 674.0000009 magnetization 0.9125160 augmentation part 200.0819736 magnetization 1.0258356 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.553305 electrons x Angstroem Tr[quadrupol] -14413.191781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008956 eV added-field ion interaction -29.573159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15867E+00 rms(broyden)= 0.15867E+00 rms(prec ) = 0.19559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 21.7388 2.4501 2.4501 2.5099 2.5099 1.6819 1.3723 1.3723 1.1130 1.1130 0.7029 0.7029 0.7859 0.7859 0.5856 0.5856 0.5783 0.5783 0.3597 0.3597 0.4065 0.3641 0.3641 0.1294 0.2960 0.2960 0.2217 0.2322 0.2497 0.2497 0.2408 0.1834 0.1855 0.1704 0.1704 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.07010077 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400204.65109557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62585535 PAW double counting = 61646.90700896 -60025.12371058 entropy T*S EENTRO = 0.00271418 eigenvalues EBANDS = -2308.02183154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80231516 eV energy without entropy = -416.80502934 energy(sigma->0) = -416.80321989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.1086139E+00 (-0.6128333E-03) number of electron 674.0000009 magnetization 1.0521360 augmentation part 200.0953175 magnetization 1.1313316 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.507244 electrons x Angstroem Tr[quadrupol] -14412.790035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007527 eV added-field ion interaction -19.544139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13312E+00 rms(broyden)= 0.13312E+00 rms(prec ) = 0.16279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 21.7416 2.4589 2.4589 2.5842 2.5842 1.8558 1.3842 1.3842 1.0938 1.0938 0.8937 0.8937 0.7021 0.7021 0.6008 0.6008 0.5949 0.5949 0.4643 0.3597 0.3597 0.3778 0.3778 0.1294 0.3118 0.2973 0.2790 0.2505 0.2432 0.2323 0.2217 0.1834 0.1855 0.2054 0.1704 0.1704 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.10055018 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400185.36970478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44296886 PAW double counting = 61650.52420510 -60028.75849742 entropy T*S EENTRO = 0.00210466 eigenvalues EBANDS = -2337.24119891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91092904 eV energy without entropy = -416.91303370 energy(sigma->0) = -416.91163059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.1078572E+00 (-0.5947497E-03) number of electron 674.0000009 magnetization 1.4013242 augmentation part 200.1076411 magnetization 1.4287245 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.444383 electrons x Angstroem Tr[quadrupol] -14412.011176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005777 eV added-field ion interaction -14.470358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12809E+00 rms(broyden)= 0.12809E+00 rms(prec ) = 0.16075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 21.7555 2.4647 2.4647 2.5351 2.5351 2.4990 1.4276 1.4276 1.0889 1.0889 0.9808 0.9808 0.7019 0.7019 0.5994 0.5994 0.5985 0.5985 0.5168 0.3597 0.3597 0.4325 0.3585 0.3585 0.1294 0.2982 0.2982 0.2595 0.2510 0.2217 0.2321 0.2401 0.1834 0.1855 0.1666 0.1704 0.1704 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17608155 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400164.28270763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27195227 PAW double counting = 61654.46998621 -60032.70294966 entropy T*S EENTRO = 0.00212691 eigenvalues EBANDS = -2363.34191915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01878623 eV energy without entropy = -417.02091314 energy(sigma->0) = -417.01949520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12376 total energy-change (2. order) :-0.1055884E+00 (-0.1328125E-02) number of electron 674.0000009 magnetization 1.3107384 augmentation part 200.1325362 magnetization 1.2192738 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.337699 electrons x Angstroem Tr[quadrupol] -14410.226325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003336 eV added-field ion interaction -14.019143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10981E+00 rms(broyden)= 0.10980E+00 rms(prec ) = 0.14150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 21.9980 2.4645 2.4645 2.8699 2.5534 2.5534 1.4678 1.4678 1.0996 1.0996 0.9998 0.9998 0.7021 0.7021 0.5980 0.5980 0.6205 0.6205 0.5656 0.5656 0.3597 0.3597 0.3728 0.3728 0.1294 0.3325 0.2973 0.2892 0.2514 0.2514 0.2217 0.2322 0.2398 0.1834 0.1855 0.1705 0.1705 0.1670 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.62973735 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400125.42706281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05939721 PAW double counting = 61660.03849726 -60038.26342197 entropy T*S EENTRO = 0.00171578 eigenvalues EBANDS = -2402.55188074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12437465 eV energy without entropy = -417.12609043 energy(sigma->0) = -417.12494658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.1074824E+00 (-0.7694416E-03) number of electron 674.0000009 magnetization 1.0815530 augmentation part 200.1590366 magnetization 0.9539700 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.262902 electrons x Angstroem Tr[quadrupol] -14409.030400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction -10.129647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87636E-01 rms(broyden)= 0.87634E-01 rms(prec ) = 0.11236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 22.1490 2.9306 2.7697 2.7697 2.4675 2.4675 1.4268 1.4268 1.0979 1.0979 1.1146 1.1146 0.7022 0.7022 0.7316 0.7316 0.6008 0.6008 0.5982 0.5982 0.3597 0.3597 0.4118 0.3822 0.3822 0.1294 0.3167 0.2981 0.2887 0.2217 0.2491 0.2491 0.2321 0.2398 0.1834 0.1855 0.1705 0.1705 0.1668 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.52054801 