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 2024.09.22 01:42:40 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 9 2.77 4 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 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 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 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 31 2.77 17 2.77 30 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 31 2.76 27 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 2.77 21 2.77 24 2.77 19 2.77 26 2.77 39 2.77 32 2.77 46 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 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.77 26 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 2.78 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.78 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 44 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 31 2.77 21 2.77 48 2.77 32 2.78 28 2.78 17 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 24 2.78 26 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 2.78 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 21 2.77 40 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.81 56 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 37 2.77 21 2.77 35 2.78 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 18 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.79 60 2.80 62 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.79 33 2.79 60 2.82 52 2.83 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.79 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.79 63 2.80 62 2.81 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77 37 2.78 54 2.80 59 2.81 52 2.81 49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.82 51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.80 49 2.81 53 2.81 50 2.82 34 2.85 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81 42 2.83 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.81 41 2.81 38 2.81 65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.64 66 0.424 0.529 0.314- 69 0.99 65 1.57 67 2.42 49 2.70 62 2.70 67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71 68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75 69 0.420 0.444 0.321- 65 0.98 66 0.99 70 0.157 0.467 0.319- 68 0.98 67 0.99 71 0.566 0.447 0.403- 72 0.308 0.575 0.412- 73 0.439 0.444 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663641750 0.664961200 0.999879240 0.413899730 0.914727470 0.999731810 0.413929230 0.665076980 0.999914930 0.163787370 0.915003440 0.999617070 0.913936150 0.414775900 0.000185310 0.913753660 0.165040430 0.999878910 0.663999690 0.414779090 0.999739690 0.163848490 0.165123730 0.000254450 0.913575520 0.915117840 0.999637340 0.913624220 0.664837620 0.999961200 0.663829900 0.914817580 0.999714430 0.163729760 0.665030670 0.999862170 0.664101180 0.164683930 0.999824350 0.413920830 0.414705210 0.999803840 0.413738750 0.164700270 0.000118520 0.163707340 0.414695370 0.000150630 0.747363750 0.747735420 0.078910710 0.747516120 0.497988070 0.078970210 0.497541950 0.747914820 0.079114560 0.997932440 0.497617890 0.079559540 0.497300680 0.997835410 0.078945640 0.247316360 0.248550980 0.079836230 0.247670340 0.998130590 0.078838050 0.998298440 0.248624840 0.079520640 0.497648030 0.497761360 0.078662250 0.247413760 0.748191800 0.078678590 0.247357320 0.497781520 0.078957650 0.997334930 0.747704910 0.078694390 0.747692880 0.248061620 0.078949060 0.747171180 0.998265090 0.078882280 0.496808250 0.248060310 0.078933410 0.997254670 0.998785020 0.078639970 0.329683820 0.331646630 0.157296270 0.081053710 0.581108110 0.156989030 0.081961530 0.332112660 0.158567150 0.830672040 0.580901130 0.156870540 0.580643700 0.081403170 0.156775070 0.581152670 0.830994570 0.156716200 0.330924240 0.080561590 0.156999240 0.830893500 0.831657840 0.156340200 0.581448370 0.580286300 0.156776080 0.581744560 0.330146790 0.156164330 0.331087670 0.582009900 0.156009560 0.832040070 0.330555110 0.156740830 0.330424740 0.831678680 0.156530890 0.081019200 0.081868590 0.156801160 0.079821120 0.832773160 0.155888630 0.831129620 0.081438640 0.156756790 0.414767870 0.413923920 0.233352630 0.414981640 0.162213830 0.236050260 0.160821160 0.415979490 0.238457250 0.665217800 0.163079880 0.236271710 0.163407720 0.667904120 0.234396120 0.914077210 0.914908060 0.235958240 0.911575520 0.666699270 0.235473460 0.664257740 0.914025240 0.236041390 0.164652630 0.162951540 0.236655580 0.912626130 0.414331660 0.236526010 0.914612520 0.163909170 0.236227810 0.665610670 0.413871740 0.235870160 0.414579770 0.913861980 0.236169250 0.415210230 0.665356200 0.235923670 0.164547630 0.914600870 0.235871950 0.664222880 0.664235800 0.236221230 0.516349710 0.366641810 0.317954700 0.423592520 0.529328450 0.314133550 0.250774480 0.457663300 0.320313650 0.092914320 0.567227630 0.318722810 0.420265700 0.443854470 0.321061100 0.157368810 0.466506100 0.318823250 0.566109670 0.446557800 0.403206510 0.307922730 0.574525660 0.412007910 0.439351900 0.443932150 0.413502110 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66364175 0.66496120 0.99987924 0.41389973 0.91472747 0.99973181 0.41392923 0.66507698 0.99991493 0.16378737 0.91500344 0.99961707 0.91393615 0.41477590 0.00018531 0.91375366 0.16504043 0.99987891 0.66399969 0.41477909 0.99973969 0.16384849 0.16512373 0.00025445 0.91357552 0.91511784 0.99963734 0.91362422 0.66483762 0.99996120 0.66382990 0.91481758 0.99971443 0.16372976 0.66503067 0.99986217 0.66410118 0.16468393 0.99982435 0.41392083 0.41470521 0.99980384 0.41373875 0.16470027 0.00011852 0.16370734 0.41469537 0.00015063 0.74736375 0.74773542 0.07891071 0.74751612 0.49798807 0.07897021 0.49754195 0.74791482 0.07911456 0.99793244 0.49761789 0.07955954 0.49730068 0.99783541 0.07894564 0.24731636 0.24855098 0.07983623 0.24767034 0.99813059 0.07883805 0.99829844 0.24862484 0.07952064 0.49764803 0.49776136 0.07866225 0.24741376 0.74819180 0.07867859 0.24735732 0.49778152 0.07895765 0.99733493 0.74770491 0.07869439 0.74769288 0.24806162 0.07894906 0.74717118 0.99826509 0.07888228 0.49680825 0.24806031 0.07893341 0.99725467 0.99878502 0.07863997 0.32968382 0.33164663 0.15729627 0.08105371 0.58110811 0.15698903 0.08196153 0.33211266 0.15856715 0.83067204 0.58090113 0.15687054 0.58064370 0.08140317 0.15677507 0.58115267 0.83099457 0.15671620 0.33092424 0.08056159 0.15699924 0.83089350 0.83165784 0.15634020 0.58144837 0.58028630 0.15677608 0.58174456 0.33014679 0.15616433 0.33108767 0.58200990 0.15600956 0.83204007 0.33055511 0.15674083 0.33042474 0.83167868 0.15653089 0.08101920 0.08186859 0.15680116 0.07982112 0.83277316 0.15588863 0.83112962 0.08143864 0.15675679 0.41476787 0.41392392 0.23335263 0.41498164 0.16221383 0.23605026 0.16082116 0.41597949 0.23845725 0.66521780 0.16307988 0.23627171 0.16340772 0.66790412 0.23439612 0.91407721 0.91490806 0.23595824 0.91157552 0.66669927 0.23547346 0.66425774 0.91402524 0.23604139 0.16465263 0.16295154 0.23665558 0.91262613 0.41433166 0.23652601 0.91461252 0.16390917 0.23622781 0.66561067 0.41387174 0.23587016 0.41457977 0.91386198 0.23616925 0.41521023 0.66535620 0.23592367 0.16454763 0.91460087 0.23587195 0.66422288 0.66423580 0.23622123 0.51634971 0.36664181 0.31795470 0.42359252 0.52932845 0.31413355 0.25077448 0.45766330 0.32031365 0.09291432 0.56722763 0.31872281 0.42026570 0.44385447 0.32106110 0.15736881 0.46650610 0.31882325 0.56610967 0.44655780 0.40320651 0.30792273 0.57452566 0.41200791 0.43935190 0.44393215 0.41350211 position of ions in cartesian coordinates (Angst): 11.04390844 6.38464943 29.04890236 9.65961049 8.78278947 29.04461916 8.27601262 6.38576110 29.04993924 6.88816968 8.78543920 29.04128569 12.43200771 3.98248607 0.00538370 11.04558845 1.58464176 29.04889277 9.66100495 3.98251670 29.04484810 2.73192686 1.58544157 0.00739239 15.20162982 8.78653762 29.04187458 13.81475394 6.38346287 29.05128350 12.43106072 8.78365466 29.04411423 5.50181949 6.38531645 29.04840644 8.27574022 1.58121881 29.04730767 6.88799617 3.98180733 29.04671181 5.50008766 1.58137570 0.00344329 4.11384977 3.98171286 0.00437616 12.43098058 7.17940915 2.29254636 11.04820802 4.78145078 2.29427498 9.66222585 7.18113167 2.29846869 13.82249655 4.77789648 2.31139643 11.04497313 9.58075341 2.29356116 4.11980152 2.38647138 2.31943495 8.27898292 9.58358759 2.29043541 12.44627391 2.38718055 2.31026629 8.27668883 4.77927402 2.28532800 6.89061514 7.18379110 2.28580271 5.50185260 4.77946758 2.29391008 15.20221684 7.17911621 2.28626174 9.66471304 2.38177277 2.29366052 13.81764420 9.58487900 2.29172040 6.88317306 2.38176020 2.29320585 16.59317696 9.58987112 2.28468071 5.49363784 3.18431732 4.56983584 4.11997793 5.57953090 4.56090978 2.74974908 3.18879193 4.60675797 12.42977374 5.57754358 4.55746736 6.88879281 0.78159553 4.55469373 11.04975793 7.97882494 4.55298341 4.11551296 0.77351507 4.56120640 13.82228625 7.98519336 4.54205970 9.66324764 5.57164026 4.55472307 8.27989568 3.16991655 4.53695026 6.89707837 5.58818947 4.53245381 11.05716038 3.17383705 4.55369897 8.27375486 7.98539345 4.54759971 1.35208615 0.78606428 4.55545170 5.50140487 7.99590214 4.52894051 9.66610169 0.78193610 4.55416265 6.89305618 3.97430575 6.77945645 5.50008400 1.55750206 6.85782911 4.08896944 3.99404238 6.92775797 8.27922810 1.56581747 6.86426276 5.51417789 6.41290599 6.80977235 15.20602910 8.78452341 6.85515570 13.80236017 6.40133758 6.84107168 12.43141184 8.77604698 6.85757141 2.72880085 1.56458521 6.87541511 12.41502103 3.97822068 6.87165079 11.04883946 1.57377993 6.86298736 9.67383587 3.97380474 6.85259677 9.66235222 8.77447943 6.86128605 8.29176278 6.38844204 6.85415136 6.89436698 8.78157391 6.85264877 11.04633016 6.37768448 6.86279620 7.75717785 3.52032483 9.23735054 7.63063339 5.08236659 9.12633692 5.31734498 4.39427102 9.30588372 4.17452958 5.44625696 9.25966599 7.11992857 4.26168503 9.32759895 4.33078530 4.47917549 9.26258401 8.75187180 4.28764115 11.71412114 6.59876250 5.51632927 11.96982303 7.33196597 4.26243087 12.01323314 -------------------------------------------------------------------------------------------------------- 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 4690 (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) : 0.4215485E+04 (-0.2537988E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.370820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180108 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400666.17761859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12810738 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00203847 eigenvalues EBANDS = 2463.16463080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.48457680 eV energy without entropy = 4215.48661527 energy(sigma->0) = 4215.48525629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321550E+04 (-0.3926177E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.370820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180108 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400666.17761859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12810738 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00225625 eigenvalues EBANDS = -1858.38512349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.06539527 eV energy without entropy = -106.06313902 energy(sigma->0) = -106.06464319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3213696E+03 (-0.3002602E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.370820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180108 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400666.17761859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12810738 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00976758 eigenvalues EBANDS = -2179.76678430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43503224 eV energy without entropy = -427.44479983 energy(sigma->0) = -427.43828811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8503900E+01 (-0.8404824E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.370820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180108 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400666.17761859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12810738 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01186335 eigenvalues EBANDS = -2188.27278028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.93893246 eV energy without entropy = -435.95079581 energy(sigma->0) = -435.94288691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2901884E+00 (-0.2893911E+00) number of electron 674.0000008 magnetization 69.8724006 augmentation part 188.3606427 magnetization 53.6385685 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.370820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99159E+01 rms(broyden)= 0.99154E+01 