vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 22:14:47 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 12 2.77 8 2.77 3 2.77 9 2.77 26 2.80 32 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 29 2.80 18 2.81 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.80 20 2.82 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.81 17 2.81 12 0.164 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 14 2.77 16 2.77 28 2.80 26 2.80 27 2.81 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77 30 2.78 10 2.80 1 2.80 11 2.81 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.81 19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 21 2.77 17 2.77 26 2.77 18 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.080- 34 2.76 24 2.76 36 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.498 0.998 0.079- 38 2.76 23 2.77 37 2.77 19 2.77 39 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.81 22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.75 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.78 7 2.80 14 2.80 3 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.78 3 2.79 12 2.80 4 2.80 27 0.247 0.498 0.079- 43 2.75 22 2.76 20 2.76 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.80 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 30 2.77 25 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.81 32 0.997 0.999 0.079- 47 2.75 29 2.77 48 2.77 23 2.77 30 2.77 46 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 39 2.77 27 2.77 37 2.78 31 2.78 43 2.78 42 2.79 50 2.81 51 2.86 34 0.081 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.77 53 2.77 36 2.77 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 31 2.77 21 2.77 30 2.77 40 2.77 38 2.77 39 2.77 48 2.77 33 2.78 50 2.80 56 2.80 52 2.80 38 0.581 0.831 0.157- 17 2.76 21 2.76 19 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 38 2.77 21 2.77 33 2.77 35 2.77 37 2.77 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 27 2.75 26 2.76 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.75 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 63 2.81 54 2.81 48 0.831 0.082 0.157- 47 2.76 42 2.76 29 2.77 44 2.77 40 2.77 30 2.77 32 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.81 49 0.415 0.415 0.233- 65 2.64 66 2.68 33 2.74 42 2.76 43 2.76 52 2.78 60 2.78 62 2.78 50 2.79 53 2.79 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.81 51 0.162 0.416 0.238- 68 2.71 67 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81 53 2.81 34 2.85 33 2.86 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 37 2.80 48 2.81 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.77 47 2.78 43 2.79 49 2.79 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.912 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.76 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.415 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 49 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.415 0.665 0.236- 66 2.73 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.81 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.515 0.364 0.318- 69 0.99 66 1.56 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.41 49 2.68 62 2.73 67 0.251 0.453 0.321- 70 1.00 68 1.56 66 2.41 51 2.72 68 0.092 0.559 0.318- 70 0.98 67 1.56 51 2.71 69 0.420 0.441 0.324- 65 0.99 66 0.99 70 0.159 0.459 0.318- 68 0.98 67 1.00 71 0.563 0.449 0.405- 72 0.306 0.578 0.415- 73 0.435 0.447 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663972980 0.665088620 0.999819260 0.414203950 0.914849910 0.999733020 0.414159660 0.665135210 0.999717130 0.164015740 0.915159210 0.999528860 0.914185880 0.414928040 0.000162410 0.914050060 0.165130440 0.999781410 0.664275440 0.414863120 0.999659150 0.164109520 0.165179760 0.000238160 0.913849890 0.915231960 0.999546090 0.913909360 0.665035740 0.999890910 0.664097810 0.914934830 0.999661320 0.163982880 0.665111800 0.999692730 0.664335260 0.164799450 0.999724790 0.414194870 0.414825530 0.999708890 0.414135950 0.164811790 0.000078790 0.164031020 0.414836090 0.000124720 0.747652270 0.747992240 0.078950940 0.747807820 0.498265580 0.078957590 0.497737510 0.748167530 0.079014380 0.998179800 0.497947320 0.079581060 0.497523020 0.998091530 0.078993460 0.247482320 0.248798470 0.079786700 0.247829400 0.998452650 0.078875370 0.998496360 0.248930780 0.079547080 0.497784080 0.498141070 0.078581300 0.247614350 0.748461080 0.078580940 0.247465460 0.498101050 0.078969750 0.997682640 0.747895960 0.078698380 0.747952840 0.248243390 0.078894800 0.747463490 0.998483240 0.078842060 0.496982830 0.248414270 0.078932070 0.997492490 0.998919780 0.078643980 0.329850300 0.331862070 0.157056900 0.081105430 0.581509460 0.156897710 0.082106700 0.332408490 0.158412940 0.830948690 0.581233560 0.156826690 0.580971380 0.081720620 0.156598150 0.581319260 0.831414480 0.156600880 0.331051250 0.081102110 0.156940870 0.831091070 0.831988610 0.156253560 0.581576380 0.580867840 0.156492470 0.581698100 0.330784370 0.156031170 0.331192300 0.582210700 0.155875420 0.832021830 0.330988750 0.156599290 0.330699770 0.831993330 0.156321120 0.081031360 0.082134270 0.156656510 0.080244630 0.832772820 0.155816480 0.831222700 0.081789790 0.156604600 0.414578160 0.414564780 0.233239060 0.415185310 0.162864840 0.235817020 0.161563970 0.415669760 0.238074870 0.664837720 0.164144120 0.235969930 0.163736160 0.667834450 0.234389110 0.914135410 0.915312750 0.235648170 0.911874340 0.666953620 0.235376350 0.664369290 0.914702770 0.235799530 0.164596600 0.163022660 0.236419220 0.912342350 0.414851670 0.236296400 0.914371300 0.164452850 0.235992250 0.664964720 0.414552070 0.235599070 0.414680560 0.914218540 0.235896050 0.415026720 0.665339390 0.235604910 0.164585490 0.914849900 0.235550460 0.664005100 0.664835050 0.235940750 0.515020980 0.364270380 0.317724380 0.422059480 0.526084850 0.314151440 0.251480590 0.453427840 0.321070540 0.091501480 0.559422120 0.318479850 0.420003260 0.441471510 0.323945360 0.159330050 0.459192520 0.317520030 0.563459990 0.449304700 0.405400290 0.306190700 0.578030970 0.415349390 0.435476370 0.446936590 0.413624660 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66397298 0.66508862 0.99981926 0.41420395 0.91484991 0.99973302 0.41415966 0.66513521 0.99971713 0.16401574 0.91515921 0.99952886 0.91418588 0.41492804 0.00016241 0.91405006 0.16513044 0.99978141 0.66427544 0.41486312 0.99965915 0.16410952 0.16517976 0.00023816 0.91384989 0.91523196 0.99954609 0.91390936 0.66503574 0.99989091 0.66409781 0.91493483 0.99966132 0.16398288 0.66511180 0.99969273 0.66433526 0.16479945 0.99972479 0.41419487 0.41482553 0.99970889 0.41413595 0.16481179 0.00007879 0.16403102 0.41483609 0.00012472 0.74765227 0.74799224 0.07895094 0.74780782 0.49826558 0.07895759 0.49773751 0.74816753 0.07901438 0.99817980 0.49794732 0.07958106 0.49752302 0.99809153 0.07899346 0.24748232 0.24879847 0.07978670 0.24782940 0.99845265 0.07887537 0.99849636 0.24893078 0.07954708 0.49778408 0.49814107 0.07858130 0.24761435 0.74846108 0.07858094 0.24746546 0.49810105 0.07896975 0.99768264 0.74789596 0.07869838 0.74795284 0.24824339 0.07889480 0.74746349 0.99848324 0.07884206 0.49698283 0.24841427 0.07893207 0.99749249 0.99891978 0.07864398 0.32985030 0.33186207 0.15705690 0.08110543 0.58150946 0.15689771 0.08210670 0.33240849 0.15841294 0.83094869 0.58123356 0.15682669 0.58097138 0.08172062 0.15659815 0.58131926 0.83141448 0.15660088 0.33105125 0.08110211 0.15694087 0.83109107 0.83198861 0.15625356 0.58157638 0.58086784 0.15649247 0.58169810 0.33078437 0.15603117 0.33119230 0.58221070 0.15587542 0.83202183 0.33098875 0.15659929 0.33069977 0.83199333 0.15632112 0.08103136 0.08213427 0.15665651 0.08024463 0.83277282 0.15581648 0.83122270 0.08178979 0.15660460 0.41457816 0.41456478 0.23323906 0.41518531 0.16286484 0.23581702 0.16156397 0.41566976 0.23807487 0.66483772 0.16414412 0.23596993 0.16373616 0.66783445 0.23438911 0.91413541 0.91531275 0.23564817 0.91187434 0.66695362 0.23537635 0.66436929 0.91470277 0.23579953 0.16459660 0.16302266 0.23641922 0.91234235 0.41485167 0.23629640 0.91437130 0.16445285 0.23599225 0.66496472 0.41455207 0.23559907 0.41468056 0.91421854 0.23589605 0.41502672 0.66533939 0.23560491 0.16458549 0.91484990 0.23555046 0.66400510 0.66483505 0.23594075 0.51502098 0.36427038 0.31772438 0.42205948 0.52608485 0.31415144 0.25148059 0.45342784 0.32107054 0.09150148 0.55942212 0.31847985 0.42000326 0.44147151 0.32394536 0.15933005 0.45919252 0.31752003 0.56345999 0.44930470 0.40540029 0.30619070 0.57803097 0.41534939 0.43547637 0.44693659 0.41362466 position of ions in cartesian coordinates (Angst): 11.04828718 6.38587289 29.04715968 9.66366215 8.78396512 29.04465420 8.27889022 6.38632023 29.04419255 6.89156515 8.78693488 29.03872286 12.43561990 3.98394687 0.00471840 11.04937363 1.58550600 29.04606004 9.66452804 3.98332353 29.04250810 2.73513149 1.58597955 0.00691912 15.20530445 8.78763339 29.03922343 13.81901362 6.38536516 29.04924128 12.43468107 8.78478049 29.04257114 5.50507558 6.38609546 29.04348368 8.27897586 1.58232799 29.04441510 6.89170146 3.98296261 29.04395316 5.50510962 1.58244647 0.00228904 4.11821849 3.98306400 0.00362342 12.43560312 7.18187506 2.29371513 11.05298050 4.78411533 2.29390833 9.66579496 7.18355811 2.29555821 13.82706527 4.78105954 2.31202163 11.04885806 9.58321260 2.29495044 4.12301348 2.38884768 2.31799597 8.28253179 9.58667991 2.29151964 12.45016426 2.39011806 2.31103443 8.28030216 4.78291984 2.28297619 6.89433185 7.18637664 2.28296573 5.50482288 4.78253559 2.29426160 15.20713103 7.18095062 2.28637765 9.66860288 2.38351806 2.29208412 13.82209441 9.58697362 2.29055190 6.88707081 2.38515877 2.29316691 16.59656079 9.59116508 2.28479720 5.49667790 3.18638589 4.56288155 4.12277624 5.58338451 4.55825669 2.75299851 3.19163237 4.60227778 12.43468381 5.58073544 4.55619339 6.89418557 0.78464354 4.54955375 11.05393272 7.98285677 4.54963307 4.11991748 0.77870490 4.55951060 13.82631039 7.98836930 4.53954258 9.66789068 5.57722397 4.54648350 8.28291502 3.17603832 4.53308162 6.89935157 5.59011749 4.52855671 11.05936208 3.17800068 4.54958687 8.27854840 7.98841462 4.54150537 1.35369376 0.78861522 4.55124925 5.50609845 7.99589892 4.52684436 9.66908029 0.78530768 4.54974114 6.89450550 3.98045901 6.77615694 5.50595095 1.56375276 6.85105289 4.09548796 3.99106852 6.91664888 8.28091380 1.57603582 6.85549530 5.51743310 6.41223708 6.80956867 15.20891784 8.78840910 6.84614739 13.80708322 6.40377976 6.83825037 12.43640452 8.78255235 6.85054477 2.72857392 1.56526808 6.86854826 12.41475751 3.98321360 6.86498004 11.04917900 1.57900010 6.85614375 9.67044572 3.98033698 6.84472092 9.66544631 8.77790300 6.85334891 8.28963509 6.38828067 6.84489059 6.89616727 8.78396503 6.84330868 11.04723764 6.38343823 6.85464755 7.72930050 3.49755548 9.23065915 7.59565605 5.05122307 9.12685663 5.30169452 4.35360411 9.32787316 4.11559614 5.37131210 9.25260737 7.10380915 4.23880497 9.41139361 4.31198694 4.40895390 9.22472229 8.73772242 4.31401563 11.77785569 6.59899122 5.54998566 12.06690102 7.30565336 4.29127814 12.01679346 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4686 