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400096.44380916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86198118 PAW double counting = 61662.82325955 -60041.08615036 entropy T*S EENTRO = 0.00193009 eigenvalues EBANDS = -2435.29825966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23185707 eV energy without entropy = -417.23378717 energy(sigma->0) = -417.23250044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.1589091E+00 (-0.9278485E-03) number of electron 674.0000009 magnetization 0.7569750 augmentation part 200.1855145 magnetization 0.6126327 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.173169 electrons x Angstroem Tr[quadrupol] -14407.641459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000877 eV added-field ion interaction -4.088856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58971E-01 rms(broyden)= 0.58967E-01 rms(prec ) = 0.71704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 22.2621 4.6813 2.4808 2.4808 2.4014 2.4014 1.4168 1.4168 1.3191 1.3191 0.9817 0.9817 0.7021 0.7021 0.8192 0.8192 0.5974 0.5974 0.6339 0.6339 0.4917 0.3597 0.3597 0.3837 0.3837 0.1294 0.3313 0.3114 0.2976 0.2867 0.2217 0.2485 0.2485 0.2322 0.2392 0.1834 0.1855 0.1705 0.1705 0.1669 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56248358 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400062.82011066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60884056 PAW double counting = 61673.56185868 -60051.91566733 entropy T*S EENTRO = 0.00146063 eigenvalues EBANDS = -2474.77827491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39076617 eV energy without entropy = -417.39222680 energy(sigma->0) = -417.39125305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.8664919E-01 (-0.6400498E-03) number of electron 674.0000009 magnetization 0.4205085 augmentation part 200.2002112 magnetization 0.3086305 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.101386 electrons x Angstroem Tr[quadrupol] -14406.247045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -2.091425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44776E-01 rms(broyden)= 0.44773E-01 rms(prec ) = 0.47986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 22.5229 5.2018 2.4912 2.4912 2.2829 2.2829 1.6068 1.4914 1.3525 1.3525 0.9057 0.9057 0.7021 0.7021 0.8180 0.8180 0.6867 0.6867 0.5980 0.5980 0.5100 0.5100 0.3597 0.3597 0.3794 0.3794 0.3486 0.1294 0.2953 0.2928 0.2810 0.2217 0.2321 0.2486 0.2486 0.2393 0.1834 0.1855 0.1705 0.1705 0.1669 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56049087 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400032.55735532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45210013 PAW double counting = 61688.06844966 -60066.50741801 entropy T*S EENTRO = 0.00092370 eigenvalues EBANDS = -2506.88324966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47741535 eV energy without entropy = -417.47833905 energy(sigma->0) = -417.47772325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.2840447E-01 (-0.1352855E-03) number of electron 674.0000009 magnetization -0.0179252 augmentation part 200.2050468 magnetization -0.0602788 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.087373 electrons x Angstroem Tr[quadrupol] -14405.854601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -1.802348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41199E-01 rms(broyden)= 0.41198E-01 rms(prec ) = 0.43863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 22.8853 5.6627 2.4975 2.4975 2.2938 2.2938 1.4108 1.4108 1.5044 1.5044 1.4399 0.9807 0.9807 0.7021 0.7021 0.7767 0.7767 0.6019 0.6019 0.6502 0.5941 0.5941 0.3597 0.3597 0.4014 0.3701 0.3701 0.1294 0.3176 0.3012 0.2900 0.2719 0.2217 0.2321 0.2482 0.2482 0.2393 0.1834 0.1855 0.1705 0.1705 0.1669 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84964505 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400023.86482176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40106514 PAW double counting = 61691.43793586 -60069.90929413 entropy T*S EENTRO = 0.00081733 eigenvalues EBANDS = -2515.80981059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50581983 eV energy without entropy = -417.50663715 energy(sigma->0) = -417.50609227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.5484906E-01 (-0.2081692E-03) number of electron 674.0000009 magnetization 0.1171347 augmentation part 200.2095097 magnetization 0.1787909 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.083415 electrons x Angstroem Tr[quadrupol] -14405.463062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -1.969578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37491E-01 rms(broyden)= 0.37491E-01 rms(prec ) = 0.39759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 22.6055 7.0334 2.4896 2.4896 2.2994 2.2994 1.6685 1.6685 1.4897 1.4897 1.5783 1.0257 1.0257 0.7021 0.7021 0.8403 0.8403 0.5995 0.5995 0.6255 0.6255 0.5971 0.5300 0.3597 0.3597 0.3779 0.3779 0.3722 0.1294 0.3151 0.2987 0.2898 0.2668 0.2217 0.2321 0.2481 0.2481 0.2392 0.1834 0.1855 0.1705 0.1705 0.1669 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.68243492 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400016.13035548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32771999 PAW double counting = 61691.47076891 -60069.97323396 entropy T*S EENTRO = 0.00104564 eigenvalues EBANDS = -2523.32769219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56066889 eV energy without entropy = -417.56171453 energy(sigma->0) = -417.56101744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11791 total energy-change (2. order) :-0.7130215E-01 (-0.3645231E-03) number of electron 674.0000009 magnetization 0.0035145 augmentation part 200.2090974 magnetization 0.0353368 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.050122 electrons x Angstroem Tr[quadrupol] -14404.558692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -1.183486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30157E-01 rms(broyden)= 0.30156E-01 rms(prec ) = 