rms(prec ) = 0.99915E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180108 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400666.17761859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12810738 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01187851 eigenvalues EBANDS = -2188.56298379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.22912081 eV energy without entropy = -436.24099932 energy(sigma->0) = -436.23308031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4729892E+02 (-0.1106095E+02) number of electron 674.0000009 magnetization 67.0824663 augmentation part 199.3669287 magnetization 50.5229414 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.798635 electrons x Angstroem Tr[quadrupol] -14392.673153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018659 eV added-field ion interaction 37.876966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71772E+01 rms(broyden)= 0.71765E+01 rms(prec ) = 0.76737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.51053162 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -399810.87367891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62344781 PAW double counting = 52044.76672388 -50336.50585902 entropy T*S EENTRO = 0.01887990 eigenvalues EBANDS = -2949.34801281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93019663 eV energy without entropy = -388.94907653 energy(sigma->0) = -388.93648993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.3897303E+03 (-0.4138048E+02) number of electron 674.0000008 magnetization 65.5172305 augmentation part 182.0486224 magnetization 47.4043502 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.240201 electrons x Angstroem Tr[quadrupol] -14404.544621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.139201 eV added-field ion interaction -240.099555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14599E+02 rms(broyden)= 0.14598E+02 rms(prec ) = 0.19572E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 1.0744 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1112.41346941 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400657.21659336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.84209259 PAW double counting = 55996.05479981 -54321.20397305 entropy T*S EENTRO = -0.00339867 eigenvalues EBANDS = -2172.42464357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -778.66047594 eV energy without entropy = -778.65707727 energy(sigma->0) = -778.65934305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) : 0.2815122E+03 (-0.1117066E+02) number of electron 674.0000008 magnetization 62.7434435 augmentation part 196.1112270 magnetization 50.3639669 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.443602 electrons x Angstroem Tr[quadrupol] -14407.981686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174688 eV added-field ion interaction 94.020645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90764E+01 rms(broyden)= 0.90761E+01 rms(prec ) = 0.10278E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6314 1.4045 0.3288 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.49818233 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400380.17659034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94590051 PAW double counting = 57936.58048330 -56286.14667608 entropy T*S EENTRO = -0.02352116 eigenvalues EBANDS = -2478.70385050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.14830105 eV energy without entropy = -497.12477989 energy(sigma->0) = -497.14046066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.8276641E+02 (-0.6644501E+01) number of electron 674.0000009 magnetization 60.3523047 augmentation part 200.8180890 magnetization 48.5108741 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.235591 electrons x Angstroem Tr[quadrupol] -14385.980910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction -10.470472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55502E+01 rms(broyden)= 0.55500E+01 rms(prec ) = 0.72942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 1.6899 0.6321 0.3830 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18013015 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -399762.01998537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.30328571 PAW double counting = 60625.37470754 -59004.02032501 entropy T*S EENTRO = -0.00708034 eigenvalues EBANDS = -2885.07039792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38189433 eV energy without entropy = -414.37481399 energy(sigma->0) = -414.37953422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.1710770E+02 (-0.4114398E+01) number of electron 674.0000009 magnetization 58.6109589 augmentation part 199.9292165 magnetization 43.8865540 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.389740 electrons x Angstroem Tr[quadrupol] -14411.329240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.167072 eV added-field ion interaction -91.948257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43269E+01 rms(broyden)= 0.43263E+01 rms(prec ) = 0.62237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 1.8384 0.6231 0.5103 0.3679 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1261.53689639 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400407.88894375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.00911675 PAW double counting = 61095.06564520 -59466.58361336 entropy T*S EENTRO = -0.02711606 eigenvalues EBANDS = -2148.26395128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.27419521 eV energy without entropy = -397.24707914 energy(sigma->0) = -397.26515652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) : 0.4334424E+01 (-0.2503147E+01) number of electron 674.0000009 magnetization 56.8931491 augmentation part 199.2979522 magnetization 40.9854822 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.654498 electrons x Angstroem Tr[quadrupol] -14424.457383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012532 eV added-field ion interaction -27.135401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47079E+01 rms(broyden)= 0.47076E+01 rms(prec ) = 0.59798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 2.1372 0.7256 0.4295 0.4295 0.1279 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.50429267 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400638.47802794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65199341 PAW double counting = 61561.33598208 -59934.38221299 entropy T*S EENTRO = -0.00887656 eigenvalues EBANDS = -1979.44069264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.93977108 eV energy without entropy = -392.93089451 energy(sigma->0) = -392.93681222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9965 total energy-change (2. order) : 0.1641233E+02 (-0.7799513E+00) number of electron 674.0000009 magnetization 55.8995396 augmentation part 200.3912021 magnetization 39.7647019 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.011189 electrons x Angstroem Tr[quadrupol] -14416.541412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.497274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30077E+01 rms(broyden)= 0.30069E+01 rms(prec ) = 0.38324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0746 0.6128 0.6128 0.3888 0.3888 0.1268 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14949553 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400447.98590918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99740266 PAW double counting = 62291.19644336 -60673.39070989 entropy T*S EENTRO = 0.01014577 eigenvalues EBANDS = -2171.38208422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52744506 eV energy without entropy = -376.53759083 energy(sigma->0) = -376.53082699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.6383704E+00 (-0.3311115E+00) number of electron 674.0000009 magnetization 55.2702321 augmentation part 200.8224041 magnetization 39.2640667 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.224767 electrons x Angstroem Tr[quadrupol] -14411.389128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 7.306966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24552E+01 rms(broyden)= 0.24552E+01 rms(prec ) = 0.31818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5996 2.0905 0.5821 0.4802 0.4802 0.4076 0.4076 0.1271 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95771299 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400329.89108414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.36782932 PAW double counting = 62125.04713797 -60506.39014494 entropy T*S EENTRO = -0.00021492 eigenvalues EBANDS = -2294.85808188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88907469 eV energy without entropy = -375.88885977 energy(sigma->0) = -375.88900305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.1454045E+01 (-0.1353382E+00) number of electron 674.0000009 magnetization 53.8700651 augmentation part 200.9099364 magnetization 38.1593706 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.256014 electrons x Angstroem Tr[quadrupol] -14408.275286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001917 eV added-field ion interaction 6.795049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16564E+01 rms(broyden)= 0.16564E+01 rms(prec ) = 0.20154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 2.1323 0.7114 0.7114 0.6084 0.4208 0.4208 0.1270 0.2391 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44535665 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400269.64589304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83778759 PAW double counting = 62136.48100728 -60518.00493475 entropy T*S EENTRO = -0.01369611 eigenvalues EBANDS = -2351.41242814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43502962 eV energy without entropy = -374.42133351 energy(sigma->0) = -374.43046425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.2548379E+01 (-0.1288813E+00) number of electron 674.0000009 magnetization 52.1086401 augmentation part 201.0403702 magnetization 36.3434341 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.348550 electrons x Angstroem Tr[quadrupol] -14402.860733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003554 eV added-field ion interaction 8.211183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12002E+01 rms(broyden)= 0.12001E+01 rms(prec ) = 0.12932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6240 2.1101 0.8754 0.8754 0.5436 0.5436 0.3646 0.3646 0.1270 0.2378 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85985434 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400161.43203028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.85624628 PAW double counting = 62214.34245697 -60596.72010934 entropy T*S EENTRO = -0.00705828 eigenvalues EBANDS = -2459.76053931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.98340872 eV energy without entropy = -376.97635044 energy(sigma->0) = -376.98105596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.5031277E+01 (-0.1089498E+00) number of electron 674.0000009 magnetization 49.2664189 augmentation part 201.0352714 magnetization 33.8324009 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.458166 electrons x Angstroem Tr[quadrupol] -14400.971289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006141 eV added-field ion interaction 25.830477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13132E+01 rms(broyden)= 0.13131E+01 rms(prec ) = 0.15688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6506 1.9670 1.1133 1.1133 0.6543 0.6543 0.3684 0.3684 0.3573 0.1270 0.2477 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.47656178 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400120.56337258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.92054132 PAW double counting = 62166.17355266 -60547.28505508 entropy T*S EENTRO = -0.01159509 eigenvalues EBANDS = -2521.60308953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.01468561 eV energy without entropy = -382.00309052 energy(sigma->0) = -382.01082058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.5394812E+01 (-0.1958408E+00) number of electron 674.0000009 magnetization 46.8416047 augmentation part 200.6602479 magnetization 32.0347498 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.583522 electrons x Angstroem Tr[quadrupol] -14401.289859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009961 eV added-field ion interaction 39.861831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10089E+01 rms(broyden)= 0.10089E+01 rms(prec ) = 0.11212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6701 1.7972 1.7972 0.9773 0.6823 0.6823 0.5811 0.3673 0.3673 0.1270 0.2532 0.2264 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.50409468 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400134.03655458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76425062 