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4215867E+04 (-0.2538021E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.828456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010557 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165985 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400579.70210167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27046706 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243713 eigenvalues EBANDS = 2462.32698311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.86697257 eV energy without entropy = 4215.86940970 energy(sigma->0) = 4215.86778495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321874E+04 (-0.3925879E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.828456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010557 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165985 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400579.70210167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27046706 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00226811 eigenvalues EBANDS = -1859.54687119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.00671270 eV energy without entropy = -106.00444460 energy(sigma->0) = -106.00595667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3214389E+03 (-0.3003955E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.828456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010557 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165985 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400579.70210167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27046706 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01204784 eigenvalues EBANDS = -2181.00005314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44557871 eV energy without entropy = -427.45762655 energy(sigma->0) = -427.44959466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8473652E+01 (-0.8375980E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.828456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010557 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165985 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400579.70210167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27046706 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01303383 eigenvalues EBANDS = -2189.47469145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.91923103 eV energy without entropy = -435.93226486 energy(sigma->0) = -435.92357564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2831367E+00 (-0.2823980E+00) number of electron 674.0000008 magnetization 69.8741841 augmentation part 188.3491983 magnetization 53.6307512 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14404.828456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99523E+01 rms(broyden)= 0.99518E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165985 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400579.70210167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27046706 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01305130 eigenvalues EBANDS = -2189.75784564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20236774 eV energy without entropy = -436.21541905 energy(sigma->0) = -436.20671818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4752583E+02 (-0.1103700E+02) number of electron 674.0000009 magnetization 67.0356424 augmentation part 199.4184598 magnetization 50.6915505 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.791549 electrons x Angstroem Tr[quadrupol] -14391.793444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018330 eV added-field ion interaction 37.583645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71711E+01 rms(broyden)= 0.71705E+01 rms(prec ) = 0.76490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.21753205 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399718.19101979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78472587 PAW double counting = 52074.56068838 -50366.40081618 entropy T*S EENTRO = 0.02160785 eigenvalues EBANDS = -2956.14973725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67654142 eV energy without entropy = -388.69814927 energy(sigma->0) = -388.68374404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.3758017E+03 (-0.4032270E+02) number of electron 674.0000008 magnetization 65.4463235 augmentation part 182.4372726 magnetization 46.2854771 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.172374 electrons x Angstroem Tr[quadrupol] -14405.322964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.114585 eV added-field ion interaction -237.823076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14310E+02 rms(broyden)= 0.14310E+02 rms(prec ) = 0.19136E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 1.0933 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1114.71455593 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400601.29588841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34864492 PAW double counting = 56086.71145720 -54412.32846511 entropy T*S EENTRO = 0.00802061 eigenvalues EBANDS = -2131.11702072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -764.47821793 eV energy without entropy = -764.48623854 energy(sigma->0) = -764.48089147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10093 total energy-change (2. order) : 0.2651577E+03 (-0.1146820E+02) number of electron 674.0000008 magnetization 62.6975011 augmentation part 196.2468454 magnetization 50.0846762 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.629705 electrons x Angstroem Tr[quadrupol] -14408.230576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.202312 eV added-field ion interaction 93.477090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91123E+01 rms(broyden)= 0.91120E+01 rms(prec ) = 0.10398E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6383 1.4193 0.3367 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.92699453 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400302.64729928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38588606 PAW double counting = 58069.14328597 -56419.51950761 entropy T*S EENTRO = 0.01189657 eigenvalues EBANDS = -2472.10225616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.32052227 eV energy without entropy = -499.33241883 energy(sigma->0) = -499.32448779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.9300295E+02 (-0.6745322E+01) number of electron 674.0000009 magnetization 60.3972130 augmentation part 201.1869008 magnetization 47.9624607 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.029586 electrons x Angstroem Tr[quadrupol] -14385.770455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.228223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52745E+01 rms(broyden)= 0.52743E+01 rms(prec ) = 0.67860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 1.7043 0.6044 0.3936 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88041446 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399675.11101940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46098717 PAW double counting = 60754.05112771 -59133.46503934 entropy T*S EENTRO = -0.00018619 eigenvalues EBANDS = -2889.61433524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.31757319 eV energy without entropy = -406.31738699 energy(sigma->0) = -406.31751112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) : 0.6393580E+01 (-0.4339286E+01) number of electron 674.0000009 magnetization 58.7577173 augmentation part 200.1045167 magnetization 43.9064962 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.155649 electrons x Angstroem Tr[quadrupol] -14407.138521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135945 eV added-field ion interaction -76.626004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46918E+01 rms(broyden)= 0.46912E+01 rms(prec ) = 0.66400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.8677 0.6849 0.3772 0.3772 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.89026675 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400225.45930233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96999050 PAW double counting = 61230.29846592 -59602.78945227 entropy T*S EENTRO = -0.02434680 eigenvalues EBANDS = -2262.29009281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.92399340 eV energy without entropy = -399.89964659 energy(sigma->0) = -399.91587780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.9193606E+01 (-0.2453584E+01) number of electron 674.0000009 magnetization 56.9375659 augmentation part 199.4733206 magnetization 41.4020289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.504439 electrons x Angstroem Tr[quadrupol] -14420.529043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007444 eV added-field ion interaction -19.436171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46323E+01 rms(broyden)= 0.46321E+01 rms(prec ) = 0.59457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.1739 0.7525 0.4032 0.4032 0.1307 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.20860129 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400481.11671486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80107941 PAW double counting = 61700.87308403 -60074.67760551 entropy T*S EENTRO = 0.00090635 eigenvalues EBANDS = -2056.30021550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.73038713 eV energy without entropy = -390.73129348 energy(sigma->0) = -390.73068925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9961 total energy-change (2. order) : 0.1489670E+02 (-0.8059379E+00) number of electron 674.0000009 magnetization 55.9944412 augmentation part 200.4997404 magnetization 40.2753422 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.263059 electrons x Angstroem Tr[quadrupol] -14411.764298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002024 eV added-field ion interaction 11.705456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28408E+01 rms(broyden)= 0.28399E+01 rms(prec ) = 0.35703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 2.0719 0.6436 0.6436 0.3617 0.3617 0.1294 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35564823 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400276.50357882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23340025 PAW double counting = 62485.09872754 -60868.54952273 entropy T*S EENTRO = 0.00212474 eigenvalues EBANDS = -2265.95096802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.83369116 eV energy without entropy = -375.83581590 energy(sigma->0) = -375.83439940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.2580748E+00 (-0.2978232E+00) number of electron 674.0000009 magnetization 55.3875732 augmentation part 200.8792523 magnetization 39.4247107 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.445666 electrons x Angstroem Tr[quadrupol] -14407.220942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005811 eV added-field ion interaction 14.512210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23928E+01 rms(broyden)= 0.23928E+01 rms(prec ) = 0.30780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5866 2.0827 0.4437 0.4437 0.4630 