0.31716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 22.8764 4.6900 2.9601 2.4345 2.4345 2.1952 1.5070 1.2034 1.2034 0.9852 0.9852 1.0377 0.8487 0.8487 0.5912 0.5912 0.6712 0.5652 0.5652 0.5348 0.1254 0.3814 0.3657 0.3572 0.3572 0.3343 0.1670 0.1670 0.1687 0.1726 0.1835 0.1862 0.2916 0.2916 0.2935 0.2249 0.2650 0.2355 0.2473 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46865674 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400000.11421916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24945313 PAW double counting = 61698.42507095 -60076.96022575 entropy T*S EENTRO = 0.00091016 eigenvalues EBANDS = -2540.09026039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63197103 eV energy without entropy = -417.63288120 energy(sigma->0) = -417.63227442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) :-0.2418232E-02 (-0.4151671E-03) number of electron 674.0000009 magnetization 0.1792235 augmentation part 200.1912062 magnetization 0.2431321 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.095547 electrons x Angstroem Tr[quadrupol] -14404.996739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -2.826205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23524E-01 rms(broyden)= 0.23521E-01 rms(prec ) = 0.27344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 22.6585 6.7638 2.9521 2.4122 2.4122 2.0511 1.4626 1.3149 1.3149 1.1631 1.1631 0.9836 0.9836 0.5869 0.5869 0.7294 0.6587 0.6587 0.5489 0.5489 0.4989 0.1363 0.3577 0.3577 0.3619 0.3584 0.1669 0.1669 0.1686 0.1726 0.1863 0.1837 0.2248 0.2899 0.2899 0.2969 0.2877 0.2358 0.2613 0.2484 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82574445 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400014.22116972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31157280 PAW double counting = 61689.70070430 -60068.17381262 entropy T*S EENTRO = 0.00134086 eigenvalues EBANDS = -2524.46741262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63438927 eV energy without entropy = -417.63573013 energy(sigma->0) = -417.63483622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.4395661E-01 (-0.2221250E-03) number of electron 674.0000009 magnetization 0.1412708 augmentation part 200.1871409 magnetization 0.1455422 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.073980 electrons x Angstroem Tr[quadrupol] -14404.494915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -2.408983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17420E-01 rms(broyden)= 0.17419E-01 rms(prec ) = 0.20246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 22.6208 8.2483 2.9415 2.4111 2.4111 1.9448 1.5147 1.5147 1.3738 1.2638 1.2638 0.9818 0.9818 0.5922 0.5922 0.6596 0.6596 0.7123 0.5565 0.5565 0.5295 0.3987 0.3723 0.3610 0.3610 0.1523 0.1665 0.1665 0.1685 0.1737 0.1833 0.1866 0.3216 0.2971 0.2971 0.2877 0.2669 0.2243 0.2321 0.2511 0.2488 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24307347 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400005.91209420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27354149 PAW double counting = 61691.49752339 -60069.95316800 entropy T*S EENTRO = 0.00110027 eigenvalues EBANDS = -2533.21696558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67834587 eV energy without entropy = -417.67944614 energy(sigma->0) = -417.67871263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11171 total energy-change (2. order) :-0.5147243E-01 (-0.1407698E-03) number of electron 674.0000009 magnetization 0.0302833 augmentation part 200.1859852 magnetization 0.0248887 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.068782 electrons x Angstroem Tr[quadrupol] -14404.192423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.239742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11418E-01 rms(broyden)= 0.11417E-01 rms(prec ) = 0.12306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 22.7174 9.2704 2.9471 2.4030 2.4030 1.7985 1.7985 1.6684 1.3418 1.3418 1.2680 0.9931 0.9931 0.7317 0.7317 0.5932 0.5932 0.7124 0.6583 0.5217 0.5217 0.5258 0.3768 0.3616 0.3616 0.3329 0.3242 0.1699 0.1699 0.1658 0.1684 0.1788 0.1788 0.1873 0.2967 0.2879 0.2691 0.2691 0.2216 0.2287 0.2484 0.2484 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41233665 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400000.12278689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21902974 PAW double counting = 61690.55129887 -60068.98958077 entropy T*S EENTRO = 0.00102064 eigenvalues EBANDS = -2539.18977982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72981831 eV energy without entropy = -417.73083894 energy(sigma->0) = -417.73015852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.4708543E-01 (-0.6740276E-04) number of electron 674.0000009 magnetization 0.0431151 augmentation part 200.1882655 magnetization 0.0493982 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071193 electrons x Angstroem Tr[quadrupol] -14404.067118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -2.530667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10560E-01 rms(broyden)= 0.10560E-01 rms(prec ) = 0.13029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 22.5580 10.1968 2.9388 2.4099 2.4099 2.0490 2.0490 1.6632 1.2479 1.2479 1.0025 1.0025 1.0677 1.0677 0.5985 0.5985 0.7278 0.7278 0.6894 0.5463 0.5463 0.5070 0.5070 0.3741 0.3547 0.3547 0.3436 0.1629 0.1629 0.1650 0.1685 0.1732 0.1831 0.1864 0.3175 0.2910 0.2910 0.2890 0.2676 0.2246 0.2328 0.2482 0.2482 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12140156 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399997.73896210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16922596 PAW double counting = 61689.03919886 -60067.47041046 entropy T*S EENTRO = 0.00094671 eigenvalues EBANDS = -2541.28694754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77690374 eV energy without entropy = -417.77785045 energy(sigma->0) = -417.77721931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.3774674E-01 (-0.4443757E-04) number of electron 674.0000009 magnetization 0.0424084 augmentation part 200.1883844 magnetization 0.0399931 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.070356 electrons x Angstroem Tr[quadrupol] -14403.859724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -4.809975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67126E-02 rms(broyden)= 0.67124E-02 rms(prec ) = 0.82017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 19.4863 8.8115 2.3727 2.3727 2.3279 2.3279 2.0858 1.3446 1.1803 1.1803 1.0396 0.8302 0.8302 0.8334 0.8334 0.4924 0.4924 0.5903 0.5903 0.5992 0.4929 0.0929 0.3820 0.3569 0.3569 0.1667 0.1675 0.1695 0.1730 0.1861 0.2072 0.3185 0.3043 0.2933 0.2822 0.2686 0.2406 0.2472 0.2472 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84209645 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399996.90429814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13401404 PAW double counting = 61688.99742558 -60067.42598197 entropy T*S EENTRO = 0.00100140 eigenvalues EBANDS = -2539.84755113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81465048 eV energy without entropy = -417.81565188 energy(sigma->0) = -417.81498428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.2659053E-01 (-0.2546031E-04) number of electron 674.0000009 magnetization 0.0040148 augmentation part 200.1879353 magnetization -0.0011378 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.079360 electrons x Angstroem Tr[quadrupol] -14403.779023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -6.609471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91381E-02 rms(broyden)= 0.91378E-02 rms(prec ) = 0.12867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 19.7946 9.0775 2.3457 2.3457 2.3942 2.3942 2.0644 1.3656 1.1887 1.1887 1.0652 0.8365 0.8365 0.9209 0.9209 0.4952 0.4952 0.6184 0.5577 0.5449 0.5449 0.0915 0.4400 0.3697 0.3697 0.3397 0.1735 0.1667 0.1675 0.1695 0.1858 0.2057 0.3149 0.2936 0.2884 0.2840 0.2686 0.2375 0.2466 0.2466 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04256111 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399997.45237206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11231890 PAW double counting = 61689.69475118 -60068.12967755 entropy T*S EENTRO = 0.00100586 eigenvalues EBANDS = -2537.49847172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84124100 eV energy without entropy = -417.84224686 energy(sigma->0) = -417.84157629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8999 total energy-change (2. order) :-0.1166870E-01 (-0.8328107E-05) number of electron 674.0000009 magnetization -0.0271388 augmentation part 200.1879528 magnetization -0.0259946 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.085116 electrons x Angstroem Tr[quadrupol] -14403.763334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -7.596763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83197E-02 rms(broyden)= 0.83196E-02 rms(prec ) = 0.12297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 20.2164 9.1552 2.3168 2.3168 2.4063 2.4063 2.1282 1.5486 1.1795 1.1795 1.1855 1.0531 0.8201 0.8201 0.8851 0.6814 0.6042 0.5793 0.5793 0.4899 0.4899 0.4839 0.0915 0.3847 0.3631 0.3631 0.1735 0.1666 0.1675 0.1695 0.1859 0.2058 0.3246 0.3104 0.2934 0.2822 0.2664 0.2684 0.2389 0.2464 0.2464 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05524189 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399998.05948080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10209255 PAW double counting = 61689.97646659 -60068.41634690 entropy T*S EENTRO = 0.00098074 eigenvalues EBANDS = -2535.90050706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85290971 eV energy without entropy = -417.85389044 energy(sigma->0) = -417.85323662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8445 total energy-change (2. order) :-0.5903322E-02 (-0.5588056E-05) number of electron 674.0000009 magnetization 0.0025472 augmentation part 200.1880335 magnetization 0.0086892 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.091634 electrons x Angstroem Tr[quadrupol] -14403.813066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -8.178497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62041E-02 rms(broyden)= 0.62039E-02 rms(prec ) = 0.87642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 20.2216 9.8165 2.2850 2.2850 2.4345 2.4345 2.3345 1.6612 1.1995 1.1995 1.2091 0.8273 0.8273 0.9349 0.8920 0.8920 0.4990 0.4990 0.6433 0.6116 0.5533 0.5533 0.0751 0.4385 0.3821 0.3574 0.3574 0.1671 0.1671 0.1695 0.1715 0.1862 0.2058 0.3209 0.3055 0.2934 0.2822 0.2684 0.2399 0.2448 0.2498 0.2498 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47347412 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -399999.39249137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09806789 PAW double counting = 61689.74927453 -60068.19212124 entropy T*S EENTRO = 0.00101245 eigenvalues EBANDS = -2533.98467269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85881303 eV energy without entropy = -417.85982548 energy(sigma->0) = -417.85915051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8651 total energy-change (2. order) :-0.3518675E-02 (-0.6742110E-05) number of electron 674.0000009 magnetization 0.0519387 augmentation part 200.1875177 magnetization 0.0517078 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.098881 electrons x Angstroem Tr[quadrupol] -14403.983330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -6.760128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36080E-02 rms(broyden)= 0.36077E-02 rms(prec ) = 0.48691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 20.4384 10.8821 2.2289 2.2289 2.5598 2.5598 2.3596 1.6631 1.2052 1.2052 1.2553 1.0603 1.0603 0.8283 0.8283 0.8887 0.6792 0.6190 0.5818 0.5818 0.5009 0.5009 0.0707 0.4359 0.3832 0.3709 0.3709 0.3438 0.1671 0.1671 0.1715 0.1695 0.1862 0.2058 0.3206 0.3011 0.2929 0.2840 0.2680 0.2399 0.2418 0.2485 0.2485 