PAW double counting = 62039.93688493 -60417.95323785 entropy T*S EENTRO = -0.00333220 eigenvalues EBANDS = -2527.49937451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.40949802 eV energy without entropy = -387.40616582 energy(sigma->0) = -387.40838729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.3637384E+01 (-0.9597689E-01) number of electron 674.0000009 magnetization 44.7272285 augmentation part 200.5033775 magnetization 30.3200346 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.708079 electrons x Angstroem Tr[quadrupol] -14401.319250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014668 eV added-field ion interaction 52.595934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68968E+00 rms(broyden)= 0.68965E+00 rms(prec ) = 0.72995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 1.9615 1.9615 0.6672 0.6672 0.8489 0.7142 0.3809 0.3809 0.3709 0.1270 0.2404 0.2404 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.23349205 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400133.29213623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.26329634 PAW double counting = 62022.62460372 -60399.69482874 entropy T*S EENTRO = -0.00949186 eigenvalues EBANDS = -2543.04958819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.04688201 eV energy without entropy = -391.03739015 energy(sigma->0) = -391.04371805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.3100978E+01 (-0.4880444E-01) number of electron 674.0000009 magnetization 41.6098582 augmentation part 200.4934641 magnetization 27.8284190 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.776755 electrons x Angstroem Tr[quadrupol] -14400.416728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017651 eV added-field ion interaction 55.379608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65519E+00 rms(broyden)= 0.65519E+00 rms(prec ) = 0.72652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.1256 2.1256 0.8584 0.8584 0.6996 0.6996 0.6656 0.3849 0.3849 0.1270 0.3163 0.2458 0.2269 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.01418261 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400116.44174503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00620946 PAW double counting = 62050.81786982 -60428.16909075 entropy T*S EENTRO = -0.01354494 eigenvalues EBANDS = -2563.23951179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.14785970 eV energy without entropy = -394.13431477 energy(sigma->0) = -394.14334472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.3627434E+01 (-0.9826920E-01) number of electron 674.0000009 magnetization 38.1977082 augmentation part 200.4976617 magnetization 25.4821527 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.793889 electrons x Angstroem Tr[quadrupol] -14399.841189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018438 eV added-field ion interaction 56.601180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72194E+00 rms(broyden)= 0.72194E+00 rms(prec ) = 0.84605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 2.2890 2.2890 1.0563 1.0563 0.6871 0.6871 0.6383 0.3764 0.3764 0.4085 0.1270 0.2964 0.2421 0.2259 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.23496708 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400103.26269414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51300637 PAW double counting = 62047.17066513 -60424.72777842 entropy T*S EENTRO = -0.01710825 eigenvalues EBANDS = -2578.56412188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.77529321 eV energy without entropy = -397.75818496 energy(sigma->0) = -397.76959046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.3039733E+01 (-0.1117434E+00) number of electron 674.0000009 magnetization 35.0069589 augmentation part 200.4277638 magnetization 23.6335152 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.795071 electrons x Angstroem Tr[quadrupol] -14399.779824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018493 eV added-field ion interaction 49.568913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69498E+00 rms(broyden)= 0.69497E+00 rms(prec ) = 0.80396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 2.4914 2.4914 1.2235 1.2235 0.6678 0.6678 0.6063 0.6063 0.3771 0.3771 0.1270 0.3228 0.1826 0.2374 0.2370 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.20264505 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400108.86417604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41839475 PAW double counting = 62010.13694749 -60387.55061395 entropy T*S EENTRO = -0.01735112 eigenvalues EBANDS = -2567.01864289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.81502580 eV energy without entropy = -400.79767469 energy(sigma->0) = -400.80924210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.2725610E+01 (-0.8728842E-01) number of electron 674.0000009 magnetization 29.2676075 augmentation part 200.3315869 magnetization 19.0589585 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.727000 electrons x Angstroem Tr[quadrupol] -14400.456574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015462 eV added-field ion interaction 43.155896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59417E+00 rms(broyden)= 0.59416E+00 rms(prec ) = 0.68492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 3.7770 2.4067 1.3776 1.3776 0.6721 0.6721 0.6864 0.6864 0.3793 0.3793 0.4200 0.1270 0.2974 0.2449 0.2269 0.1826 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.79265890 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400125.31541926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.35766966 PAW double counting = 61942.85199121 -60319.85838645 entropy T*S EENTRO = -0.01575550 eigenvalues EBANDS = -2545.23116507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.54063561 eV energy without entropy = -403.52488011 energy(sigma->0) = -403.53538377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12957 total energy-change (2. order) :-0.4185923E+01 (-0.1985396E+00) number of electron 674.0000009 magnetization 26.0194236 augmentation part 200.1133705 magnetization 18.0941038 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.512185 electrons x Angstroem Tr[quadrupol] -14402.062883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007675 eV added-field ion interaction 24.291440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61931E+00 rms(broyden)= 0.61929E+00 rms(prec ) = 0.73052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 4.5112 2.4936 1.4288 1.4288 0.6788 0.6788 0.6859 0.6859 0.5378 0.3797 0.3797 0.1270 0.2981 0.2886 0.2386 0.2293 0.1826 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.93599068 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400165.40870331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19910006 PAW double counting = 61815.10377428 -60191.39218317 entropy T*S EENTRO = -0.02189551 eigenvalues EBANDS = -2488.02041251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72655858 eV energy without entropy = -407.70466307 energy(sigma->0) = -407.71926007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.1993545E+01 (-0.6282858E-01) number of electron 674.0000009 magnetization 25.0559202 augmentation part 200.0010500 magnetization 18.6798315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.317948 electrons x Angstroem Tr[quadrupol] -14403.573440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002957 eV added-field ion interaction 13.182087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64570E+00 rms(broyden)= 0.64569E+00 rms(prec ) = 0.77769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 4.4966 2.4810 1.4250 1.4250 0.6782 0.6782 0.6884 0.6884 0.5363 0.3796 0.3796 0.1270 0.3023 0.2862 0.2395 0.2289 0.1826 0.1924 0.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.83135498 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400196.02983064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64983944 PAW double counting = 61731.40962460 -60107.30377089 entropy T*S EENTRO = -0.02192622 eigenvalues EBANDS = -2447.13316543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72010327 eV energy without entropy = -409.69817705 energy(sigma->0) = -409.71279453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.2978639E+00 (-0.7365066E-02) number of electron 674.0000009 magnetization 24.2599909 augmentation part 199.9775330 magnetization 18.3222912 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.284591 electrons x Angstroem Tr[quadrupol] -14404.848436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction 22.837578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60269E+00 rms(broyden)= 0.60269E+00 rms(prec ) = 0.71683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 4.4855 2.4738 1.4218 1.4218 0.6784 0.6784 0.6918 0.6918 0.5457 0.3796 0.3796 0.2532 0.3025 0.2916 0.1270 0.2394 0.2291 0.1826 0.1924 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.48743392 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400207.51884978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40181788 PAW double counting = 61705.24148979 -60081.03897895 entropy T*S EENTRO = -0.02282891 eigenvalues EBANDS = -2445.44582206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01796722 eV energy without entropy = -409.99513831 energy(sigma->0) = -410.01035758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.4274629E+00 (-0.4176475E-02) number of electron 674.0000009 magnetization 23.6212541 augmentation part 199.9643285 magnetization 18.0870055 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.264497 electrons x Angstroem Tr[quadrupol] -14405.621871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002047 eV added-field ion interaction 26.749228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59337E+00 rms(broyden)= 0.59337E+00 rms(prec ) = 0.69641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 4.4673 2.4639 1.4158 1.4158 0.7073 0.6796 0.6796 0.6935 0.6935 0.5620 0.3797 0.3797 0.1270 0.2949 0.2949 0.2385 0.2292 0.1826 0.1921 0.2164 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.39940715 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400215.70206296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00605971 PAW double counting = 61688.75879078 -60064.54115308 entropy T*S EENTRO = -0.02215664 eigenvalues EBANDS = -2441.22208596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44543011 eV energy without entropy = -410.42327347 energy(sigma->0) = -410.43804456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.3597256E+00 (-0.2037715E-02) number of electron 674.0000009 magnetization 25.2562923 augmentation part 199.9586177 magnetization 20.0410783 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.182756 electrons x Angstroem Tr[quadrupol] -14405.397935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction 12.484488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63345E+00 rms(broyden)= 0.63345E+00 rms(prec ) = 0.76145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 4.4227 2.4129 1.9708 1.3918 1.3918 0.6837 0.6837 0.6855 0.6855 0.5252 0.5252 0.4449 0.3779 0.3779 0.1270 0.3036 0.2611 0.2415 0.2279 0.1826 0.1927 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13573590 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400220.96286112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71662987 PAW double counting = 61677.57780128 -60053.36793518 entropy T*S EENTRO = -0.01917863 eigenvalues EBANDS = -2421.76311875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80515572 eV energy without entropy = -410.78597710 energy(sigma->0) = -410.79876285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) : 0.6516765E+00 (-0.5344203E-02) number of electron 674.0000009 magnetization 28.5210839 augmentation part 199.9854994 magnetization 22.4462371 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.276404 electrons x Angstroem Tr[quadrupol] -14404.829690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002235 eV added-field ion interaction 26.304062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67726E+00 rms(broyden)= 0.67726E+00 rms(prec ) = 0.83393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 4.6622 4.0563 2.4369 1.3906 1.3906 0.8434 0.8434 0.6789 0.6789 0.6533 0.6533 0.4873 0.3788 0.3788 0.1270 0.3111 0.3111 0.2448 0.2448 0.2264 0.1826 0.1931 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.95405247 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400204.95543402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40379824 PAW double counting = 61705.23040358 -60081.09984766 entropy T*S EENTRO = -0.02025390 eigenvalues EBANDS = -2451.54396881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15347921 eV energy