0.4602 0.4602 0.1298 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.15861640 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400172.84353716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.35811680 PAW double counting = 62218.93292313 -60600.31996280 entropy T*S EENTRO = -0.00239334 eigenvalues EBANDS = -2373.33985700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57561633 eV energy without entropy = -375.57322299 energy(sigma->0) = -375.57481855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.1019351E+01 (-0.1224787E+00) number of electron 674.0000009 magnetization 54.0541081 augmentation part 200.9280259 magnetization 38.2914526 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.455842 electrons x Angstroem Tr[quadrupol] -14404.412615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006079 eV added-field ion interaction 12.123447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15906E+01 rms(broyden)= 0.15905E+01 rms(prec ) = 0.19111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6133 2.1288 0.7233 0.7233 0.6266 0.3823 0.3823 0.1297 0.2275 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.76958468 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400119.63492423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.69495014 PAW double counting = 62214.16445899 -60595.50017942 entropy T*S EENTRO = -0.01365145 eigenvalues EBANDS = -2421.51698200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55626565 eV energy without entropy = -374.54261420 energy(sigma->0) = -374.55171517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.2820520E+01 (-0.1176305E+00) number of electron 674.0000009 magnetization 52.1098894 augmentation part 201.0445301 magnetization 36.2249844 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.505917 electrons x Angstroem Tr[quadrupol] -14399.667164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007488 eV added-field ion interaction 11.945736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12021E+01 rms(broyden)= 0.12020E+01 rms(prec ) = 0.13081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6225 2.0943 0.8877 0.8877 0.5366 0.5366 0.3640 0.3640 0.1297 0.2264 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.59046423 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400027.30780686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67789642 PAW double counting = 62302.28814427 -60684.61491342 entropy T*S EENTRO = -0.00816429 eigenvalues EBANDS = -2512.48288386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37678586 eV energy without entropy = -377.36862157 energy(sigma->0) = -377.37406443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.5603488E+01 (-0.1220188E+00) number of electron 674.0000009 magnetization 49.5972806 augmentation part 200.9881364 magnetization 34.4086499 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.601058 electrons x Angstroem Tr[quadrupol] -14398.277795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010569 eV added-field ion interaction 33.918940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14424E+01 rms(broyden)= 0.14424E+01 rms(prec ) = 0.17548E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 1.8534 1.0876 1.0876 0.6961 0.6961 0.3564 0.3564 0.3315 0.1297 0.2331 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.56058792 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399997.36454976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67026988 PAW double counting = 62246.43936037 -60627.43821089 entropy T*S EENTRO = -0.01651484 eigenvalues EBANDS = -2568.31169434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98027401 eV energy without entropy = -382.96375917 energy(sigma->0) = -382.97476907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.3991127E+01 (-0.1564489E+00) number of electron 674.0000009 magnetization 47.3544373 augmentation part 200.6124773 magnetization 32.2778152 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.673036 electrons x Angstroem Tr[quadrupol] -14398.616556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013252 eV added-field ion interaction 27.940327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10011E+01 rms(broyden)= 0.10011E+01 rms(prec ) = 0.11635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.7650 1.7650 0.9354 0.6961 0.6961 0.5632 0.3541 0.3541 0.1297 0.2428 0.2205 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.57929116 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400030.29795124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21923051 PAW double counting = 62093.64669905 -60471.51835599 entropy T*S EENTRO = -0.00786795 eigenvalues EBANDS = -2534.07292429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.97140111 eV energy without entropy = -386.96353316 energy(sigma->0) = -386.96877846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.3817516E+01 (-0.8892178E-01) number of electron 674.0000009 magnetization 44.6241537 augmentation part 200.4554957 magnetization 30.0529529 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.736753 electrons x Angstroem Tr[quadrupol] -14399.416509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015880 eV added-field ion interaction 43.774719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72117E+00 rms(broyden)= 0.72115E+00 rms(prec ) = 0.80260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 1.9454 1.9454 0.9327 0.6743 0.6743 0.6860 0.3647 0.3647 0.3616 0.1297 0.2355 0.2254 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.41105540 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400040.17667497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.45934670 PAW double counting = 62076.53703680 -60453.59889138 entropy T*S EENTRO = -0.00855914 eigenvalues EBANDS = -2541.89270857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78891751 eV energy without entropy = -390.78035836 energy(sigma->0) = -390.78606446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.3723366E+01 (-0.7161177E-01) number of electron 674.0000009 magnetization 41.2301060 augmentation part 200.4668581 magnetization 27.4427212 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.803310 electrons x Angstroem Tr[quadrupol] -14399.042674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018879 eV added-field ion interaction 54.919593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70118E+00 rms(broyden)= 0.70117E+00 rms(prec ) = 0.80972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.1383 2.1383 0.9074 0.9074 0.7194 0.7194 0.6210 0.3628 0.3628 0.1297 0.3139 0.2360 0.2215 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.55293051 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400023.39356495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.86823538 PAW double counting = 62125.64441544 -60503.26268621 entropy T*S EENTRO = -0.01250385 eigenvalues EBANDS = -2570.38958783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51228388 eV energy without entropy = -394.49978002 energy(sigma->0) = -394.50811593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.3524938E+01 (-0.1092344E+00) number of electron 674.0000009 magnetization 37.5808414 augmentation part 200.4873797 magnetization 24.9765588 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.827655 electrons x Angstroem Tr[quadrupol] -14398.711907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020040 eV added-field ion interaction 56.583934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74594E+00 rms(broyden)= 0.74593E+00 rms(prec ) = 0.88051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.3869 2.2360 1.0847 1.0847 0.7128 0.7128 0.5809 0.3596 0.3596 0.4165 0.1297 0.3061 0.2326 0.2206 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.21611003 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400012.28629894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.55640682 PAW double counting = 62130.92570795 -60508.91443696 entropy T*S EENTRO = -0.01512823 eigenvalues EBANDS = -2584.00006036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.03722203 eV energy without entropy = -398.02209380 energy(sigma->0) = -398.03217928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.3109026E+01 (-0.1216866E+00) number of electron 674.0000009 magnetization 34.7132141 augmentation part 200.4291205 magnetization 23.4854182 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.806155 electrons x Angstroem Tr[quadrupol] -14398.949846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019013 eV added-field ion interaction 50.303546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70047E+00 rms(broyden)= 0.70046E+00 rms(prec ) = 0.82037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 2.7835 2.2769 1.2403 1.2403 0.6872 0.6872 0.5959 0.5959 0.3600 0.3600 0.1297 0.3353 0.1832 0.2202 0.2376 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.93674945 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400020.24397384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.45268012 PAW double counting = 62091.92821545 -60469.82490853 entropy T*S EENTRO = -0.01626859 eigenvalues EBANDS = -2570.85921993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.14624823 eV energy without entropy = -401.12997964 energy(sigma->0) = -401.14082537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.2530151E+01 (-0.7399857E-01) number of electron 674.0000009 magnetization 29.3260373 augmentation part 200.3134831 magnetization 19.2011809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.727413 electrons x Angstroem Tr[quadrupol] -14399.706662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015480 eV added-field ion interaction 43.219752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65737E+00 rms(broyden)= 0.65736E+00 rms(prec ) = 0.77127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 3.9680 2.3119 1.3957 1.3957 0.6876 0.6876 0.6723 0.6723 0.3609 0.3609 0.4012 0.1297 0.2887 0.2365 0.2208 0.1832 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.85648910 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400037.99045894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.58531822 PAW double counting = 62029.83841727 -60407.34712873 entropy T*S EENTRO = -0.01658054 eigenvalues EBANDS = -2547.08293317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67639914 eV energy without entropy = -403.65981861 energy(sigma->0) = -403.67087230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12747 total energy-change (2. order) :-0.3968363E+01 (-0.1774530E+00) number of electron 674.0000009 magnetization 26.3490023 augmentation part 200.1108600 magnetization 18.4648456 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.515227 electrons x Angstroem Tr[quadrupol] -14401.338450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007766 eV added-field ion interaction 24.463551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66694E+00 rms(broyden)= 0.66693E+00 rms(prec ) = 0.80397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 4.4469 2.3864 1.4246 1.4246 0.6903 0.6903 0.6661 0.6661 0.4685 0.3609 0.3609 0.1297 0.2812 0.2812 0.2249 0.2249 0.1833 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.10800168 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400076.02462994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58922417 PAW double counting = 61905.31939932 -60282.16007442 entropy T*S EENTRO = -0.02332671 eigenvalues EBANDS = -2491.93383437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.64476262 eV energy without entropy = -407.62143591 energy(sigma->0) = -407.63698705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.1774855E+01 (-0.5115588E-01) number of electron 674.0000009 magnetization 25.5590481 augmentation part 200.0200992 magnetization 19.1133534 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.355113 electrons x Angstroem Tr[quadrupol] -14402.628142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003689 eV added-field ion interaction 14.742138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67726E+00 rms(broyden)= 0.67726E+00 rms(prec ) = 0.82601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 4.4157 2.3619 1.4187 1.4187 0.6902 0.6902 0.6720 0.6720 0.4674 0.3609 0.3609 0.1297 0.2859 0.2859 0.2297 0.2223 0.1833 0.1889 0.