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89180257 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400001.03463550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09761744 PAW double counting = 61689.25229630 -60067.69416409 entropy T*S EENTRO = 0.00105031 eigenvalues EBANDS = -2533.76494201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86233170 eV energy without entropy = -417.86338201 energy(sigma->0) = -417.86268181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8597 total energy-change (2. order) :-0.2061042E-02 (-0.6652543E-05) number of electron 674.0000009 magnetization 0.0405712 augmentation part 200.1871542 magnetization 0.0306475 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.104082 electrons x Angstroem Tr[quadrupol] -14404.035257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -7.115689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32016E-02 rms(broyden)= 0.32013E-02 rms(prec ) = 0.34162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 15.4094 10.6492 2.6840 2.6840 1.6625 1.6625 1.5328 1.5328 1.3816 1.3816 0.9596 0.9596 0.8378 0.8378 0.7004 0.7004 0.5028 0.5028 0.5973 0.4757 0.4757 0.0770 0.3933 0.3698 0.3451 0.3279 0.1846 0.1669 0.1669 0.1698 0.1712 0.3052 0.2899 0.2820 0.2669 0.2386 0.2435 0.2502 0.2502 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53621111 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400002.33252451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09887655 PAW double counting = 61688.76130182 -60067.20030401 entropy T*S EENTRO = 0.00106074 eigenvalues EBANDS = -2532.11765771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86439274 eV energy without entropy = -417.86545348 energy(sigma->0) = -417.86474632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6605 total energy-change (2. order) :-0.2715737E-03 (-0.1230533E-05) number of electron 674.0000009 magnetization 0.0128929 augmentation part 200.1873533 magnetization 0.0046327 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.106379 electrons x Angstroem Tr[quadrupol] -14404.069729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -7.272747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21377E-02 rms(broyden)= 0.21375E-02 rms(prec ) = 0.22714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 15.5341 10.7888 2.9981 2.7314 1.6574 1.6574 1.8018 1.6209 1.3485 1.3485 1.0119 1.0119 0.8415 0.8415 0.7101 0.7101 0.5061 0.5061 0.6349 0.5493 0.0749 0.4563 0.4323 0.3861 0.3653 0.3386 0.1847 0.1669 0.1669 0.1697 0.1713 0.3237 0.3011 0.2883 0.2768 0.2653 0.2386 0.2417 0.2511 0.2511 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.37913834 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400002.97135280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09931143 PAW double counting = 61688.28650221 -60066.72380235 entropy T*S EENTRO = 0.00106824 eigenvalues EBANDS = -2531.32417267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86466432 eV energy without entropy = -417.86573256 energy(sigma->0) = -417.86502040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6683 total energy-change (2. order) :-0.4181694E-03 (-0.9412428E-06) number of electron 674.0000009 magnetization 0.0232359 augmentation part 200.1875984 magnetization 0.0201968 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.110112 electrons x Angstroem Tr[quadrupol] -14404.281359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -3.914094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18275E-02 rms(broyden)= 0.18272E-02 rms(prec ) = 0.25108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 15.3665 11.2604 3.2052 2.6349 2.0861 1.6537 1.6537 1.5454 1.5454 1.3125 0.9957 0.9957 0.9036 0.8537 0.8537 0.5260 0.5260 0.6411 0.6283 0.6283 0.0747 0.4669 0.4669 0.3996 0.3711 0.3639 0.1848 0.1669 0.1669 0.1698 0.1711 0.3344 0.3215 0.2983 0.2859 0.2695 0.2633 0.2386 0.2417 0.2518 0.2518 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73776772 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400003.53187014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09928626 PAW double counting = 61687.93778417 -60066.37478667 entropy T*S EENTRO = 0.00105973 eigenvalues EBANDS = -2534.12296685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86508249 eV energy without entropy = -417.86614222 energy(sigma->0) = -417.86543573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6801 total energy-change (2. order) :-0.4873735E-03 (-0.9288778E-06) number of electron 674.0000009 magnetization 0.0110050 augmentation part 200.1874264 magnetization 0.0056998 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.110412 electrons x Angstroem Tr[quadrupol] -14404.364528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -2.607033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13074E-02 rms(broyden)= 0.13069E-02 rms(prec ) = 0.14438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 15.2349 11.3821 3.3681 2.3567 2.3567 1.7075 1.7075 1.6967 1.6967 1.3027 1.0490 1.0490 0.9264 0.8798 0.8798 0.6529 0.6529 0.6574 0.5354 0.5354 0.0610 0.4886 0.4886 0.4049 0.4049 0.3604 0.3604 0.1850 0.1670 0.1670 0.1696 0.1716 0.3218 0.3096 0.2945 0.2945 0.2688 0.2669 0.2520 0.2480 0.2480 0.2400 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04482740 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400003.88854000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09983021 PAW double counting = 61687.86350333 -60066.29890998 entropy T*S EENTRO = 0.00106847 eigenvalues EBANDS = -2535.07599257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86556986 eV energy without entropy = -417.86663834 energy(sigma->0) = -417.86592602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6442 total energy-change (2. order) :-0.3422029E-03 (-0.6954726E-06) number of electron 674.0000009 magnetization 0.0048295 augmentation part 200.1874546 magnetization 0.0022677 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.110922 electrons x Angstroem