without entropy = -410.13322531 energy(sigma->0) = -410.14672791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13903 total energy-change (2. order) : 0.6424703E+00 (-0.1621226E-01) number of electron 674.0000009 magnetization 31.9561628 augmentation part 200.0329722 magnetization 24.1856289 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.304334 electrons x Angstroem Tr[quadrupol] -14402.399150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002710 eV added-field ion interaction 19.881765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87473E+00 rms(broyden)= 0.87472E+00 rms(prec ) = 0.11452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 6.5076 4.8869 2.5078 1.4125 1.4125 0.9366 0.9366 0.6745 0.6745 0.6560 0.6560 0.5503 0.3787 0.3787 0.1270 0.3116 0.3116 0.2868 0.2541 0.2419 0.2273 0.1826 0.1931 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.53128124 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400178.54891394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52702480 PAW double counting = 61730.74756378 -60106.68419986 entropy T*S EENTRO = -0.02799952 eigenvalues EBANDS = -2471.93353636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51100895 eV energy without entropy = -409.48300943 energy(sigma->0) = -409.50167578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12966 total energy-change (2. order) : 0.1335143E+01 (-0.9608565E-02) number of electron 674.0000009 magnetization 31.4463787 augmentation part 200.0266918 magnetization 22.0064630 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.375940 electrons x Angstroem Tr[quadrupol] -14401.075632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004135 eV added-field ion interaction 18.951401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86212E+00 rms(broyden)= 0.86211E+00 rms(prec ) = 0.11294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 6.5543 4.8816 2.5083 1.4128 1.4128 0.9364 0.9364 0.6745 0.6745 0.6567 0.6567 0.5499 0.3787 0.3787 0.1270 0.3114 0.3114 0.2869 0.2544 0.2418 0.2273 0.1826 0.1931 0.1675 0.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.59949171 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400164.35390957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.12182340 PAW double counting = 61753.50826388 -60129.35634849 entropy T*S EENTRO = -0.01639631 eigenvalues EBANDS = -2485.55656142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17586589 eV energy without entropy = -408.15946958 energy(sigma->0) = -408.17040046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.4390753E+00 (-0.4714548E-03) number of electron 674.0000009 magnetization 24.9589593 augmentation part 200.0269158 magnetization 15.7236596 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.346532 electrons x Angstroem Tr[quadrupol] -14400.945589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003513 eV added-field ion interaction 14.367157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88440E+00 rms(broyden)= 0.88440E+00 rms(prec ) = 0.11629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 5.5546 2.4505 2.4505 2.4774 1.4115 1.4115 0.9925 0.9925 0.6757 0.6757 0.6338 0.6338 0.5585 0.3785 0.3785 0.3440 0.3440 0.1270 0.3010 0.2514 0.2428 0.2274 0.1826 0.2137 0.1931 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.01586885 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400166.49412060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69788071 PAW double counting = 61747.96053234 -60123.79578231 entropy T*S EENTRO = -0.01988047 eigenvalues EBANDS = -2478.85721065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61494122 eV energy without entropy = -408.59506075 energy(sigma->0) = -408.60831440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15769 total energy-change (2. order) :-0.1568287E+01 (-0.3124976E-01) number of electron 674.0000009 magnetization 21.1758361 augmentation part 199.9638724 magnetization 15.1063389 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.116602 electrons x Angstroem Tr[quadrupol] -14403.757896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction 4.486414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94580E+00 rms(broyden)= 0.94579E+00 rms(prec ) = 0.12310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 5.7401 3.2476 3.2476 2.4867 1.4117 1.4117 1.0142 1.0142 0.6754 0.6754 0.6389 0.6389 0.5158 0.3784 0.3784 0.3805 0.3805 0.1270 0.3026 0.2599 0.2267 0.2385 0.2385 0.1826 0.1930 0.1670 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13824144 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400208.36098483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03954856 PAW double counting = 61664.60771556 -60040.22619632 entropy T*S EENTRO = -0.01746235 eigenvalues EBANDS = -2427.24186149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18322853 eV energy without entropy = -410.16576618 energy(sigma->0) = -410.17740775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14116 total energy-change (2. order) :-0.1983216E+00 (-0.6703241E-02) number of electron 674.0000009 magnetization 3.9808721 augmentation part 199.9158325 magnetization -0.7001645 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.015659 electrons x Angstroem Tr[quadrupol] -14405.445925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.555769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84318E+00 rms(broyden)= 0.84318E+00 rms(prec ) = 0.10937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 7.7588 4.6356 4.6356 2.3909 1.4032 1.4032 1.0070 1.0070 0.6755 0.6755 0.6836 0.6836 0.4671 0.4518 0.4518 0.3783 0.3783 0.1270 0.3121 0.3121 0.2855 0.2456 0.2456 0.2272 0.1826 0.1932 0.1676 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20798678 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400233.60814242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66218388 PAW double counting = 61622.89281278 -59998.28567615 entropy T*S EENTRO = -0.00700165 eigenvalues EBANDS = -2398.12148421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38155010 eV energy without entropy = -410.37454845 energy(sigma->0) = -410.37921621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17490 total energy-change (2. order) :-0.1058699E+01 (-0.1032734E+00) number of electron 674.0000009 magnetization 2.9335474 augmentation part 199.8493068 magnetization 2.4927379 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.388111 electrons x Angstroem Tr[quadrupol] -14412.404462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004407 eV added-field ion interaction -11.459125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67461E+00 rms(broyden)= 0.67458E+00 rms(prec ) = 0.77973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 10.4861 3.7461 3.7461 2.2569 1.4728 1.4728 0.8354 0.8354 0.6736 0.6736 0.7339 0.6276 0.6276 0.5321 0.5321 0.3784 0.3784 0.3510 0.3510 0.1270 0.2988 0.2566 0.2431 0.2431 0.2269 0.1931 0.1676 0.1826 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.18869413 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400327.41968004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50564787 PAW double counting = 61482.42907207 -59857.49433741 entropy T*S EENTRO = 0.00562608 eigenvalues EBANDS = -2292.53304262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44024901 eV energy without entropy = -411.44587510 energy(sigma->0) = -411.44212437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15806 total energy-change (2. order) :-0.1945927E+01 (-0.2488902E-01) number of electron 674.0000009 magnetization 9.0343250 augmentation part 199.8575232 magnetization 8.9008673 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.480417 electrons x Angstroem Tr[quadrupol] -14413.968805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006752 eV added-field ion interaction -12.751117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51596E+00 rms(broyden)= 0.51595E+00 rms(prec ) = 0.58923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 10.6222 3.3838 3.3838 2.2192 1.5811 1.5811 0.9119 0.9119 0.8948 0.8948 0.6770 0.6770 0.6052 0.6052 0.5501 0.5501 0.3785 0.3785 0.1270 0.3558 0.3068 0.3068 0.2503 0.2443 0.2443 0.2269 0.1932 0.1675 0.1826 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.89435626 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400346.58877399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56102759 PAW double counting = 61495.71769934 -59871.33138777 entropy T*S EENTRO = 0.00537755 eigenvalues EBANDS = -2271.52224623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38617635 eV energy without entropy = -413.39155390 energy(sigma->0) = -413.38796887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16169 total energy-change (2. order) :-0.1168577E+01 (-0.2781822E-01) number of electron 674.0000009 magnetization 6.9884329 augmentation part 199.8695531 magnetization 5.6877469 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.420970 electrons x Angstroem Tr[quadrupol] -14412.954557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005184 eV added-field ion interaction -9.917273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41669E+00 rms(broyden)= 0.41668E+00 rms(prec ) = 0.46755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 12.6192 3.5131 3.5131 2.1425 1.6408 1.6408 0.9796 0.9796 0.9984 0.9984 0.6762 0.6762 0.5961 0.5961 0.5315 0.5315 0.3784 0.3784 0.3858 0.1270 0.3253 0.3207 0.2750 0.2440 0.2440 0.2264 0.2337 0.1932 0.1675 0.1826 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.72976815 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400329.79144028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40858013 PAW double counting = 61561.62972761 -59937.77853059 entropy T*S EENTRO = 0.01132416 eigenvalues EBANDS = -2290.64195303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55475297 eV energy without entropy = -414.56607712 energy(sigma->0) = -414.55852769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15338 total energy-change (2. order) :-0.1009356E+01 (-0.1330732E-01) number of electron 674.0000009 magnetization 2.0794924 augmentation part 199.8912136 magnetization 1.1227090 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.506969 electrons x Angstroem Tr[quadrupol] -14414.598939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007519 eV added-field ion interaction -10.430632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35060E+00 rms(broyden)= 0.35059E+00 rms(prec ) = 0.37643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 15.6779 3.3661 3.3661 1.9813 1.7362 1.7362 1.0905 1.0905 0.9938 0.9938 0.6757 0.6757 0.5865 0.5865 0.5331 0.5331 0.5423 0.3784 0.3784 0.1270 0.3405 0.3261 0.2931 0.2486 0.2433 0.2433 0.2269 0.1932 0.1675 0.1826 0.1852 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.21407409 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400344.45207287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34710471 PAW double counting = 61568.39542647 -59945.00848240 entropy T*S EENTRO = 0.00816836 eigenvalues EBANDS = -2274.94609797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56410871 eV energy without entropy = -415.57227707 energy(sigma->0) = -415.56683150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14984 total energy-change (2. order) :-0.4478104E+00 (-0.1092979E-01) number of electron 674.0000009 magnetization 2.1882840 augmentation part 199.8691233 magnetization 2.0305120 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.628834 electrons x Angstroem Tr[quadrupol] -14416.912473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011568 eV added-field ion interaction -12.937954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32479E+00 rms(broyden)= 0.32463E+00 rms(prec ) = 0.37331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 16.5254 3.3224 3.3224 2.0028 1.7943 1.7943 1.1064 1.1064 1.0043 1.0043 0.6754 0.6754 0.6428 0.6104 0.6104 0.5095 0.5095 0.3784 0.3784 0.3489 0.3489 0.1270 0.2939 0.2939 0.2449 0.2449 0.2267 0.2362 0.1932 0.1826 0.1809 0.1674 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.70270260 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400364.29766625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78036298 PAW double counting = 61554.90204169 -59931.98281341 entropy T*S EENTRO = 0.00535912 eigenvalues EBANDS = -2251.99967672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01191908 eV energy without entropy = -416.01727821 energy(sigma->0) = -416.01370546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12511 total energy-change (2. order) :-0.2744021E+00 (-0.3151064E-02) number of electron 674.0000009 magnetization 1.9188272 augmentation part 200.0172681 magnetization 1.8635421 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.572105 