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.39066571 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400100.93412367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18686852 PAW double counting = 61832.45799235 -60209.00798608 entropy T*S EENTRO = -0.02161881 eigenvalues EBANDS = -2457.97189377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41961810 eV energy without entropy = -409.39799929 energy(sigma->0) = -409.41241183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.2531541E+00 (-0.5370735E-02) number of electron 674.0000009 magnetization 24.9259802 augmentation part 200.0064767 magnetization 18.8416410 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.306130 electrons x Angstroem Tr[quadrupol] -14403.068644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002742 eV added-field ion interaction 11.795249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66173E+00 rms(broyden)= 0.66173E+00 rms(prec ) = 0.80678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7703 4.4105 2.3583 1.4177 1.4177 0.6907 0.6907 0.6729 0.6729 0.2558 0.4731 0.3609 0.3609 0.1297 0.2879 0.2879 0.2293 0.2225 0.1833 0.1897 0.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.44472403 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400108.54571744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98846377 PAW double counting = 61812.83401892 -60189.33334364 entropy T*S EENTRO = -0.02104966 eigenvalues EBANDS = -2447.52034588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67277224 eV energy without entropy = -409.65172258 energy(sigma->0) = -409.66575569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.2102850E+00 (-0.3020310E-02) number of electron 674.0000009 magnetization 24.2607525 augmentation part 199.9932125 magnetization 18.4906787 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.318228 electrons x Angstroem Tr[quadrupol] -14404.183344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002963 eV added-field ion interaction 25.554087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62516E+00 rms(broyden)= 0.62516E+00 rms(prec ) = 0.74490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 4.4030 2.3538 1.4163 1.4163 0.6062 0.6916 0.6916 0.6700 0.6700 0.4791 0.3609 0.3609 0.1297 0.2841 0.2841 0.2263 0.2263 0.2295 0.2223 0.1833 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.20334087 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400114.69681677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76475764 PAW double counting = 61798.80377196 -60175.28540187 entropy T*S EENTRO = -0.02157471 eigenvalues EBANDS = -2455.13161200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88305724 eV energy without entropy = -409.86148252 energy(sigma->0) = -409.87586566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.4048589E+00 (-0.1749435E-02) number of electron 674.0000009 magnetization 25.4981065 augmentation part 199.9849337 magnetization 20.0696191 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.311859 electrons x Angstroem Tr[quadrupol] -14404.849873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002845 eV added-field ion interaction 31.555964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62176E+00 rms(broyden)= 0.62176E+00 rms(prec ) = 0.73608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 4.4698 2.1642 2.3318 1.4066 1.4066 0.7137 0.7137 0.6610 0.6610 0.6327 0.6327 0.3609 0.3609 0.4006 0.1297 0.2951 0.2582 0.2325 0.2213 0.1832 0.1897 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.20533550 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400119.32773758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37654325 PAW double counting = 61785.04576799 -60161.51549469 entropy T*S EENTRO = -0.02089270 eigenvalues EBANDS = -2456.53191552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28791612 eV energy without entropy = -410.26702342 energy(sigma->0) = -410.28095189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) : 0.3082331E+00 (-0.2998494E-02) number of electron 674.0000009 magnetization 28.8869919 augmentation part 199.9874041 magnetization 22.7785306 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.403417 electrons x Angstroem Tr[quadrupol] -14404.907908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004761 eV added-field ion interaction 44.431319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52215E+00 rms(broyden)= 0.52215E+00 rms(prec ) = 0.57215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 4.2357 4.4821 2.3248 1.3841 1.3841 0.7113 0.7113 0.7753 0.7753 0.6957 0.6957 0.3608 0.3608 0.3994 0.1297 0.3067 0.3067 0.2457 0.2340 0.2213 0.1833 0.1862 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.07877405 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400117.08334504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60191787 PAW double counting = 61803.49389268 -60179.96539020 entropy T*S EENTRO = -0.02696400 eigenvalues EBANDS = -2471.55904602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97968300 eV energy without entropy = -409.95271900 energy(sigma->0) = -409.97069500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13756 total energy-change (2. order) : 0.2116850E+00 (-0.1635485E-01) number of electron 674.0000009 magnetization 32.6540176 augmentation part 200.0040814 magnetization 24.5873590 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.484956 electrons x Angstroem Tr[quadrupol] -14403.322892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006880 eV added-field ion interaction 34.601698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44258E+00 rms(broyden)= 0.44257E+00 rms(prec ) = 0.46645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 7.0441 5.1697 2.3677 1.3988 1.3988 0.8992 0.8992 0.7034 0.7034 0.7370 0.7370 0.5604 0.3608 0.3608 0.3662 0.3662 0.1297 0.2949 0.2488 0.2327 0.2214 0.1833 0.1865 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.24703469 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400105.21020507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90947663 PAW double counting = 61830.33318419 -60206.69935396 entropy T*S EENTRO = -0.01821315 eigenvalues EBANDS = -2473.81039895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76799797 eV energy without entropy = -409.74978483 energy(sigma->0) = -409.76192693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14642 total energy-change (2. order) :-0.1548229E+00 (-0.1663004E-01) number of electron 674.0000009 magnetization 34.7381955 augmentation part 200.0014977 magnetization 25.2253301 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.522542 electrons x Angstroem Tr[quadrupol] -14401.526553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007988 eV added-field ion interaction 27.929055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56699E+00 rms(broyden)= 0.56698E+00 rms(prec ) = 0.61299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0556 7.6078 5.1359 2.3799 1.3998 1.3998 0.9184 0.9184 0.7027 0.7027 0.7331 0.7331 0.5612 0.3608 0.3608 0.3702 0.3702 0.1297 0.2951 0.2490 0.2327 0.2214 0.1833 0.1866 0.1701 0.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.57328317 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400088.61615317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.23087486 PAW double counting = 61853.48338698 -60229.79825326 entropy T*S EENTRO = -0.01046390 eigenvalues EBANDS = -2484.26597323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92282090 eV energy without entropy = -409.91235700 energy(sigma->0) = -409.91933293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) : 0.5738639E+00 (-0.2741521E-02) number of electron 674.0000009 magnetization 22.1035188 augmentation part 200.0010936 magnetization 12.0652705 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.562695 electrons x Angstroem Tr[quadrupol] -14400.518140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009263 eV added-field ion interaction 25.038516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62052E+00 rms(broyden)= 0.62051E+00 rms(prec ) = 0.66125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 7.7562 2.1412 2.1412 2.2752 1.4675 1.4675 0.7043 0.7043 0.8253 0.8253 0.7728 0.7728 0.6657 0.3608 0.3608 0.3766 0.3766 0.1297 0.2969 0.2530 0.2215 0.2322 0.2403 0.1833 0.1864 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.68147006 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400077.84451911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94597335 PAW double counting = 61873.78724586 -60250.12054211 entropy T*S EENTRO = -0.01191856 eigenvalues EBANDS = -2492.26714410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34895696 eV energy without entropy = -409.33703840 energy(sigma->0) = -409.34498410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16700 total energy-change (2. order) :-0.2812230E+01 (-0.1367079E+00) number of electron 674.0000009 magnetization 16.2232866 augmentation part 199.9330833 magnetization 11.0346370 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.056858 electrons x Angstroem Tr[quadrupol] -14405.917477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 1.512166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67980E+00 rms(broyden)= 0.67977E+00 rms(prec ) = 0.76645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 9.4673 2.5381 2.5381 2.2584 1.5085 1.5085 0.8992 0.8992 0.7026 0.7026 0.7244 0.7244 0.6530 0.4568 0.3608 0.3608 0.3782 0.1297 0.3037 0.2834 0.2462 0.2323 0.2216 0.2093 0.1833 0.1865 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16428849 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400157.25909671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06045226 PAW double counting = 61725.83878815 -60102.07042539 entropy T*S EENTRO = -0.02101547 eigenvalues EBANDS = -2389.35465578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16118680 eV energy without entropy = -412.14017133 energy(sigma->0) = -412.15418165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15868 