Tr[quadrupol] -14404.398353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -2.288118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12334E-02 rms(broyden)= 0.12330E-02 rms(prec ) = 0.16478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 15.3521 11.2965 3.6453 2.4961 2.4961 1.7484 1.7484 1.7109 1.7109 1.1123 1.1123 1.1088 1.0898 0.8570 0.8570 0.7264 0.7264 0.6602 0.5167 0.5167 0.0644 0.5080 0.5080 0.4481 0.4006 0.1847 0.1670 0.1670 0.1696 0.1715 0.3591 0.3591 0.3332 0.3332 0.3177 0.2953 0.2893 0.2689 0.2608 0.2516 0.2504 0.2478 0.2403 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36373882 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400004.19786372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09984348 PAW double counting = 61687.76585712 -60066.20065593 entropy T*S EENTRO = 0.00107850 eigenvalues EBANDS = -2535.08655361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86591206 eV energy without entropy = -417.86699057 energy(sigma->0) = -417.86627157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) :-0.1009849E-03 (-0.1917443E-06) number of electron 674.0000009 magnetization -0.0009446 augmentation part 200.1874491 magnetization -0.0021930 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.111396 electrons x Angstroem Tr[quadrupol] -14404.396523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -2.630258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63017E-03 rms(broyden)= 0.62954E-03 rms(prec ) = 0.87592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 11.1912 11.1912 3.8383 2.5041 2.1485 2.1485 1.6720 1.5271 1.1795 1.1795 0.9550 0.9550 0.9151 0.7630 0.6139 0.6139 0.6977 0.6680 0.5019 0.5019 0.5365 0.0532 0.4075 0.3798 0.3663 0.1715 0.1715 0.1667 0.1667 0.3490 0.3257 0.3060 0.2817 0.2817 0.2670 0.2560 0.2497 0.2497 0.2357 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02159543 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400004.46843883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10014449 PAW double counting = 61687.70968188 -60066.14413376 entropy T*S EENTRO = 0.00107485 eigenvalues EBANDS = -2534.47458040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86601305 eV energy without entropy = -417.86708790 energy(sigma->0) = -417.86637133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5296 total energy-change (2. order) :-0.1798371E-03 (-0.2326429E-06) number of electron 674.0000009 magnetization 0.0045023 augmentation part 200.1873860 magnetization 0.0046597 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.112392 electrons x Angstroem Tr[quadrupol] -14404.394273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -2.989112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52241E-03 rms(broyden)= 0.52158E-03 rms(prec ) = 0.67270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 11.2319 11.2319 4.1195 2.6430 2.1165 2.1165 1.6981 1.5203 1.1967 1.1967 0.9438 0.9438 0.9973 0.7371 0.7371 0.6229 0.6229 0.6671 0.4947 0.4947 0.5710 0.0444 0.4889 0.4071 0.3771 0.1717 0.1717 0.1667 0.1667 0.3547 0.3397 0.3217 0.3041 0.2811 0.2778 0.2336 0.2663 0.2389 0.2554 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66273514 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400004.76043921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10034903 PAW double counting = 61687.77493783 -60066.21017493 entropy T*S EENTRO = 0.00106774 eigenvalues EBANDS = -2533.82331176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86619289 eV energy without entropy = -417.86726062 energy(sigma->0) = -417.86654880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) :-0.1310820E-03 (-0.1586092E-06) number of electron 674.0000009 magnetization 0.0008813 augmentation part 200.1872514 magnetization -0.0002130 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.112707 electrons x Angstroem Tr[quadrupol] -14404.384866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -3.333785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37376E-03 rms(broyden)= 0.37272E-03 rms(prec ) = 0.42703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 11.4403 11.4403 4.3626 2.4649 2.1301 2.1301 1.7586 1.5081 1.1838 1.1838 1.2207 0.8936 0.8936 0.7569 0.7569 0.6399 0.6399 0.6857 0.5901 0.4814 0.4814 0.0447 0.4695 0.4217 0.3988 0.3988 0.1716 0.1716 0.1664 0.1667 0.3557 0.3234 0.3234 0.3018 0.2839 0.2257 0.2728 0.2667 0.2389 0.2507 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31805964 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400004.93754383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10066328 PAW double counting = 61687.81908761 -60066.25420518 entropy T*S EENTRO = 0.00106773 eigenvalues EBANDS = -2533.30209649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86632397 eV energy without entropy = -417.86739170 energy(sigma->0) = -417.86667988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3433 total energy-change (2. order) :-0.6030349E-04 (-0.9090151E-07) number of electron 674.0000009 magnetization -0.0021971 augmentation part 200.1872338 magnetization -0.0025062 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.113173 electrons x Angstroem Tr[quadrupol] -14404.375601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -3.685216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22753E-03 rms(broyden)= 0.22582E-03 rms(prec ) = 0.27106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 11.5768 11.5768 4.6236 2.4027 2.4027 1.9176 1.9176 1.1929 1.1929 1.4742 1.4742 0.9118 0.9118 0.8184 0.8184 0.6708 0.6708 0.4875 0.4875 0.6559 0.0469 0.6086 0.5400 0.5400 0.4058 0.3830 0.1716 0.1716 0.1668 0.1668 0.3552 0.3303 0.3230 0.3089 0.2892 0.2254 0.2766 0.2701 0.2533 0.2533 0.2384 0.2507 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96662574 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400005.08630207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10065556 PAW double counting = 61687.76473129 -60066.19995604 entropy T*S EENTRO = 0.00106998 eigenvalues