electrons x Angstroem Tr[quadrupol] -14415.548503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009575 eV added-field ion interaction -32.254145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29128E+00 rms(broyden)= 0.29115E+00 rms(prec ) = 0.35339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 18.1296 3.2960 3.2960 2.1148 2.1148 1.5680 1.2543 1.2543 0.9770 0.9770 0.6765 0.6765 0.7042 0.7042 0.6163 0.5214 0.5214 0.4719 0.3785 0.3785 0.1270 0.3418 0.3313 0.3075 0.2768 0.2439 0.2433 0.2433 0.2269 0.1932 0.1826 0.1816 0.1675 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38850473 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400343.90008135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43702667 PAW double counting = 61552.78271698 -59929.99255726 entropy T*S EENTRO = 0.00453127 eigenvalues EBANDS = -2252.88423308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28632114 eV energy without entropy = -416.29085241 energy(sigma->0) = -416.28783157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12817 total energy-change (2. order) :-0.2145403E+00 (-0.3924276E-02) number of electron 674.0000009 magnetization 1.9126926 augmentation part 200.0413571 magnetization 1.9214757 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.563713 electrons x Angstroem Tr[quadrupol] -14415.276091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009296 eV added-field ion interaction -40.190533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27222E+00 rms(broyden)= 0.27221E+00 rms(prec ) = 0.35566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 18.3996 3.3954 3.3954 2.2065 2.2065 1.4456 1.3658 1.3658 0.9841 0.9841 0.6774 0.6774 0.7298 0.7298 0.5553 0.5553 0.6048 0.3784 0.3784 0.4508 0.4508 0.1270 0.3414 0.3414 0.2920 0.2920 0.2269 0.2444 0.2444 0.2399 0.1932 0.1826 0.1814 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.45239576 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400338.09209399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12218034 PAW double counting = 61589.12807232 -59966.77723194 entropy T*S EENTRO = 0.00365112 eigenvalues EBANDS = -2250.21560592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50086142 eV energy without entropy = -416.50451254 energy(sigma->0) = -416.50207846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.8500186E-01 (-0.1588179E-02) number of electron 674.0000009 magnetization 1.6149984 augmentation part 200.0442478 magnetization 1.6102391 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.567210 electrons x Angstroem Tr[quadrupol] -14414.902166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009412 eV added-field ion interaction -43.824559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23522E+00 rms(broyden)= 0.23522E+00 rms(prec ) = 0.30422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 19.2270 3.3993 3.3993 2.2545 2.2545 1.5470 1.5470 1.4291 0.9993 0.9993 0.7937 0.7937 0.6764 0.6764 0.6436 0.5454 0.5454 0.5388 0.5388 0.3784 0.3784 0.3477 0.3477 0.1270 0.3000 0.3000 0.2479 0.2426 0.2426 0.2269 0.2253 0.1932 0.1826 0.1814 0.1675 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.81825464 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400330.20160792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95310602 PAW double counting = 61611.28989614 -59989.12406816 entropy T*S EENTRO = 0.00220403 eigenvalues EBANDS = -2254.20141893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58586329 eV energy without entropy = -416.58806732 energy(sigma->0) = -416.58659796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.9525304E-01 (-0.1552982E-02) number of electron 674.0000009 magnetization 1.3427618 augmentation part 200.0681083 magnetization 1.3513313 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.563853 electrons x Angstroem Tr[quadrupol] -14414.267354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009301 eV added-field ion interaction -43.565145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19016E+00 rms(broyden)= 0.19015E+00 rms(prec ) = 0.23082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 19.9149 3.3195 3.3195 2.2563 2.2563 1.6044 1.6044 1.4461 0.9970 0.9970 0.8108 0.8108 0.6760 0.6760 0.6273 0.5860 0.5860 0.5200 0.5200 0.3784 0.3784 0.3806 0.1270 0.3294 0.3294 0.2968 0.2732 0.2442 0.2442 0.2270 0.2374 0.1932 0.1970 0.1826 0.1813 0.1675 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.07777964 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400308.96011700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73546258 PAW double counting = 61618.13850879 -59996.02382355 entropy T*S EENTRO = 0.00294921 eigenvalues EBANDS = -2275.52964690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68111633 eV energy without entropy = -416.68406554 energy(sigma->0) = -416.68209940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) :-0.1349241E+00 (-0.5208776E-03) number of electron 674.0000009 magnetization 1.0209436 augmentation part 200.0866056 magnetization 1.0652253 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.549994 electrons x Angstroem Tr[quadrupol] -14413.954751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008850 eV added-field ion interaction -42.494411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16357E+00 rms(broyden)= 0.16357E+00 rms(prec ) = 0.19976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 20.8066 3.1978 3.1978 2.3520 2.3520 1.5921 1.5921 1.4059 0.9917 0.9917 0.9140 0.9140 0.6760 0.6760 0.6937 0.6937 0.5284 0.5284 0.5224 0.5224 0.3784 0.3784 0.3477 0.3477 0.1270 0.3022 0.2914 0.2269 0.2474 0.2474 0.2436 0.2372 0.1932 0.1826 0.1814 0.1675 0.1712 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.14896488 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400297.23331840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54234103 PAW double counting = 61617.52307144 -59995.41862616 entropy T*S EENTRO = 0.00218075 eigenvalues EBANDS = -2288.25842488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81604044 eV energy without entropy = -416.81822119 energy(sigma->0) = -416.81676736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.8604540E-01 (-0.4988366E-03) number of electron 674.0000009 magnetization 1.0206345 augmentation part 200.1114693 magnetization 1.1024218 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.520446 electrons x Angstroem Tr[quadrupol] -14413.520028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007924 eV added-field ion interaction -40.211436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14403E+00 rms(broyden)= 0.14403E+00 rms(prec ) = 0.17826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 21.1552 3.1538 3.1538 2.5238 2.5238 1.5470 1.5470 1.3593 1.0915 1.0915 1.0011 1.0011 0.6765 0.6765 0.7207 0.7207 0.5405 0.5405 0.5245 0.5245 0.3784 0.3784 0.4058 0.1270 0.3525 0.3394 0.3048 0.2984 0.2491 0.2431 0.2431 0.2268 0.2293 0.1932 0.1826 0.1814 0.1675 0.1675 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.43286527 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400282.05675252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38203920 PAW double counting = 61620.83707348 -59998.79522532 entropy T*S EENTRO = 0.00249668 eigenvalues EBANDS = -2305.58235353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90208584 eV energy without entropy = -416.90458252 energy(sigma->0) = -416.90291807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.6608486E-01 (-0.4923891E-03) number of electron 674.0000009 magnetization 1.5849111 augmentation part 200.1309921 magnetization 1.6313055 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.502362 electrons x Angstroem Tr[quadrupol] -14413.502911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007383 eV added-field ion interaction -25.324434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10060E+00 rms(broyden)= 0.10060E+00 rms(prec ) = 0.11612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 20.9464 3.1563 3.1563 2.5505 2.5505 1.6552 1.6552 1.4037 1.1875 1.1875 1.0252 1.0252 0.6766 0.6766 0.7400 0.7400 0.5464 0.5464 0.5482 0.5482 0.5420 0.3784 0.3784 0.3492 0.3492 0.1270 0.3106 0.2978 0.2753 0.2442 0.2442 0.2408 0.2269 0.2319 0.1932 0.1826 0.1814 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.32040877 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400263.57282775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23016688 PAW double counting = 61628.85204038 -60006.89098404 entropy T*S EENTRO = 0.00198281 eigenvalues EBANDS = -2338.78672865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96817070 eV energy without entropy = -416.97015351 energy(sigma->0) = -416.96883164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) :-0.1703121E+00 (-0.5028999E-03) number of electron 674.0000009 magnetization 1.9090680 augmentation part 200.1446132 magnetization 1.8093529 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.438951 electrons x Angstroem Tr[quadrupol] -14412.367952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005637 eV added-field ion interaction -26.056835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81230E-01 rms(broyden)= 0.81228E-01 rms(prec ) = 0.91825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 21.0432 3.1341 3.1341 2.4846 2.4846 1.9291 1.9291 1.4052 1.2632 1.2632 1.0268 1.0268 0.6765 0.6765 0.7872 0.7872 0.5369 0.5369 0.5741 0.5741 0.5561 0.3784 0.3784 0.4371 0.3467 0.3467 0.1270 0.3038 0.2940 0.2782 0.2448 0.2432 0.2432 0.2268 0.2293 0.1932 0.1826 0.1814 0.1675 0.1675 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.58975309 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400241.62435653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98627436 PAW double counting = 61638.04947307 -60016.14358224 entropy T*S EENTRO = 0.00187471 eigenvalues EBANDS = -2359.87569018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13848282 eV energy without entropy = -417.14035753 energy(sigma->0) = -417.13910772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.9908404E-01 (-0.5316109E-03) number of electron 674.0000009 magnetization 1.4307982 augmentation part 200.1617266 magnetization 1.2251413 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.372907 electrons x Angstroem Tr[quadrupol] -14411.189396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004068 eV added-field ion interaction -23.248997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68051E-01 rms(broyden)= 0.68049E-01 rms(prec ) = 0.72210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 21.4632 3.1143 3.1143 2.5260 2.5260 2.2720 2.2720 1.4157 1.3431 1.3431 1.0216 1.0216 0.8364 0.8364 0.6764 0.6764 0.6523 0.6523 0.5346 0.5346 0.5352 0.5352 0.3784 0.3784 0.3513 0.3513 0.3511 0.1270 0.3066 0.2979 0.2586 0.2443 0.2443 0.2398 0.2268 0.2309 0.1932 0.1826 0.1814 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.39916066 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400214.54138215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79092594 PAW double counting = 61644.21893096 -60022.36473574 entropy T*S EENTRO = 0.00171100 eigenvalues EBANDS = -2389.61994843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23756686 eV energy without entropy = -417.23927786 energy(sigma->0) = -417.23813719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.1238720E+00 (-0.6765817E-03) number of electron 674.0000009 magnetization 0.9950839 augmentation part 200.1867723 magnetization 0.8412904 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.309811 electrons x Angstroem Tr[quadrupol] -14410.237666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002808 eV added-field ion interaction -13.769106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47004E-01 rms(broyden)= 0.47002E-01 rms(prec ) = 0.49154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 21.8187 3.9174 3.1264 3.1264 2.6427 2.6427 1.7436 1.7436 1.3480 1.3480 1.0167 1.0167 0.6764 0.6764 0.8102 0.8102 0.7660 0.7660 0.5386 0.5386 0.5570 0.5570 0.4589 0.3784 0.3784 0.3535 0.3535 0.1270 0.3035 0.2997 0.2914 0.2533 0.2449 0.2449 0.2388 0.2268 0.2298 0.1932 0.1826 0.1814 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.88031182 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400183.11578692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54938617 PAW double counting = 61647.30535116 -60025.52050435 entropy T*S EENTRO = 0.00152525 eigenvalues EBANDS = -2430.33949285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36143881 eV energy without entropy = -417.36296407 energy(sigma->0) = -417.36194723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12087 total energy-change (2. order) :-0.2057905E-01 (-0.7930616E-03) number of electron 674.0000009 magnetization 1.0955265 augmentation part 