total energy-change (2. order) :-0.1032192E+01 (-0.4031027E-01) number of electron 674.0000009 magnetization 5.7750350 augmentation part 199.8711880 magnetization 2.9839686 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.115007 electrons x Angstroem Tr[quadrupol] -14409.342125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -7.862605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58126E+00 rms(broyden)= 0.58123E+00 rms(prec ) = 0.59299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 12.5707 2.8787 2.8787 2.2363 1.5773 1.5773 0.9632 0.9632 0.7022 0.7022 0.6955 0.6955 0.6224 0.6224 0.3608 0.3608 0.3698 0.1297 0.3339 0.2961 0.2664 0.2480 0.2329 0.2214 0.1833 0.1865 0.1697 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78922454 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400209.51257049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01536505 PAW double counting = 61666.14575210 -60042.40840580 entropy T*S EENTRO = -0.00323467 eigenvalues EBANDS = -2327.69998740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19337903 eV energy without entropy = -413.19014436 energy(sigma->0) = -413.19230080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16160 total energy-change (2. order) :-0.2168040E+01 (-0.5508885E-01) number of electron 674.0000009 magnetization 2.9490545 augmentation part 199.8004390 magnetization 2.0646802 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.444096 electrons x Angstroem Tr[quadrupol] -14414.685066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005770 eV added-field ion interaction -36.986408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56071E+00 rms(broyden)= 0.56068E+00 rms(prec ) = 0.71000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 13.7531 2.8123 2.8123 2.2136 1.6042 1.6042 0.9122 0.9122 0.7036 0.7036 0.7385 0.7385 0.6017 0.6017 0.3607 0.3607 0.3849 0.1297 0.3166 0.3166 0.2918 0.2611 0.2429 0.2319 0.2216 0.1833 0.1863 0.1705 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.66003917 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400297.06513526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18219945 PAW double counting = 61591.17352122 -59967.36773412 entropy T*S EENTRO = 0.00902353 eigenvalues EBANDS = -2211.43381081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36141918 eV energy without entropy = -415.37044271 energy(sigma->0) = -415.36442702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12879 total energy-change (2. order) : 0.1042227E+00 (-0.6130977E-02) number of electron 674.0000009 magnetization 3.5846120 augmentation part 199.7874956 magnetization 3.2432910 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.641817 electrons x Angstroem Tr[quadrupol] -14416.381321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012051 eV added-field ion interaction -34.304079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44769E+00 rms(broyden)= 0.44766E+00 rms(prec ) = 0.53389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 14.0523 2.8124 2.8124 2.1954 1.6000 1.6000 0.9373 0.9373 0.7059 0.7059 0.7488 0.7488 0.6982 0.4660 0.4660 0.4889 0.3609 0.3609 0.3845 0.1297 0.3288 0.2973 0.2515 0.2485 0.2325 0.2215 0.1833 0.1864 0.1700 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.33608644 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400308.09083817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14450133 PAW double counting = 61582.62719815 -59959.01536546 entropy T*S EENTRO = 0.00612944 eigenvalues EBANDS = -2202.74538588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25719649 eV energy without entropy = -415.26332593 energy(sigma->0) = -415.25923964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.3073886E+00 (-0.2086328E-02) number of electron 674.0000009 magnetization 3.6087161 augmentation part 199.8679898 magnetization 3.2126549 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.626987 electrons x Angstroem Tr[quadrupol] -14415.972592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011501 eV added-field ion interaction -24.157977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36332E+00 rms(broyden)= 0.36331E+00 rms(prec ) = 0.41949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 15.8814 2.7816 2.7816 1.9546 1.7005 1.7005 1.1960 1.1960 0.7034 0.7034 0.8184 0.8184 0.5860 0.5860 0.6233 0.6233 0.3608 0.3608 0.3639 0.3639 0.1297 0.2976 0.2760 0.2472 0.2332 0.2216 0.2262 0.1833 0.1864 0.1703 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.48273898 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400286.22214972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70937420 PAW double counting = 61602.28138196 -59978.92002535 entropy T*S EENTRO = 0.00722286 eigenvalues EBANDS = -2234.38360570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56458512 eV energy without entropy = -415.57180798 energy(sigma->0) = -415.56699274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12031 total energy-change (2. order) :-0.4440688E+00 (-0.4035983E-02) number of electron 674.0000009 magnetization 2.4323953 augmentation part 199.9454620 magnetization 2.0619711 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.595310 electrons x Angstroem Tr[quadrupol] -14415.606459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010368 eV added-field ion interaction -17.608863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34071E+00 rms(broyden)= 0.34070E+00 rms(prec ) = 0.39791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 18.1343 2.6560 2.6560 2.1122 2.1122 1.3278 1.3278 1.3865 0.9107 0.9107 0.7023 0.7023 0.6080 0.6080 0.6166 0.6166 0.3608 0.3608 0.3721 0.3721 0.1297 0.3107 0.2938 0.2536 0.2451 0.2323 0.2215 0.1864 0.1833 0.1806 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.03298551 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400264.11733179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10605402 PAW double counting = 61654.59884627 -60031.86753524 entropy T*S EENTRO = 0.00427633 eigenvalues EBANDS = -2262.24642665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00865390 eV energy without entropy = -416.01293024 energy(sigma->0) = -416.01007935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11893 total energy-change (2. order) :-0.2406953E+00 (-0.3637296E-02) number of electron 674.0000009 magnetization 1.7947916 augmentation part 200.0026830 magnetization 1.6509917 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.584694 electrons x Angstroem Tr[quadrupol] -14415.104288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010002 eV added-field ion interaction -34.740016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25747E+00 rms(broyden)= 0.25747E+00 rms(prec ) = 0.32950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 19.5148 2.6096 2.6096 2.2951 2.2951 1.3872 1.3872 1.3289 0.9871 0.9871 0.7023 0.7023 0.6384 0.6384 0.5921 0.5696 0.5696 0.3608 0.3608 0.3728 0.3728 0.1297 0.2991 0.2947 0.2505 0.2430 0.2324 0.2215 0.1833 0.1864 0.1753 0.1693 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.90219889 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400253.21561953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64382879 PAW double counting = 61709.79141915 -60087.79457062 entropy T*S EENTRO = 0.00386756 eigenvalues EBANDS = -2255.06095106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24934916 eV energy without entropy = -416.25321672 energy(sigma->0) = -416.25063835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.2023966E+00 (-0.1624835E-02) number of electron 674.0000009 magnetization 1.0919165 augmentation part 200.0286034 magnetization 1.0502720 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.601923 electrons x Angstroem Tr[quadrupol] -14415.272249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010600 eV added-field ion interaction -24.988156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19061E+00 rms(broyden)= 0.19061E+00 rms(prec ) = 0.23557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 20.9326 2.5307 2.5307 2.4042 2.4042 1.4663 1.4663 1.3955 1.0653 1.0653 0.7030 0.7030 0.6413 0.6413 0.6288 0.5882 0.5882 0.3608 0.3608 0.3888 0.3888 0.1297 0.3325 0.3018 0.2826 0.2502 0.2215 0.2323 0.2418 0.1833 0.1864 0.1751 0.1699 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.65346137 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400239.85915127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28106973 PAW double counting = 61716.31278041 -60094.52472735 entropy T*S EENTRO = 0.00330744 eigenvalues EBANDS = -2277.79896378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45174580 eV energy without entropy = -416.45505324 energy(sigma->0) = -416.45284828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.3193069E+00 (-0.1308135E-02) number of electron 674.0000009 magnetization 0.9255752 augmentation part 200.0693189 magnetization 1.0123365 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.576794 electrons x Angstroem Tr[quadrupol] -14414.950921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009733 eV added-field ion interaction -18.782112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17559E+00 rms(broyden)= 0.17559E+00 rms(prec ) = 0.21873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 21.3895 2.5019 2.5019 2.4265 2.4265 1.5413 1.4607 1.4607 1.0906 1.0906 0.7034 0.7034 0.7046 0.7046 0.5483 0.5483 0.5800 0.5800 0.3608 0.3608 0.3758 0.3758 0.1297 0.3179 0.2930 0.2754 0.2497 0.2215 0.2321 0.2381 0.1833 0.1864 0.1749 0.1700 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.86037111 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400219.17898414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81433687 PAW double counting = 61706.65517077 -60084.92674544 entropy T*S EENTRO = 0.00268419 eigenvalues EBANDS = -2304.47836371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77105269 eV energy without entropy = -416.77373688 energy(sigma->0) = -416.77194742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.7532247E-01 (-0.5677651E-03) number of electron 674.0000009 magnetization 0.8210671 augmentation part 200.0846110 magnetization 0.9290262 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.540692 electrons x Angstroem Tr[quadrupol] -14413.957499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008553 eV added-field ion interaction -28.899136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17409E+00 rms(broyden)= 0.17409E+00 rms(prec ) = 0.22094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 21.7159 2.4995 2.4995 2.5160 2.5160 1.8193 1.3903 1.3903 1.0671 1.0671 0.8473 0.8473 0.7032 0.7032 0.5842 0.5842 0.6078 0.6078 0.3608 0.3608 0.3887 0.3887 0.3440 0.1297 0.2994 0.2896 0.2215 0.2498 0.2466 0.2319 0.2365 0.1833 0.1864 0.1750 0.1700 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.74452795 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400204.39222654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67793935 PAW double counting = 61701.74702020 -60079.98458382 entropy T*S EENTRO = 0.00245346 eigenvalues EBANDS = -2309.12198341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84637516 eV energy without entropy = -416.84882862 energy(sigma->0) = -416.84719298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.2562382E-01 (-0.7617760E-03) number of electron 674.0000009 magnetization 0.9846643 augmentation part 200.1021343 magnetization 1.0849886 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.482804 electrons x Angstroem Tr[quadrupol] -14413.429548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006819 eV added-field ion interaction -18.602567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16575E+00 rms(broyden)= 0.16574E+00 rms(prec ) = 0.21128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 21.8027 2.5157 2.5157 2.5918 2.5918 2.0636 1.4260 1.4260 1.0206 1.0206 0.9517 0.9517 0.7027 0.7027 0.5982 0.5982 0.5978 0.5978 0.4726 0.3608 0.3608 0.3750 0.3750 0.1297 0.3074 0.2942 0.2748 0.2499 0.2399 0.2322 0.2215 0.1833 0.1864 0.1954 0.1751 0.1700 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.04283003 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400180.93553685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57291215 PAW double counting = 61699.20892044 -60077.40740697 entropy T*S EENTRO = 0.00277806 eigenvalues EBANDS = -2342.83697348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87199897 eV energy without entropy = -416.87477704 energy(sigma->0) = -416.87292499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.5202366E-01 (-0.7397104E-03) number of electron 674.0000009 magnetization 1.3465589 augmentation part 200.1205434 magnetization 1.3862996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.415292 electrons x Angstroem Tr[quadrupol] -14412.451887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005046 eV added-field ion interaction -13.523157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13692E+00 rms(broyden)= 0.13692E+00 rms(prec ) = 0.17551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 21.7886 2.5248 2.5248 2.5691 2.5691 2.5555 1.4867 1.4867 1.0826 1.0826 0.9807 0.9807 0.7026 0.7026 0.5985 0.5985 0.6111 0.6111 0.6080 0.3608 0.3608 0.3906 0.3906 0.3320 0.1297 0.3015 0.2894 0.2553 0.2501 0.2215 0.2321 0.2377 0.1833 0.1864 0.1748 0.1677 0.1700 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12401372 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400155.61577620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43863818 PAW double counting = 61700.98293304 -60079.17462032 entropy T*S EENTRO = 0.00219045 eigenvalues EBANDS = -2373.16187914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92402263 eV energy without entropy = -416.92621308 energy(sigma->0) = -416.92475278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12098 total energy-change (2. order) :-0.1608200E+00 (-0.1175743E-02) number of electron 674.0000009 magnetization 1.5009757 augmentation part 200.1476824 magnetization 1.4190556 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.322736 electrons x Angstroem Tr[quadrupol] -14410.727823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003047 eV added-field ion interaction -13.398026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95740E-01 rms(broyden)= 0.95737E-01 rms(prec ) = 0.11890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 21.7978 3.2562 2.5192 2.5192 2.4784 2.4784 1.4731 1.4731 1.1417 1.1417 1.0060 1.0060 0.7027 0.7027 0.6019 0.6019 0.6417 0.6180 0.6180 0.5099 0.3608 0.3608 0.3667 0.3667 0.1297 0.3247 0.2982 0.2875 0.2526 0.2488 0.2215 0.2322 0.2368 0.1833 0.1864 0.1749 0.1676 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.25114353 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400118.78261618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16335139 PAW double counting = 61708.02063058 -60086.25204860 entropy T*S EENTRO = 0.00195610 eigenvalues EBANDS = -2409.96773712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08484264 eV energy without entropy = -417.08679874 energy(sigma->0) = -417.08549467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.2054810E+00 (-0.1083189E-02) number of electron 674.0000009 magnetization 0.9719633 augmentation part 200.1725375 magnetization 0.7968641 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.219194 electrons x Angstroem Tr[quadrupol] -14409.059938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -9.753606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76716E-01 rms(broyden)= 0.76713E-01 rms(prec ) = 0.94049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 22.1130 3.6617 2.5285 2.5285 2.5724 2.5724 1.3889 1.3889 1.1787 1.1787 1.0739 1.0739 0.7027 0.7027 0.7695 0.7695 0.6016 0.6016 0.6203 0.6203 0.3608 0.3608 0.3898 0.3777 0.3777 0.1297 0.3090 0.2966 0.2902 0.2506 0.2477 0.2215 0.2320 0.2361 0.1833 0.1864 0.1750 0.1699 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.89720460 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400081.57973089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85612312 PAW double counting = 61717.92288911 -60096.20961517 entropy T*S EENTRO = 0.00195011 eigenvalues EBANDS = -2450.65962212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29032359 eV energy without entropy = -417.29227370 energy(sigma->0) = -417.29097362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.1302659E+00 (-0.7982397E-03) number of electron 674.0000009 magnetization 0.4839621 augmentation part 200.1946873 magnetization 0.3524054 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.131735 electrons x Angstroem Tr[quadrupol] -14407.789408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -3.896644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60757E-01 rms(broyden)= 0.60754E-01 rms(prec ) = 0.77669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 22.3860 4.5151 2.5431 2.5431 2.4806 2.4806 1.4468 1.4468 1.3326 1.3326 0.9259 0.9259 0.9082 0.9082 0.7027 0.7027 0.5999 0.5999 0.6162 0.6162 0.5073 0.3608 0.3608 0.3859 0.3859 0.1297 0.3362 0.3080 0.2962 0.2869 0.2493 0.2481 0.2215 0.2320 0.2360 0.1833 0.1864 0.1750 0.1699 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75506511 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400049.94618346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64279909 PAW double counting = 61728.09307042 -60106.45669459 entropy T*S EENTRO = 0.00141679 eigenvalues EBANDS = -2487.99054047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42058947 eV energy without entropy = -417.42200626 energy(sigma->0) = -417.42106173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) :-0.5433499E-01 (-0.4182795E-03) number of electron 674.0000009 magnetization 0.3688778 augmentation part 200.2066081 magnetization 0.3168026 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.087956 electrons x Angstroem Tr[quadrupol] -14406.869645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -2.076818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46139E-01 rms(broyden)= 0.46137E-01 rms(prec ) = 0.50966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 22.4119 5.3209 2.5446 2.5446 2.2890 2.2890 1.5638 1.5638 1.3522 1.3522 0.9085 0.9085 0.9581 0.9581 0.7027 0.7027 0.6046 0.6046 0.6374 0.6374 0.6301 0.3608 0.3608 0.4186 0.1297 0.3766 0.3618 0.3379 0.2990 0.2917 0.2755 0.2215 0.2504 0.2463 0.2320 0.2361 0.1833 0.1864 0.1750 0.1699 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57517214 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400028.87985363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53324664 PAW double counting = 61736.92399018 -60115.36102961 entropy T*S EENTRO = 0.00093142 eigenvalues EBANDS = -2510.74785924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47492445 eV energy without entropy = -417.47585587 energy(sigma->0) = -417.47523493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.3982650E-01 (-0.2119158E-03) number of electron 674.0000009 magnetization 0.2444053 augmentation part 200.2122335 magnetization 0.2261763 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.064747 electrons x Angstroem Tr[quadrupol] -14406.215866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -1.528802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39770E-01 rms(broyden)= 0.39769E-01 rms(prec ) = 0.41678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 22.4691 6.2406 2.5458 2.5458 2.2854 2.2854 1.9826 1.4072 1.4072 1.2056 1.2056 0.9948 0.9948 0.8858 0.8858 0.7027 0.7027 0.6066 0.6066 0.5935 0.5935 0.5799 0.3608 0.3608 0.4131 0.3693 0.3693 0.1297 0.3132 0.2999 0.2893 0.2722 0.2215 0.2495 0.2466 0.2320 0.2360 0.1833 0.1864 0.1750 0.1699 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12329186 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400015.40543363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46433320 PAW double counting = 61745.19490725 -60123.69517003 entropy T*S EENTRO = 0.00082682 eigenvalues EBANDS = -2524.67798407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51475095 eV energy without entropy = -417.51557778 energy(sigma->0) = -417.51502656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.4194955E-01 (-0.1934713E-03) number of electron 674.0000009 magnetization -0.0799471 augmentation part 200.2142910 magnetization -0.0683943 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.045281 electrons x Angstroem Tr[quadrupol] -14405.662763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -1.069186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32020E-01 rms(broyden)= 0.32019E-01 rms(prec ) = 0.33893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 22.7734 7.5414 2.5471 2.5471 2.4647 2.4647 2.1216 1.4682 1.4682 1.3916 1.3916 0.9882 0.9882 0.9213 0.9213 0.7027 0.7027 0.6047 0.6047 0.6087 0.6087 0.6221 0.4813 0.3608 0.3608 0.3770 0.3770 0.3576 0.1297 0.3126 0.3002 0.2883 0.2657 0.2215 0.2496 0.2465 0.2320 0.2359 0.1833 0.1864 0.1750 0.1699 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58297023 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400004.64834550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40929240 PAW double counting = 61749.04696017 -60127.57457466 entropy T*S EENTRO = 0.00090019 eigenvalues EBANDS = -2535.85438097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55670050 eV energy without entropy = -417.55760068 energy(sigma->0) = -417.55700056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.8243979E-01 (-0.3291753E-03) number of electron 674.0000009 magnetization -0.2875617 augmentation part 200.2174690 magnetization -0.2168799 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.034317 electrons x Angstroem Tr[quadrupol] -14405.091300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -0.810306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30361E-01 rms(broyden)= 0.30360E-01 rms(prec ) = 0.31769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 22.9264 5.3971 2.9688 2.4600 2.4600 2.2334 1.5913 1.1398 1.1398 1.1202 1.1202 0.9891 0.9891 0.6147 0.6147 0.6828 0.6828 0.5777 0.5777 0.4648 0.1194 0.3892 0.3534 0.3534 0.3403 0.3403 0.2990 0.2990 0.2850 0.2642 0.2252 0.2341 0.2490 0.2458 0.1867 0.1837 0.1753 0.1675 0.1691 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84187661 