EBANDS = -2532.80185201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86638427 eV energy without entropy = -417.86745425 energy(sigma->0) = -417.86674093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4230 total energy-change (2. order) :-0.4642172E-04 (-0.1187783E-06) number of electron 674.0000009 magnetization 0.0001432 augmentation part 200.1872354 magnetization 0.0004397 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.113545 electrons x Angstroem Tr[quadrupol] -14404.366444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -4.036106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23298E-03 rms(broyden)= 0.23131E-03 rms(prec ) = 0.27531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 11.8327 11.8327 4.8983 2.3844 2.3844 1.9892 1.9892 1.6112 1.6112 1.1404 1.1404 1.0132 0.8889 0.8889 0.6690 0.6690 0.7605 0.7043 0.7043 0.6149 0.4835 0.4835 0.0482 0.5353 0.3993 0.3993 0.1716 0.1716 0.1667 0.1667 0.3604 0.1962 0.3466 0.3259 0.3166 0.3021 0.2269 0.2815 0.2733 0.2658 0.2422 0.2518 0.2518 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61573362 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400005.23380700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10063322 PAW double counting = 61687.69184895 -60066.12710530 entropy T*S EENTRO = 0.00106818 eigenvalues EBANDS = -2532.30344565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86643069 eV energy without entropy = -417.86749888 energy(sigma->0) = -417.86678675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2473217E-04 (-0.5910242E-07) number of electron 674.0000009 magnetization 0.0002909 augmentation part 200.1872084 magnetization 0.0000879 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.113729 electrons x Angstroem Tr[quadrupol] -14404.355070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -4.381999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11650E-03 rms(broyden)= 0.11314E-03 rms(prec ) = 0.13257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 10.3330 7.8269 4.0518 2.3532 2.3532 2.0897 1.7713 1.6582 1.3899 1.2698 0.8902 0.6170 0.6170 0.7669 0.7669 0.6863 0.6297 0.6297 0.6028 0.0439 0.5191 0.4719 0.4066 0.1670 0.1670 0.1733 0.1819 0.3895 0.3460 0.3294 0.3294 0.3275 0.3026 0.2250 0.2402 0.2450 0.2770 0.2703 0.2662 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26983961 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400005.35159427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10074931 PAW double counting = 61687.67021449 -60066.10545247 entropy T*S EENTRO = 0.00106955 eigenvalues EBANDS = -2531.83992493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86645543 eV energy without entropy = -417.86752497 energy(sigma->0) = -417.86681194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3206 total energy-change (2. order) : 0.3052453E-05 (-0.4806750E-07) number of electron 674.0000009 magnetization 0.0002909 augmentation part 200.1872084 magnetization 0.0000879 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.113773 electrons x Angstroem Tr[quadrupol] -14404.357168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -4.383662 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26817547 Ewald energy TEWEN = 350092.43800996 -Hartree energ DENC = -400005.39045798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10070906 PAW double counting = 61687.67201708 -60066.10738503 entropy T*S EENTRO = 0.00107006 eigenvalues EBANDS = -2531.79922431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86645237 eV energy without entropy = -417.86752244 energy(sigma->0) = -417.86680906 -------------------------------------------------------------------------------------------------------- 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 -73.8421 2 -73.8377 3 -73.8447 4 -73.8283 5 -73.8479 6 -73.8188 7 -73.8377 8 -73.8464 9 -73.8159 10 -73.8336 11 -73.8305 12 -73.8320 13 -73.8208 14 -73.8247 15 -73.8377 16 -73.8282 17 -74.3562 18 -74.3567 19 -74.3664 20 -74.3536 21 -74.3511 22 -74.3594 23 -74.3551 24 -74.3381 25 -74.3611 26 -74.3672 27 -74.3509 28 -74.3356 29 -74.3695 30 -74.3569 31 -74.3296 32 -74.3646 33 -74.3697 34 -74.3375 35 -74.3821 36 -74.3549 37 -74.3408 38 -74.3538 39 -74.3527 40 -74.3468 41 -74.3601 42 -74.3697 43 -74.3713 44 -74.3524 45 -74.3534 46 -74.3583 47 -74.3576 48 -74.3439 49 -73.9843 50 -73.8077 51 -74.0461 52 -73.8237 53 -73.8440 54 -73.8597 55 -73.8401 56 -73.8638 57 -73.8154 58 -73.8331 59 -73.8492 60 -73.8566 61 -73.8696 62 -73.8434 63 -73.8770 64 -73.8638 65 -40.7430 66 -40.5858 67 -39.9283 68 -40.3722 69 -77.3973 70 -76.9562 71 -76.4474 72 -76.5583 73 -94.7889 E-fermi : -0.1911 XC(G=0): -5.1698 alpha+bet : -5.3903 Fermi energy: -0.1911183200 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3112 1.00000 2 -21.8646 1.00000 3 -21.3143 1.00000 4 -20.8516 1.00000 5 -10.4704 1.00000 6 -9.7854 1.00000 7 -9.5058 1.00000 8 -9.1406 1.00000 9 -8.4251 1.00000 10 -7.9549 1.00000 11 -7.9492 1.00000 12 -7.9469 1.00000 13 -7.9437 1.00000 14 -7.9394 1.00000 15 -7.9359 1.00000 16 -7.3335 1.00000 17 -7.2629 1.00000 18 -7.1685 1.00000 19 -7.0188 1.00000 20 -7.0145 1.00000 21 -7.0129 1.00000 22 -6.8798 1.00000 23 -6.8719 1.00000 24 -6.8702 1.00000 25 -6.8691 1.00000 26 -6.8597 1.00000 27 -6.8541 1.00000 28 -6.8494 1.00000 29 -6.8477 1.00000 30 -6.8454 1.00000 31 -6.5775 1.00000 32 -6.5551 1.00000 33 -6.4553 1.00000 34 -6.4125 1.00000 35 -6.4090 1.00000 36 -6.3904 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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) -37.63055 E6 (eV) : -19.8896 E8 (eV) : -17.7410 % E8 : 47.15 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 385795.12124385036.47266************ -276.42053 144.31028 161.20003 Hartree395997.32452395377.20481************ -142.49140 117.53910 171.71089 E(xc) -2990.06111 -2990.53943 -3009.96353 -0.51490 0.09408 -0.15254 Local ************************799915.58810 395.34703 -257.39440 -335.73424 n-local 