200.2127611 magnetization 0.9847072 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220321 electrons x Angstroem Tr[quadrupol] -14408.799666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -7.819777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38535E-01 rms(broyden)= 0.38530E-01 rms(prec ) = 0.41811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 21.7477 4.6549 3.1278 3.1278 2.7047 2.7047 1.7819 1.7819 1.3527 1.3527 1.0138 1.0138 0.9284 0.7969 0.7969 0.6764 0.6764 0.6314 0.6314 0.5406 0.5406 0.5467 0.5467 0.3784 0.3784 0.3632 0.3632 0.3518 0.1270 0.3114 0.2914 0.2882 0.2454 0.2454 0.2458 0.2390 0.2268 0.2297 0.1932 0.1826 0.1814 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83102861 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400147.16757353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42634057 PAW double counting = 61654.14282685 -60032.42678009 entropy T*S EENTRO = 0.00083517 eigenvalues EBANDS = -2472.06646635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38201787 eV energy without entropy = -417.38285304 energy(sigma->0) = -417.38229626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.1080267E-01 (-0.4293182E-03) number of electron 674.0000009 magnetization 0.4534005 augmentation part 200.2189257 magnetization 0.3006588 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.161906 electrons x Angstroem Tr[quadrupol] -14407.834940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000767 eV added-field ion interaction -4.780339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42154E-01 rms(broyden)= 0.42152E-01 rms(prec ) = 0.44249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 22.1058 3.7890 3.0402 3.0402 2.5674 2.5674 1.5879 1.5879 0.9606 0.9606 0.8867 0.8867 0.8321 0.7620 0.5271 0.5271 0.5685 0.5685 0.5712 0.5407 0.4314 0.4314 0.1237 0.3547 0.3305 0.3305 0.3090 0.2917 0.1640 0.1675 0.1784 0.1784 0.1822 0.1938 0.2765 0.2455 0.2455 0.2281 0.2307 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87111949 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400126.08445284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38502716 PAW double counting = 61663.51707383 -60041.83542488 entropy T*S EENTRO = 0.00125367 eigenvalues EBANDS = -2496.12518785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39282053 eV energy without entropy = -417.39407420 energy(sigma->0) = -417.39323842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11946 total energy-change (2. order) :-0.1227359E+00 (-0.7653291E-03) number of electron 674.0000009 magnetization 0.2117338 augmentation part 200.2081628 magnetization 0.2012218 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.197143 electrons x Angstroem Tr[quadrupol] -14408.179525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001137 eV added-field ion interaction -6.408925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28743E-01 rms(broyden)= 0.28741E-01 rms(prec ) = 0.34184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 22.0880 4.8718 3.0379 3.0379 2.7085 2.4004 1.6720 1.6720 0.9594 0.9594 1.0931 0.8901 0.8901 0.7434 0.5292 0.5292 0.6009 0.6009 0.5624 0.5624 0.4417 0.4417 0.3992 0.1286 0.3519 0.3260 0.3260 0.2966 0.2926 0.1640 0.1675 0.1794 0.1794 0.1823 0.1937 0.2747 0.2445 0.2445 0.2277 0.2304 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.24216345 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400135.59708846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30890361 PAW double counting = 61656.60112600 -60034.86231026 entropy T*S EENTRO = 0.00122559 eigenvalues EBANDS = -2485.08734721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51555639 eV energy without entropy = -417.51678198 energy(sigma->0) = -417.51596492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.6493915E-01 (-0.4476745E-03) number of electron 674.0000009 magnetization 0.0630374 augmentation part 200.2051391 magnetization 0.0797025 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.171783 electrons x Angstroem Tr[quadrupol] -14407.524410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000863 eV added-field ion interaction -5.584503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21802E-01 rms(broyden)= 0.21801E-01 rms(prec ) = 0.26716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 22.1257 6.4490 3.0370 3.0370 2.8910 1.7808 1.7808 1.7079 1.7079 0.9641 0.9641 0.8866 0.8866 0.8028 0.5308 0.5308 0.7022 0.5469 0.5469 0.5815 0.5268 0.4290 0.4290 0.3772 0.1321 0.3353 0.3353 0.3173 0.3001 0.2912 0.1640 0.1675 0.1798 0.1798 0.1823 0.1936 0.2725 0.2446 0.2446 0.2277 0.2301 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06685878 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400123.59338256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23564620 PAW double counting = 61660.44042429 -60038.69675744 entropy T*S EENTRO = 0.00119394 eigenvalues EBANDS = -2497.91224965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58049554 eV energy without entropy = -417.58168948 energy(sigma->0) = -417.58089352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.5537043E-01 (-0.2910391E-03) number of electron 674.0000009 magnetization -0.0428586 augmentation part 200.2003112 magnetization -0.0159713 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.159754 electrons x Angstroem Tr[quadrupol] -14406.731120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction -11.866491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19688E-01 rms(broyden)= 0.19687E-01 rms(prec ) = 0.24215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 22.2484 7.3829 3.0373 3.0373 2.9143 1.9485 1.9485 1.6969 1.6969 0.9634 0.9634 0.8891 0.8891 0.8329 0.7773 0.5291 0.5291 0.5428 0.5428 0.5758 0.5758 0.4385 0.4385 0.4258 0.1376 0.3547 0.3364 0.3227 0.3227 0.2907 0.2898 0.1640 0.1675 0.1817 0.1817 0.1825 0.1934 0.2710 0.2449 0.2449 0.2380 0.2294 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78498733 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400116.47054810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18169740 PAW double counting = 61662.79857568 -60041.04512890 entropy T*S EENTRO = 0.00114997 eigenvalues EBANDS = -2498.76437025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63586597 eV energy without entropy = -417.63701594 energy(sigma->0) = -417.63624929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.3538434E-01 (-0.1225528E-03) number of electron 674.0000009 magnetization -0.1538852 augmentation part 200.1989959 magnetization -0.1144602 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.162842 electrons x Angstroem Tr[quadrupol] -14406.744018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -8.694848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15645E-01 rms(broyden)= 0.15644E-01 rms(prec ) = 0.18066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 22.3837 8.0648 3.0293 3.0293 2.8705 2.0405 2.0405 1.7030 1.7030 0.9624 0.9624 1.0744 0.9082 0.9082 0.8197 0.5343 0.5343 0.5885 0.5885 0.5688 0.5688 0.5147 0.4316 0.4316 0.3816 0.1380 0.3477 0.3280 0.3280 0.3040 0.1640 0.1675 0.1819 0.1819 0.1823 0.1934 0.2880 0.2838 0.2702 0.2450 0.2450 0.2380 0.2277 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95660121 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400113.66169458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14587605 PAW double counting = 61662.76841463 -60041.01051103 entropy T*S EENTRO = 0.00115693 eigenvalues EBANDS = -2504.74886442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67125031 eV energy without entropy = -417.67240724 energy(sigma->0) = -417.67163595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.3785529E-01 (-0.7564935E-04) number of electron 674.0000009 magnetization -0.2132110 augmentation part 200.2003365 magnetization -0.1570677 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.178266 electrons x Angstroem Tr[quadrupol] -14406.788345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000930 eV added-field ion interaction -7.922772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14112E-01 rms(broyden)= 0.14111E-01 rms(prec ) = 0.14756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 17.4748 5.4866 3.0804 3.0804 2.4338 2.4338 2.0433 1.2414 1.1452 1.1452 0.8753 0.8753 0.8596 0.7232 0.6817 0.6817 0.4937 0.4937 0.5659 0.5659 0.4840 0.0792 0.3828 0.3756 0.3339 0.3173 0.1639 0.1671 0.1787 0.1787 0.1922 0.2115 0.2993 0.2875 0.2808 0.2666 0.2294 0.2466 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72852408 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400113.11559094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10202332 PAW double counting = 61660.18131488 -60038.42162707 entropy T*S EENTRO = 0.00111788 eigenvalues EBANDS = -2506.06263864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70910560 eV energy without entropy = -417.71022348 energy(sigma->0) = -417.70947823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.2160067E-01 (-0.2678756E-04) number of electron 674.0000009 magnetization -0.0496705 augmentation part 200.2016312 magnetization 0.0146974 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.189499 electrons x Angstroem Tr[quadrupol] -14406.884918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -7.291227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14442E-01 rms(broyden)= 0.14442E-01 rms(prec ) = 0.15428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 17.2772 5.7595 3.1428 3.1428 2.4393 2.4393 2.0541 1.3501 1.1274 1.1274 0.8818 0.8818 0.8888 0.7761 0.6912 0.6591 0.6420 0.5893 0.5040 0.5040 0.4905 0.0787 0.3885 0.3885 0.3628 0.3328 0.1639 0.1672 0.1779 0.1779 0.1922 0.2104 0.2978 0.2978 0.2868 0.2809 0.2296 0.2420 0.2420 0.2473 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35994746 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400114.33191211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08315360 PAW double counting = 61658.00608833 -60036.24162429 entropy T*S EENTRO = 0.00116704 eigenvalues EBANDS = -2505.48529720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73070627 eV energy without entropy = -417.73187331 energy(sigma->0) = -417.73109528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.3412942E-01 (-0.4001857E-04) number of electron 674.0000009 magnetization 0.0211424 augmentation part 200.1992650 magnetization 0.0445781 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190554 electrons x Angstroem Tr[quadrupol] -14406.791458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction -7.331800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82348E-02 rms(broyden)= 0.82345E-02 rms(prec ) = 0.10730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 17.5590 6.5062 3.1511 3.1511 2.3900 2.3900 2.3883 1.8045 1.1469 1.1469 0.8647 0.8647 0.8735 0.8735 0.7688 0.6885 0.6885 0.5544 0.5544 0.5317 0.4625 0.4625 0.0770 0.4283 0.3781 0.3446 0.1639 0.1672 0.1724 0.1799 0.1920 0.2099 0.3184 0.2988 0.2988 0.2857 0.2739 0.2296 0.2510 0.2418 0.2418 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31936279 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400113.45614746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05519094 PAW double counting = 61659.31942325 -60037.55228088 entropy T*S EENTRO = 0.00106760 eigenvalues EBANDS = -2506.32922284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76483569 eV energy without entropy = -417.76590329 energy(sigma->0) = -417.76519156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.3869421E-01 (-0.2589305E-04) number of electron 674.0000009 magnetization 0.0447489 augmentation part 200.1986912 magnetization 0.0460250 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.195901 electrons x Angstroem Tr[quadrupol] -14406.764242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction -7.537529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60699E-02 rms(broyden)= 0.60695E-02 rms(prec ) = 0.76217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 17.5711 8.0871 3.1691 3.1691 2.4891 2.4738 2.4738 1.8205 1.1852 1.1852 0.8963 0.8963 0.8612 0.8612 0.8339 0.7044 0.6369 0.6369 0.5929 0.5194 0.4518 0.4518 0.0683 0.4181 0.3991 0.3558 0.1639 0.1673 0.1703 0.1804 0.3306 0.1917 0.2076 0.3187 0.3014 0.2930 0.2747 0.2747 0.2296 0.2416 0.2416 0.2456 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11357369 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400113.56137315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02155217 PAW double counting = 61658.60013661 -60036.82801086 entropy T*S EENTRO = 0.00107651 eigenvalues EBANDS = -2506.02825578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80352990 eV energy without entropy = -417.80460641 energy(sigma->0) = -417.80388874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9562 total