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399994.27058637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32001373 PAW double counting = 61748.58493325 -60127.13256533 entropy T*S EENTRO = 0.00109501 eigenvalues EBANDS = -2546.46438484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63914029 eV energy without entropy = -417.64023530 energy(sigma->0) = -417.63950529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12289 total energy-change (2. order) :-0.3468221E-02 (-0.4059480E-03) number of electron 674.0000009 magnetization 0.1726468 augmentation part 200.2019804 magnetization 0.2917078 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.074613 electrons x Angstroem Tr[quadrupol] -14405.337991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -5.101041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31607E-01 rms(broyden)= 0.31605E-01 rms(prec ) = 0.34946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 22.3203 7.1669 2.9555 2.4077 2.4077 1.8500 1.8500 1.2970 1.2970 1.2273 1.2273 0.9911 0.9911 0.6149 0.6149 0.6813 0.6813 0.5791 0.5791 0.5447 0.3954 0.3954 0.1265 0.3550 0.3550 0.3468 0.3014 0.3014 0.1754 0.1675 0.1691 0.1699 0.1867 0.1837 0.2865 0.2758 0.2251 0.2339 0.2548 0.2488 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55101284 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400007.89524872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37167187 PAW double counting = 61738.70922698 -60117.19910194 entropy T*S EENTRO = 0.00139769 eigenvalues EBANDS = -2528.66204488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64260851 eV energy without entropy = -417.64400620 energy(sigma->0) = -417.64307441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.4662416E-01 (-0.3057713E-03) number of electron 674.0000009 magnetization 0.2548770 augmentation part 200.1936497 magnetization 0.2611022 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.055491 electrons x Angstroem Tr[quadrupol] -14404.909608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.965914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15210E-01 rms(broyden)= 0.15209E-01 rms(prec ) = 0.15999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 22.1470 8.7924 2.9259 2.4060 2.4060 1.7667 1.7667 1.5893 1.2786 1.2786 1.3455 0.9919 0.9919 0.6160 0.6160 0.7348 0.6035 0.5518 0.5518 0.5572 0.5572 0.1362 0.3953 0.3953 0.3594 0.3594 0.1675 0.1703 0.1691 0.1756 0.1830 0.1867 0.3120 0.2973 0.2973 0.2920 0.2247 0.2655 0.2317 0.2456 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68621287 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399999.92654454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33678756 PAW double counting = 61741.00928645 -60119.46749071 entropy T*S EENTRO = 0.00109634 eigenvalues EBANDS = -2538.80905828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68923267 eV energy without entropy = -417.69032901 energy(sigma->0) = -417.68959812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.4144259E-01 (-0.1143105E-03) number of electron 674.0000009 magnetization -0.0172333 augmentation part 200.1896285 magnetization -0.0426220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.052224 electrons x Angstroem Tr[quadrupol] -14404.704158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -2.323854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17882E-01 rms(broyden)= 0.17881E-01 rms(prec ) = 0.21751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 22.5401 9.4024 2.9556 2.3330 2.3330 1.8583 1.8583 1.4051 1.4051 1.5006 1.3653 0.9864 0.9864 0.6238 0.6238 0.6589 0.6589 0.6626 0.6626 0.5601 0.5601 0.4342 0.3960 0.3590 0.3590 0.3410 0.1483 0.3183 0.1675 0.1710 0.1691 0.1771 0.1810 0.1870 0.2965 0.2891 0.2711 0.2711 0.2229 0.2294 0.2499 0.2441 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32828274 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399995.70770055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29812518 PAW double counting = 61742.90152956 -60121.34750161 entropy T*S EENTRO = 0.00089757 eigenvalues EBANDS = -2543.68478579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73067526 eV energy without entropy = -417.73157282 energy(sigma->0) = -417.73097445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.4223983E-01 (-0.6172863E-04) number of electron 674.0000009 magnetization -0.0712945 augmentation part 200.1926352 magnetization -0.0494220 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.061357 electrons x Angstroem Tr[quadrupol] -14404.696648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.547173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17464E-01 rms(broyden)= 0.17464E-01 rms(prec ) = 0.23712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 22.5518 9.9714 2.9528 2.3349 2.3349 2.0503 2.0503 1.3388 1.3388 1.3888 1.3097 0.9856 0.9856 0.8479 0.8479 0.6210 0.6210 0.6572 0.6572 0.5995 0.5995 0.4679 0.4231 0.1413 0.3843 0.3583 0.3583 0.1675 0.1705 0.1691 0.1760 0.1826 0.1868 0.3341 0.3115 0.2916 0.2916 0.2943 0.2660 0.2246 0.2316 0.2431 0.2496 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10493316 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399994.62425123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24935211 PAW double counting = 61740.78661073 -60119.22989265 entropy T*S EENTRO = 0.00089276 eigenvalues EBANDS = -2544.54103762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77291508 eV energy without entropy = -417.77380785 energy(sigma->0) = -417.77321267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.3058074E-01 (-0.3572858E-04) number of electron 674.0000009 magnetization -0.0083977 augmentation part 200.1935956 magnetization 0.0185472 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.070643 electrons x Angstroem Tr[quadrupol] -14404.735422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -2.721877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15260E-01 rms(broyden)= 0.15260E-01 rms(prec ) = 0.20778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 20.2730 8.1476 2.3311 2.3311 2.5042 2.1439 1.9451 1.3983 1.1809 1.1809 0.9079 0.9079 0.7915 0.7915 0.7060 0.7060 0.5155 0.5155 0.5972 0.5972 0.0720 0.4554 0.4034 0.3670 0.3670 0.1675 0.1682 0.1702 0.1866 0.1746 0.2077 0.3184 0.3065 0.2952 0.2893 0.2689 0.2316 0.2500 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93019384 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399995.14981350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21829386 PAW double counting = 61738.91309885 -60117.35034043 entropy T*S EENTRO = 0.00097676 eigenvalues EBANDS = -2543.84638286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80349582 eV energy without entropy = -417.80447258 energy(sigma->0) = -417.80382141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.2118889E-01 (-0.2409465E-04) number of electron 674.0000009 magnetization -0.0188867 augmentation part 200.1923415 magnetization -0.0080636 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.072905 electrons x Angstroem Tr[quadrupol] -14404.627249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.984299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82362E-02 rms(broyden)= 0.82358E-02 rms(prec ) = 0.10789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 20.2452 8.9345 2.3136 2.3136 2.4592 2.2245 2.1610 1.4502 1.1846 1.1846 0.7986 0.7986 0.9182 0.8791 0.8791 0.6942 0.5203 0.5203 0.6052 0.6052 0.0650 0.4831 0.4238 0.3751 0.3669 0.3518 0.1675 0.1681 0.1700 0.1866 0.1744 0.2073 0.3145 0.3035 0.2951 0.2894 0.2328 0.2674 0.2464 0.2464 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.66776204 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399996.39227605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20240517 PAW double counting = 61740.01683503 -60118.46161473 entropy T*S EENTRO = 0.00101136 eigenvalues EBANDS = -2540.33928518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82468471 eV energy without entropy = -417.82569607 energy(sigma->0) = -417.82502183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.2434081E-01 (-0.1930953E-04) number of electron 674.0000009 magnetization -0.0486552 augmentation part 200.1915608 magnetization -0.0380358 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.081776 electrons x Angstroem Tr[quadrupol] -14404.571954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -6.810667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85580E-02 rms(broyden)= 0.85578E-02 rms(prec ) = 0.12152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 20.3586 9.2148 2.3286 2.3286 2.5688 2.2491 2.2491 1.4363 1.1245 1.1245 1.1793 0.8263 0.8263 0.9068 0.9068 0.5253 0.5253 0.6935 0.6414 0.5690 0.5690 0.0649 0.4502 0.4112 0.3663 0.3663 0.1675 0.1682 0.1701 0.1746 0.1867 0.2059 0.3228 0.3094 0.2959 0.2900 0.2804 0.2328 0.2502 0.2458 0.2458 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84135439 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399997.35776745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18201247 PAW double counting = 61740.92308206 -60119.37565782 entropy T*S EENTRO = 0.00099870 eigenvalues EBANDS = -2537.54352552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84902552 eV energy without entropy = -417.85002422 energy(sigma->0) = -417.84935842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9559 total energy-change (2. order) :-0.1036924E-01 (-0.1025642E-04) number of electron 674.0000009 magnetization -0.0050777 augmentation part 200.1913820 magnetization 0.0092606 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.092604 electrons x Angstroem Tr[quadrupol] -14404.623638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -7.988789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99265E-02 rms(broyden)= 0.99263E-02 rms(prec ) = 0.14135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 20.2597 9.7312 2.2878 2.2878 2.5794 2.3734 2.3734 1.5681 1.1460 1.1460 1.2873 0.9385 0.9385 0.8032 0.8032 0.7764 0.6934 0.5130 0.5130 0.5772 0.5772 0.0650 0.4938 0.4542 0.4037 0.3682 0.3682 0.1675 0.1682 0.1701 0.1745 0.1867 0.2052 0.3198 0.3094 0.2959 0.2902 0.2324 0.2704 0.2564 0.2444 0.2469 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.66317667 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -399999.35824211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17587902 PAW double counting = 61740.52521593 -60118.98109502 entropy T*S EENTRO = 0.00100521 eigenvalues EBANDS = -2534.36581211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85939476 eV energy without entropy = -417.86039997 energy(sigma->0) = -417.85972983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9401 total energy-change (2. order) :-0.5609365E-02 (-0.9879700E-05) number of electron 674.0000009 magnetization 0.0305264 augmentation part 200.1911118 magnetization 0.0343314 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.100074 electrons x Angstroem Tr[quadrupol] -14404.716506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -8.036066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62286E-02 rms(broyden)= 0.62284E-02 rms(prec ) = 0.89999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 