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0.628E+01 -.206E+01 0.581E-04 -.574E-04 0.605E-03 ----------------------------------------------------------------------------------------------- -.319E+02 0.789E+01 0.139E+02 -.341E-12 -.341E-12 -.139E-10 0.319E+02 -.789E+01 -.140E+02 0.272E-03 0.246E-03 0.858E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04829 6.38589 29.04721 0.001960 -0.001177 0.018478 9.66367 8.78398 29.04467 0.000280 0.000093 0.020293 8.27891 6.38633 29.04431 0.000865 -0.000192 0.010928 6.89158 8.78695 29.03881 0.000796 -0.000046 0.015438 12.43562 3.98396 0.00472 0.004054 -0.000144 0.026915 11.04939 1.58552 29.04613 0.003823 0.000407 0.016626 9.66454 3.98335 29.04260 0.001990 -0.002092 0.014108 2.73515 1.58599 0.00693 0.001573 -0.000270 0.024227 15.20531 8.78764 29.03929 0.001907 -0.004747 0.018089 13.81902 6.38537 29.04926 0.002597 -0.001948 0.026408 12.43469 8.78480 29.04262 0.001692 -0.000406 0.021248 5.50508 6.38611 29.04355 0.000027 -0.002279 0.021093 8.27898 1.58234 29.04450 -0.001164 0.001132 0.015130 6.89171 3.98297 29.04399 -0.001215 0.000143 0.021911 5.50511 1.58247 0.00232 0.000555 -0.001331 0.022233 4.11823 3.98307 0.00368 0.000908 0.001557 0.020708 12.43560 7.18188 2.29371 0.005979 0.003654 -0.045050 11.05297 4.78411 2.29395 0.005997 -0.002164 -0.046968 9.66580 7.18354 2.29560 0.001763 0.003470 -0.050549 13.82707 4.78106 2.31198 -0.011020 0.007100 -0.054812 11.04888 9.58319 2.29495 0.004654 0.006057 -0.044851 4.12306 2.38884 2.31800 -0.002619 -0.009444 -0.056432 8.28254 9.58665 2.29154 -0.002616 0.006921 -0.046208 12.45014 2.39008 2.31100 -0.004491 0.001070 -0.044274 8.28031 4.78289 2.28304 -0.003871 -0.000324 -0.045032 6.89433 7.18637 2.28300 -0.001517 0.000056 -0.042921 5.50484 4.78252 2.29428 0.015909 0.009122 -0.058412 15.20713 7.18096 2.28640 0.001722 0.010267 -0.052015 9.66860 2.38350 2.29211 0.000757 0.011919 -0.041314 13.82210 9.58696 2.29059 -0.003821 -0.002195 -0.044850 6.88709 2.38513 2.29320 0.008089 0.003350 -0.050865 16.59655 9.59116 2.28484 0.008200 -0.001107 -0.046722 5.49673 3.18639 4.56290 0.002332 0.002576 0.025656 4.12278 5.58333 4.55816 0.002657 0.009891 0.047358 2.75301 3.19159 4.60214 -0.007968 0.002956 0.039175 12.43470 5.58070 4.55610 -0.000874 0.007725 0.026680 6.89417 0.78460 4.54952 0.003866 0.005606 0.017862 11.05393 7.98280 4.54959 0.003055 0.007205 0.021187 4.11994 0.77867 4.55943 -0.002439 0.002506 0.024751 13.82632 7.98834 4.53948 -0.001273 0.006307 0.019245 9.66791 5.57716 4.54647 -0.006838 0.007951 0.025060 8.28293 3.17598 4.53309 0.007594 0.002043 -0.005017 6.89938 5.59007 4.52851 0.000755 0.016368 0.009832 11.05942 3.17794 4.54951 -0.005052 0.008733 0.023606 8.27856 7.98841 4.54145 -0.002217 -0.004043 0.027575 1.35374 0.78859 4.55121 -0.003243 0.004680 0.019035 5.50611 7.99591 4.52679 0.003157 0.000453 0.019841 9.66911 0.78527 4.54971 -0.002461 0.006830 0.018558 6.89455 3.98043 6.77631 -0.011081 0.004353 -0.000044 5.50597 1.56368 6.85111 0.000864 0.002164 -0.013429 4.09545 3.99106 6.91668 0.002101 0.004147 -0.012730 8.28096 1.57592 6.85554 -0.003334 0.003561 -0.004667 5.51749 6.41223 6.80952 -0.009620 0.005221 -0.000956 15.20896 8.78835 6.84623 -0.004088 0.007816 -0.009384 13.80711 6.40375 6.83827 0.001575 0.004468 -0.007062 12.43642 8.78247 6.85061 -0.001525 0.012613 -0.009808 2.72865 1.56525 6.86861 -0.009116 0.001462 -0.012863 12.41484 3.98317 6.86506 -0.012899 0.006943 -0.011816 11.04927 1.57892 6.85623 -0.005809 0.011867 -0.011868 9.67058 3.98023 6.84470 0.006601 0.013016 -0.003683 9.66550 8.77788 6.85345 -0.006373 0.000957 -0.012630 8.28976 6.38832 6.84483 -0.002498 0.012670 -0.001931 6.89622 8.78396 6.84340 -0.003574 0.002144 -0.011470 11.04732 6.38338 6.85475 -0.010911 0.005688 -0.013892 7.72973 3.49722 9.23117 -0.151067 0.136671 -0.025568 7.59636 5.05243 9.12644 -0.119581 -0.214400 0.069765 5.30257 4.35390 9.32787 -0.220619 -0.069888 -0.020865 4.11561 5.37275 9.25280 -0.047451 -0.190812 -0.026521 7.10215 4.23848 9.41166 0.245689 -0.008053 -0.016984 4.31126 4.40839 9.22516 0.227111 0.035607 -0.027314 8.74110 4.31407 11.77574 -0.423392 -0.062119 0.263481 6.59823 5.55098 12.06664 -0.162956 0.197220 0.087955 7.30191 4.28985 12.01707 0.687134 -0.047556 -0.068680 ----------------------------------------------------------------------------------- total drift: 0.000141 0.000629 -0.003211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4970029495 eV energy without entropy= -455.4980730133 energy(sigma->0) = -455.49735964 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.790 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.203 7.790 15 0.375 0.214 7.202 7.790 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.197 7.835 21 0.365 0.272 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 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.200 7.836 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.196 7.833 33 0.366 0.276 7.195 7.837 34 0.365 0.273 7.199 7.837 35 0.366 0.274 7.191 7.831 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.199 7.837 45 0.366 0.272 7.199 7.837 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.371 0.227 7.211 7.809 50 0.374 0.212 7.211 7.796 51 0.353 0.227 7.181 7.761 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.376 0.216 7.199 7.792 62 0.379 0.218 7.208 7.804 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.148 0.619 0.344 2.111 66 1.140 0.617 0.340 2.096 67 1.139 0.662 0.336 2.137 68 1.162 0.618 0.345 2.125 69 0.148 0.640 0.000 0.788 70 0.148 0.636 0.000 0.784 71 0.155 0.622 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.521 0.696 0.110 1.327 -------------------------------------------------- tot 29.39 21.35 462.30 513.05 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): 6242.684 User time (sec): 5089.413 System time (sec): 1153.271 Elapsed time (sec): 6255.641 Maximum memory used (kb): 218884. Average memory used (kb): N/A Minor page faults: 195024 Major page faults: 0 Voluntary context switches: 3537