energy-change (2. order) :-0.1209548E-01 (-0.1285368E-04) number of electron 674.0000009 magnetization 0.0448514 augmentation part 200.1985187 magnetization 0.0378155 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.199395 electrons x Angstroem Tr[quadrupol] -14406.753201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001163 eV added-field ion interaction -7.671984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36452E-02 rms(broyden)= 0.36448E-02 rms(prec ) = 0.40628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 17.5589 9.0165 3.1558 3.1558 2.5488 2.5024 2.5024 1.8151 1.1721 1.1721 0.9345 0.9345 1.0237 0.7725 0.7725 0.7375 0.6017 0.6017 0.6281 0.5959 0.5114 0.4631 0.4631 0.0604 0.4278 0.3876 0.3478 0.1639 0.1672 0.1700 0.1808 0.1917 0.2065 0.3195 0.3134 0.3005 0.2936 0.2711 0.2711 0.2295 0.2415 0.2415 0.2477 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97907827 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400113.65584751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01037650 PAW double counting = 61657.98503979 -60036.20786353 entropy T*S EENTRO = 0.00111265 eigenvalues EBANDS = -2505.80529246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81562538 eV energy without entropy = -417.81673803 energy(sigma->0) = -417.81599627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8174 total energy-change (2. order) :-0.1947347E-02 (-0.4040400E-05) number of electron 674.0000009 magnetization 0.0257241 augmentation part 200.1987029 magnetization 0.0180716 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.202416 electrons x Angstroem Tr[quadrupol] -14406.780070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction -7.788208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32875E-02 rms(broyden)= 0.32873E-02 rms(prec ) = 0.36218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 13.7861 8.7445 2.7041 2.7041 2.5193 2.5193 1.6761 1.6761 1.2816 0.8275 0.8275 0.9567 0.7924 0.7924 0.7109 0.7109 0.0526 0.4868 0.4868 0.5353 0.4827 0.3875 0.3875 0.3852 0.1639 0.1669 0.1695 0.1815 0.1933 0.3252 0.3139 0.2994 0.2953 0.2747 0.2681 0.2293 0.2393 0.2441 0.2441 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86281908 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400114.25288262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00838056 PAW double counting = 61657.76480650 -60035.98718696 entropy T*S EENTRO = 0.00111490 eigenvalues EBANDS = -2505.09239509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81757273 eV energy without entropy = -417.81868763 energy(sigma->0) = -417.81794436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7378 total energy-change (2. order) :-0.9354986E-03 (-0.2521123E-05) number of electron 674.0000009 magnetization 0.0299955 augmentation part 200.1989282 magnetization 0.0258949 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.207659 electrons x Angstroem Tr[quadrupol] -14406.871916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -7.370375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21146E-02 rms(broyden)= 0.21142E-02 rms(prec ) = 0.24536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 13.7712 9.1332 2.7509 2.7509 2.6404 2.6404 1.9086 1.5509 0.8559 0.8559 1.1232 1.1232 0.8372 0.8091 0.8091 0.7132 0.0535 0.5755 0.4697 0.4697 0.5195 0.4914 0.4160 0.3854 0.3501 0.1640 0.1670 0.1695 0.1815 0.1932 0.3196 0.3019 0.2953 0.2749 0.2680 0.2680 0.2293 0.2364 0.2446 0.2446 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28058847 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400115.48405009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00706841 PAW double counting = 61657.42096988 -60035.64543924 entropy T*S EENTRO = 0.00112196 eigenvalues EBANDS = -2504.27653852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81850823 eV energy without entropy = -417.81963019 energy(sigma->0) = -417.81888222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7108 total energy-change (2. order) :-0.9117851E-03 (-0.1688752E-05) number of electron 674.0000009 magnetization 0.0026676 augmentation part 200.1983971 magnetization -0.0031529 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.211095 electrons x Angstroem Tr[quadrupol] -14406.910395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001304 eV added-field ion interaction -7.492329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17522E-02 rms(broyden)= 0.17518E-02 rms(prec ) = 0.19495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 14.1341 9.3088 2.7464 2.7464 3.0909 2.5117 1.9567 1.5718 1.2048 1.2048 0.8695 0.8695 1.0868 0.8055 0.8055 0.6613 0.6613 0.6099 0.0561 0.4690 0.4690 0.5126 0.4594 0.4155 0.3862 0.3456 0.1641 0.1666 0.1691 0.1815 0.1933 0.3194 0.3017 0.2954 0.2738 0.2683 0.2292 0.2570 0.2370 0.2475 0.2457 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.15859297 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400116.43026405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00750648 PAW double counting = 61657.57294988 -60035.79898220 entropy T*S EENTRO = 0.00111178 eigenvalues EBANDS = -2503.20810577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81942001 eV energy without entropy = -417.82053179 energy(sigma->0) = -417.81979060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6901 total energy-change (2. order) :-0.6392974E-03 (-0.1452260E-05) number of electron 674.0000009 magnetization -0.0104026 augmentation part 200.1984217 magnetization -0.0110066 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.215234 electrons x Angstroem Tr[quadrupol] -14406.627828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001355 eV added-field ion interaction -14.060989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82145E-03 rms(broyden)= 0.82075E-03 rms(prec ) = 0.95442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 14.4144 9.3580 3.4588 2.7224 2.7224 2.4849 1.9531 1.5715 1.4978 1.2574 1.2574 0.8677 0.8677 0.8092 0.8092 0.6735 0.6735 0.6400 0.0600 0.4682 0.4682 0.5240 0.4777 0.4147 0.3966 0.3748 0.3454 0.1640 0.1667 0.1690 0.1814 0.1927 0.3188 0.3019 0.2954 0.2739 0.2669 0.2290 0.2330 0.2524 0.2449 0.2449 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.58988165 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400117.37532184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00780861 PAW double counting = 61657.35845796 -60035.58587916 entropy T*S EENTRO = 0.00111548 eigenvalues EBANDS = -2495.69389291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82005931 eV energy without entropy = -417.82117479 energy(sigma->0) = -417.82043114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6671 total energy-change (2. order) :-0.3364393E-03 (-0.9295946E-06) number of electron 674.0000009 magnetization -0.0105846 augmentation part 200.1984598 magnetization -0.0085142 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.218365 electrons x Angstroem Tr[quadrupol] -14406.521166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction -16.871637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92442E-03 rms(broyden)= 0.92388E-03 rms(prec ) = 0.11315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 14.4801 9.3478 3.7691 2.7353 2.7353 2.4586 2.0317 1.7444 1.5859 1.2382 1.2382 0.8696 0.8696 0.9119 0.8014 0.7473 0.6785 0.6785 0.6181 0.4655 0.4655 0.5119 0.0668 0.4431 0.4184 0.3910 0.3447 0.3447 0.1640 0.1666 0.1695 0.1815 0.1928 0.3187 0.3003 0.2962 0.2739 0.2671 0.2287 0.2314 0.2517 0.2463 0.2463 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.77919304 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400118.04949937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00823677 PAW double counting = 61657.21648455 -60035.44540045 entropy T*S EENTRO = 0.00111890 eigenvalues EBANDS = -2492.20830009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82039575 eV energy without entropy = -417.82151465 energy(sigma->0) = -417.82076872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5094 total energy-change (2. order) :-0.1714992E-03 (-0.3982530E-06) number of electron 674.0000009 magnetization -0.0038241 augmentation part 200.1984493 magnetization -0.0017354 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.219807 electrons x Angstroem Tr[quadrupol] -14406.535841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -16.983013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71223E-03 rms(broyden)= 0.71166E-03 rms(prec ) = 0.80897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 11.8691 5.4000 3.7264 1.8271 1.8271 2.1555 2.1555 1.5141 1.5141 1.1789 1.1789 0.7951 0.7951 0.7944 0.7944 0.7138 0.7138 0.5437 0.5437 0.5949 0.5121 0.0712 0.3941 0.3780 0.3577 0.1638 0.1666 0.1768 0.1820 0.3212 0.3154 0.3012 0.2884 0.2740 0.2666 0.2306 0.2320 0.2528 0.2409 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.66779878 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400118.45816538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00854144 PAW double counting = 61657.10688650 -60035.33623685 entropy T*S EENTRO = 0.00112310 eigenvalues EBANDS = -2491.68828572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82056725 eV energy without entropy = -417.82169035 energy(sigma->0) = -417.82094161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4509 total energy-change (2. order) :-0.1168044E-03 (-0.2327404E-06) number of electron 674.0000009 magnetization -0.0020880 augmentation part 200.1982812 magnetization -0.0013997 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.220584 electrons x Angstroem Tr[quadrupol] -14406.577835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001423 eV added-field ion interaction -16.384911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44112E-03 rms(broyden)= 0.44024E-03 rms(prec ) = 0.52258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 11.8793 5.4039 3.9184 1.8410 1.8410 2.2571 2.2571 1.5489 1.5489 1.1356 1.1356 0.7873 0.7873 0.8620 0.8620 0.7053 0.7053 0.5474 0.5474 0.6006 0.5104 0.0662 0.3975 0.3763 0.3664 0.3633 0.1638 0.1668 0.1755 0.1813 0.3217 0.3185 0.2995 0.2877 0.2738 0.2665 0.2526 0.2423 0.2423 0.2303 0.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26589115 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400118.75063825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00904966 PAW double counting = 61657.11074486 -60035.34007923 entropy T*S EENTRO = 0.00111997 eigenvalues EBANDS = -2491.99454312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82068405 eV energy without entropy = -417.82180402 energy(sigma->0) = -417.82105738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4145 total energy-change (2. order) :-0.6496695E-04 (-0.1332539E-06) number of electron 674.0000009 magnetization 0.0030994 augmentation part 200.1981917 magnetization 0.0033430 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.220892 electrons x Angstroem Tr[quadrupol] -14406.616068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001427 eV added-field ion interaction -15.748736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33314E-03 rms(broyden)= 0.33199E-03 rms(prec ) = 0.38834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 11.8566 5.4999 4.3349 2.3533 2.3533 1.8771 1.8771 1.5729 1.5729 1.1697 1.0979 1.0979 0.7925 0.7925 0.8101 0.7144 0.7144 0.5449 0.5449 0.5890 0.5890 0.0640 0.5021 0.3940 0.3751 0.3558 0.1638 0.1668 0.1750 0.1813 0.1971 0.3217 0.3183 0.2985 0.2923 0.2298 0.2752 0.2678 0.2630 0.2429 0.2429 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.90206162 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400118.90814924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00930424 PAW double counting = 61657.10340099 -60035.33250578 entropy T*S EENTRO = 0.00112233 eigenvalues EBANDS = -2492.47375408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82074902 eV energy without entropy = -417.82187135 energy(sigma->0) = -417.82112313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5090 total energy-change (2. order) :-0.8468101E-04 (-0.1915290E-06) number of electron 674.0000009 magnetization 0.0027511 augmentation part 200.1980965 magnetization 0.0019307 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.221493 electrons x Angstroem Tr[quadrupol] -14406.658230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001435 eV added-field ion interaction -15.130709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36109E-03 rms(broyden)= 0.36003E-03 rms(prec ) = 0.40323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 11.9116 5.3309 4.5062 2.3805 2.3805 1.8722 1.8722 1.5900 1.5900 1.2885 1.1174 1.1174 0.8121 0.8121 0.7969 0.7260 0.7260 0.6642 0.6180 0.5472 0.5472 0.5093 0.0644 0.3900 0.3900 0.3550 0.3424 0.1637 0.1669 0.1745 0.1774 0.1811 0.3181 0.2987 0.2987 0.2918 0.2237 0.2309 0.2734 0.2666 0.2432 0.2432 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.52008101 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400119.17957116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00979054 PAW double counting = 61657.09040787 -60035.31906125 entropy T*S EENTRO = 0.00112246 eigenvalues EBANDS = -2492.82137406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82083370 eV energy without entropy = -417.82195616 energy(sigma->0) = -417.82120785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3041 total energy-change (2. order) :-0.3365667E-04 (-0.5220865E-07) number of electron 674.0000009 magnetization 0.0017204 augmentation part 200.1981067 magnetization 0.0010043 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.221724 electrons x Angstroem Tr[quadrupol] -14406.695979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001438 eV added-field ion interaction -14.484995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25017E-03 rms(broyden)= 0.24866E-03 rms(prec ) = 0.28308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 11.9143 5.0423 5.0423 1.8581 1.8581 2.4095 2.4095 1.5990 1.5990 1.6000 1.3384 0.8276 0.8276 0.9619 0.8568 0.8568 0.7198 0.7198 0.5485 0.5485 0.6246 0.5641 0.0648 0.4934 0.3968 0.3829 0.3579 0.1637 0.1669 0.1742 0.1742 0.1811 0.2094 0.3233 0.3174 0.2992 0.2917 0.2307 0.2428 0.2428 0.2480 0.2757 0.2666 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.16579254 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400119.30132235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00981973 PAW double counting = 61657.03960833 -60035.26804756 entropy T*S EENTRO = 0.00112284 eigenvalues EBANDS = -2493.34561179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82086736 eV energy without entropy = -417.82199020 energy(sigma->0) = -417.82124164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3476 total energy-change (2. order) :-0.3393372E-04 (-0.7551783E-07) number of electron 674.0000009 magnetization 0.0011119 augmentation part 200.1980859 magnetization 0.0006571 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.222073 electrons x Angstroem Tr[quadrupol] -14406.700927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -14.507748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22525E-03 rms(broyden)= 0.22356E-03 rms(prec ) = 0.27273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 11.9584 7.8707 3.8032 2.7420 2.1529 2.1529 1.7748 1.4303 1.3021 1.0175 0.7133 0.7133 0.8042 0.8042 0.7118 0.7118 0.6597 0.6076 0.5466 0.4397 0.4397 0.0817 0.3930 0.3764 0.3700 0.1637 0.1664 0.1884 0.1759 0.2029 0.3126 0.3126 0.3014 0.2270 0.2804 0.2804 0.2670 0.2560 0.2401 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.14303493 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400119.46299969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00998877 PAW double counting = 61656.97962047 -60035.20767974 entropy T*S EENTRO = 0.00112074 eigenvalues EBANDS = -2493.16175767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82090129 eV energy without entropy = -417.82202203 energy(sigma->0) = -417.82127487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) :-0.9557181E-05 (-0.3792669E-07) number of electron 674.0000009 magnetization 0.0011119 augmentation part 200.1980859 magnetization 0.0006571 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.222123 electrons x Angstroem Tr[quadrupol] -14406.701947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -14.511021 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.13976065 Ewald energy TEWEN = 350177.92713759 -Hartree energ DENC = -400119.51240516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01000336 PAW double counting = 61656.96532825 -60035.19337522 entropy T*S EENTRO = 0.00112190 eigenvalues EBANDS = -2493.10911553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82091085 eV energy without entropy = -417.82203275 energy(sigma->0) = -417.82128482 -------------------------------------------------------------------------------------------------------- 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 -73.7814 2 -73.7749 3 -73.7888 4 -73.7680 5 -73.7872 6 -73.7604 7 -73.7785 8 -73.7840 9 -73.7569 10 -73.7743 11 -73.7704 12 -73.7744 13 -73.7618 14 -73.7621 15 -73.7772 16 -73.7689 17 -74.2923 18 -74.2930 19 -74.3014 20 -74.2887 21 -74.2867 22 -74.2934 23 -74.2918 24 -74.2762 25 -74.2970 26 -74.3033 27 -74.2841 28 -74.2730 29 -74.3052 30 -74.2937 31 -74.2659 32 -74.3021 33 -74.3061 34 -74.2698 35 -74.3144 36 -74.2898 37 -74.2724 38 -74.2869 39 -74.2866 40 -74.2806 41 -74.2917 42 -74.3034 43 -74.3040 44 -74.2851 45 -74.2855 46 -74.2911 47 -74.2919 48 -74.2779 49 -73.9454 50 -73.7404 51 -73.9381 52 -73.7521 53 -73.7813 54 -73.7951 55 -73.7832 56 -73.8011 57 -73.7526 58 -73.7743 59 -73.7860 60 -73.7838 61 -73.8083 62 -73.7682 63 -73.8097 64 -73.7999 65 -40.8648 66 -40.6899 67 -39.9178 68 -40.3066 69 -77.4490 70 -76.8071 71 -76.7184 72 -76.6927 73 -94.9729 E-fermi : -0.1303 XC(G=0): -5.1738 alpha+bet : -5.4053 Fermi energy: -0.1303471461 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4945 1.00000 2 -21.9506 1.00000 3 -21.2396 1.00000 4 -21.0517 1.00000 5 -10.6463 1.00000 6 -9.7149 1.00000 7 -9.6808 1.00000 8 -9.0664 1.00000 9 -8.3609 1.00000 10 -7.8838 1.00000 11 -7.8784 1.00000 12 -7.8750 1.00000 13 -7.8723 1.00000 14 -7.8690 1.00000 15 -7.8643 1.00000 16 -7.2820 1.00000 17 -7.2143 1.00000 18 -7.1925 1.00000 19 -6.9480 1.00000 20 -6.9456 1.00000 21 -6.9425 1.00000 22 -6.8098 1.00000 23 -6.8033 1.00000 24 -6.8019 1.00000 25 -6.8004 1.00000 26 -6.7961 1.00000 27 -6.7913 1.00000 28 -6.7838 1.00000 29 -6.7819 1.00000 30 -6.7808 1.00000 31 -6.7442 1.00000 32 -6.7277 1.00000 33 -6.4848 1.00000 34 -6.3425 1.00000 35 -6.3382 1.00000 36 -6.3320 1.00000 37 -6.0551 1.00000 38 -6.0484 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61762 E6 (eV) : -19.8847 E8 (eV) : -17.7329 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 385894.63949385114.42056************ -287.09677 111.82439 156.93276 Hartree396121.09709395487.54340************ -151.82135 99.05884 167.26302 E(xc) -2989.91752 -2990.41467 -3009.88965 -0.52789 0.04593 -0.15368 Local ************************800124.41906 416.08287 -206.23862 -325.41317 n-local 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0.652E+01 -.234E+01 0.106E-03 -.113E-03 0.301E-02 ----------------------------------------------------------------------------------------------- -.340E+02 0.745E+01 0.688E+01 0.426E-12 -.199E-12 -.107E-10 0.340E+02 -.745E+01 -.650E+01 0.610E-03 0.357E-03 -.382E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04391 6.38465 29.04890 0.003950 0.000340 0.009825 9.65961 8.78279 29.04462 0.003345 -0.001628 0.015651 8.27601 6.38576 29.04994 -0.002680 -0.003939 -0.005247 6.88817 8.78544 29.04129 -0.000553 0.002910 0.006421 12.43201 3.98249 0.00538 0.001354 0.000954 0.016777 11.04559 1.58464 29.04889 0.005113 -0.001513 0.001285 9.66100 3.98252 29.04485 0.000435 -0.002691 0.008059 2.73193 1.58544 0.00739 -0.002553 -0.004003 0.017497 15.20163 8.78654 29.04187 -0.000987 -0.005247 0.005365 13.81475 6.38346 29.05128 0.005530 0.000968 0.010779 12.43106 8.78365 29.04411 0.000215 -0.000422 0.011507 5.50182 6.38532 29.04841 -0.004925 -0.004489 -0.001531 8.27574 1.58122 29.04731 -0.005895 -0.001993 0.004695 6.88800 3.98181 29.04671 -0.001675 -0.001816 0.007059 5.50009 1.58138 0.00344 0.008191 -0.000204 0.014849 4.11385 3.98171 0.00438 0.003673 0.000828 0.021474 12.43098 7.17941 2.29255 0.009343 0.004703 -0.005481 11.04821 4.78145 2.29427 0.008802 0.000842 -0.007638 9.66223 7.18113 2.29847 -0.001530 -0.000820 -0.018973 13.82250 4.77790 2.31140 -0.001441 0.010989 -0.016107 11.04497 9.58075 2.29356 0.006907 0.004660 -0.003407 4.11980 2.38647 2.31943 0.001143 -0.002998 -0.019712 8.27898 9.58359 2.29044 -0.003400 0.010033 -0.005465 12.44627 2.38718 2.31027 0.003577 0.007034 -0.001349 8.27669 4.77927 2.28533 -0.008424 0.005775 -0.010170 6.89062 7.18379 2.28580 -0.004371 -0.000191 -0.016004 5.50185 4.77947 2.29391 0.008930 0.009188 -0.010566 15.20222 7.17912 2.28626 0.007152 0.003055 -0.014505 9.66471 2.38177 2.29366 -0.001528 0.004884 -0.010434 13.81764 9.58488 2.29172 -0.000635 -0.002926 -0.008423 6.88317 2.38176 2.29321 0.002283 0.011476 -0.005750 16.59318 9.58987 2.28468 0.001304 -0.007334 -0.003486 5.49364 3.18432 4.56984 0.008248 -0.000929 0.007277 4.11998 5.57953 4.56091 -0.004527 0.018245 0.023379 2.74975 3.18879 4.60676 -0.001081 -0.001255 0.013611 12.42977 5.57754 4.55747 0.006253 0.003059 0.024182 6.88879 0.78160 4.55469 0.009345 -0.000144 0.006761 11.04976 7.97882 4.55298 0.001203 0.007640 0.017203 4.11551 0.77352 4.56121 0.006646 0.017978 0.025656 13.82229 7.98519 4.54206 -0.001268 0.010823 0.016702 9.66325 5.57164 4.55472 0.000878 0.018170 -0.003308 8.27990 3.16992 4.53695 -0.000462 0.017321 0.005445 6.89708 5.58819 4.53245 -0.000722 0.002370 0.004911 11.05716 3.17384 4.55370 -0.004605 0.007463 0.008000 8.27375 7.98539 4.54760 0.003794 -0.002067 0.003981 1.35209 0.78606 4.55545 -0.009349 0.003486 0.010749 5.50140 7.99590 4.52894 0.012385 -0.009625 0.019576 9.66610 0.78194 4.55416 -0.004210 0.008260 0.008596 6.89306 3.97431 6.77946 -0.025462 0.021893 0.021397 5.50008 1.55750 6.85783 0.012839 0.022737 -0.023263 4.08897 3.99404 6.92776 0.011496 -0.003009 -0.061707 8.27923 1.56582 6.86426 -0.008426 0.032682 -0.038430 5.51418 6.41291 6.80977 -0.000300 -0.009829 -0.008788 15.20603 8.78452 6.85516 -0.002213 0.007210 -0.037630 13.80236 6.40134 6.84107 0.012384 -0.001474 -0.017728 12.43141 8.77605 6.85757 0.007398 0.025321 -0.030161 2.72880 1.56459 6.87542 -0.016142 -0.007811 -0.020373 12.41502 3.97822 6.87165 -0.018732 0.014424 -0.018355 11.04884 1.57378 6.86299 -0.011898 0.012625 -0.024631 9.67384 3.97380 6.85260 -0.016690 0.018074 -0.042000 9.66235 8.77448 6.86129 -0.002925 0.002402 -0.030718 8.29176 6.38844 6.85415 -0.013875 -0.001097 -0.049952 6.89437 8.78157 6.85265 -0.003649 0.002644 -0.040577 11.04633 6.37768 6.86280 -0.019460 0.013334 -0.031772 7.75718 3.52032 9.23735 0.056605 0.037108 -0.104889 7.63063 5.08237 9.12634 0.048928 -0.067016 -0.028043 5.31734 4.39427 9.30588 -0.031871 -0.062516 0.086152 4.17453 5.44626 9.25967 -0.107625 0.016005 -0.035330 7.11993 4.26169 9.32760 -0.056695 -0.128404 0.180615 4.33079 4.47918 9.26258 0.072817 -0.198097 -0.104363 8.75187 4.28764 11.71412 0.001543 -0.066654 0.171879 6.59876 5.51633 11.96982 0.081045 -0.210605 0.153274 7.33197 4.26243 12.01323 -0.032270 0.392832 -0.044325 ----------------------------------------------------------------------------------- total drift: -0.000128 0.000338 -0.003112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4385324581 eV energy without entropy= -455.4396543631 energy(sigma->0) = -455.43890643 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 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 7.791 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 7.834 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.196 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 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 0.364 0.272 7.199 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 7.836 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.834 34 0.365 0.272 7.199 7.835 35 0.365 0.273 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 7.839 44 0.365 0.272 7.199 7.836 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.227 7.208 7.803 50 0.374 0.211 7.211 7.796 51 0.352 0.222 7.187 7.761 52 0.375 0.214 7.208 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.200 7.792 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.216 7.207 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.217 7.210 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.155 0.628 0.350 2.132 66 1.147 0.625 0.345 2.118 67 1.150 0.672 0.343 2.166 68 1.169 0.627 0.350 2.146 69 0.147 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.778 73 0.521 0.696 0.110 1.327 -------------------------------------------------- tot 29.42 21.37 462.32 513.11 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 25 0.000 0.000 0.000 0.000 26 0.000 0.000 0.000 0.000 27 0.000 0.000 0.000 0.000 28 0.000 0.000 0.000 0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 -0.000 -0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 -0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 -0.000 -0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 -0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6404.944 User time (sec): 5043.978 System time (sec): 1360.966 Elapsed time (sec): 6418.212 Maximum memory used (kb): 217176. Average memory used (kb): N/A Minor page faults: 223315 Major page faults: 0 Voluntary context switches: 3793