20.1462 10.7035 2.2556 2.2556 2.7664 2.7290 2.2346 1.6804 1.1622 1.1622 1.2379 1.0870 0.9265 0.9265 0.8083 0.8083 0.6934 0.5194 0.5194 0.5793 0.5793 0.5692 0.0625 0.4900 0.4092 0.3711 0.3711 0.3553 0.1675 0.1682 0.1700 0.1745 0.1867 0.2052 0.3189 0.3085 0.2958 0.2900 0.2323 0.2681 0.2438 0.2470 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61585719 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400001.05416101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17331447 PAW double counting = 61739.91713201 -60118.37217493 entropy T*S EENTRO = 0.00102979 eigenvalues EBANDS = -2532.62647928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86500412 eV energy without entropy = -417.86603391 energy(sigma->0) = -417.86534738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9047 total energy-change (2. order) :-0.2870205E-02 (-0.7972147E-05) number of electron 674.0000009 magnetization 0.0573573 augmentation part 200.1912106 magnetization 0.0530128 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.105184 electrons x Angstroem Tr[quadrupol] -14404.795655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -7.818723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34950E-02 rms(broyden)= 0.34946E-02 rms(prec ) = 0.45130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 14.4892 11.0178 2.6882 2.6882 1.7486 1.7486 1.8373 1.4668 1.2584 1.2584 0.9450 0.9450 0.8268 0.8268 0.6484 0.6484 0.5266 0.5266 0.5750 0.4952 0.0603 0.4189 0.3957 0.3690 0.3653 0.1853 0.1744 0.1677 0.1677 0.1699 0.3207 0.3080 0.2947 0.2912 0.2335 0.2416 0.2476 0.2525 0.2525 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83317024 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400002.17135596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17155631 PAW double counting = 61739.40042295 -60117.85390504 entropy T*S EENTRO = 0.00104693 eigenvalues EBANDS = -2531.72928741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86787433 eV energy without entropy = -417.86892126 energy(sigma->0) = -417.86822330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7364 total energy-change (2. order) :-0.5238093E-03 (-0.2461764E-05) number of electron 674.0000009 magnetization 0.0283241 augmentation part 200.1910958 magnetization 0.0175930 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.107077 electrons x Angstroem Tr[quadrupol] -14404.994458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000335 eV added-field ion interaction -4.445187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35715E-02 rms(broyden)= 0.35713E-02 rms(prec ) = 0.40986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 14.4474 11.2106 3.0603 2.6145 1.7912 1.7912 1.8239 1.6426 1.2054 1.2054 0.9868 0.9868 0.8483 0.8483 0.7071 0.7071 0.5080 0.5080 0.5635 0.5409 0.5409 0.0545 0.4006 0.3860 0.3621 0.3621 0.1850 0.1745 0.1699 0.1675 0.1677 0.3177 0.3072 0.2916 0.2338 0.2707 0.2681 0.2419 0.2453 0.2530 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20669426 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400002.60245167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17231917 PAW double counting = 61739.31827686 -60117.76905869 entropy T*S EENTRO = 0.00105671 eigenvalues EBANDS = -2534.67571242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86839814 eV energy without entropy = -417.86945485 energy(sigma->0) = -417.86875037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6716 total energy-change (2. order) :-0.4731946E-03 (-0.1289921E-05) number of electron 674.0000009 magnetization 0.0091892 augmentation part 200.1913366 magnetization 0.0039763 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.109269 electrons x Angstroem Tr[quadrupol] -14405.097799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -3.232102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18140E-02 rms(broyden)= 0.18137E-02 rms(prec ) = 0.20849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 14.4257 11.1238 3.2336 2.5897 1.7977 1.7977 1.8871 1.6016 1.2181 1.2181 1.0659 1.0659 0.9694 0.8195 0.8195 0.6992 0.5220 0.5220 0.0564 0.5904 0.5383 0.5383 0.4384 0.4384 0.3732 0.3666 0.3400 0.1845 0.1743 0.1698 0.1678 0.1674 0.3166 0.3056 0.2918 0.2689 0.2339 0.2379 0.2435 0.2547 0.2547 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41976570 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400003.26582225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17232066 PAW double counting = 61738.92693840 -60117.37680763 entropy T*S EENTRO = 0.00106177 eigenvalues EBANDS = -2535.22680562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86887133 eV energy without entropy = -417.86993310 energy(sigma->0) = -417.86922525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.3254562E-03 (-0.8456538E-06) number of electron 674.0000009 magnetization 0.0063708 augmentation part 200.1914882 magnetization 0.0046493 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.110075 electrons x Angstroem Tr[quadrupol] -14405.142374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -2.927532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91357E-03 rms(broyden)= 0.91303E-03 rms(prec ) = 0.10397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 14.4892 11.1130 3.4347 2.5087 1.8071 1.8071 2.1493 1.6024 1.6024 1.0971 1.0971 1.0996 1.0996 0.8644 0.8644 0.7165 0.5494 0.5494 0.0594 0.5974 0.5337 0.5337 0.5428 0.4143 0.3798 0.3689 0.3689 0.1845 0.1743 0.1698 0.1678 0.1674 0.3278 0.3175 0.3053 0.2918 0.2689 0.2338 0.2385 0.2438 0.2547 0.2547 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72433000 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400003.72453773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17230461 PAW double counting = 61738.64516991 -60117.09345175 entropy T*S EENTRO = 0.00107225 eigenvalues EBANDS = -2535.07456174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86919679 eV energy without entropy = -417.87026904 energy(sigma->0) = -417.86955420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6311 total energy-change (2. order) :-0.4412534E-03 (-0.7292122E-06) number of electron 674.0000009 magnetization 0.0050324 augmentation part 200.1914094 magnetization 0.0038245 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.111006 electrons x Angstroem Tr[quadrupol] -14405.147750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -3.283495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70797E-03 rms(broyden)= 0.70740E-03 rms(prec ) = 0.84131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 14.5710 11.2088 3.6789 2.5088 2.5088 1.8338 1.8338 1.7951 1.5698 1.0970 1.0970 1.0997 1.0997 0.8973 0.8973 0.8385 0.5483 0.5483 0.5972 0.5415 0.5415 0.5417 0.0580 0.4737 0.4238 0.3754 0.3667 0.3437 0.1843 0.1743 0.1697 0.1678 0.1674 0.3183 0.3084 0.3029 0.2919 0.2687 0.2339 0.2384 0.2547 0.2547 0.2511 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36836074 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400004.15688758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17270781 PAW double counting = 61738.64193641 -60117.08924752 entropy T*S EENTRO = 0.00107202 eigenvalues EBANDS = -2534.28805757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86963804 eV energy without entropy = -417.87071005 energy(sigma->0) = -417.86999538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5515 total energy-change (2. order) :-0.4351443E-03 (-0.5896891E-06) number of electron 674.0000009 magnetization -0.0034779 augmentation part 200.1912272 magnetization -0.0041572 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.112141 electrons x Angstroem Tr[quadrupol] -14405.144358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -3.651656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61678E-03 rms(broyden)= 0.61610E-03 rms(prec ) = 0.76364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 11.1900 11.1900 4.0127 2.4325 2.1121 2.1121 1.5882 1.5038 1.1429 1.1429 0.9111 0.9111 0.9492 0.8039 0.8039 0.5488 0.5488 0.6437 0.6289 0.0473 0.5207 0.5207 0.4156 0.4007 0.3695 0.1730 0.1730 0.1665 0.1684 0.3391 0.3156 0.3033 0.2914 0.2854 0.2320 0.2694 0.2569 0.2399 0.2432 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00019296 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400004.47254954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17299876 PAW double counting = 61738.77013507 -60117.21777473 entropy T*S EENTRO = 0.00107099 eigenvalues EBANDS = -2533.60462435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87007318 eV energy without entropy = -417.87114418 energy(sigma->0) = -417.87043018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5218 total energy-change (2. order) :-0.2496704E-03 (-0.2926370E-06) number of electron 674.0000009 magnetization 0.0023428 augmentation part 200.1911806 magnetization 0.0033212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.113058 electrons x Angstroem Tr[quadrupol] -14405.124522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -4.356151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57472E-03 rms(broyden)= 0.57404E-03 rms(prec ) = 0.74430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 11.4531 11.4531 4.1116 2.5089 2.1419 2.1419 1.6049 1.5060 1.1540 1.1540 0.9095 0.9095 0.9865 0.8128 0.8128 0.5564 0.5564 0.0492 0.6669 0.6278 0.5222 0.5222 0.4802 0.3989 0.3989 0.3719 0.1730 0.1730 0.1666 0.1683 0.3348 0.3151 0.3035 0.2919 0.2315 0.2793 0.2692 0.2560 0.2502 0.2395 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29569135 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400004.75201600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17302027 PAW double counting = 61738.72546204 -60117.17319223 entropy T*S EENTRO = 0.00106539 eigenvalues EBANDS = -2532.62083132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87032285 eV energy without entropy = -417.87138824 energy(sigma->0) = -417.87067798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4183 total energy-change (2. order) :-0.1512932E-03 (-0.1970978E-06) number of electron 674.0000009 magnetization -0.0020638 augmentation part 200.1910495 magnetization -0.0024324 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.113487 electrons x Angstroem Tr[quadrupol] -14405.113223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -4.711279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44680E-03 rms(broyden)= 0.44593E-03 rms(prec ) = 0.58961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 11.7153 11.7153 4.4219 2.4405 2.4405 1.9308 1.6828 1.1611 1.1611 1.4565 1.4005 0.8909 0.8909 0.8606 0.8606 0.7164 0.5570 0.5570 0.6406 0.0479 0.5847 0.5235 0.5235 0.4050 0.4050 0.3727 0.1732 0.1732 0.1666 0.1676 0.3390 0.2119 0.3148 0.3037 0.2940 0.2846 0.2695 0.2352 0.2390 0.2457 0.2535 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94056116 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400004.90985343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17331928 PAW double counting = 61738.78235781 -60117.23012146 entropy T*S EENTRO = 0.00106889 eigenvalues EBANDS = -2532.10828404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87047415 eV energy without entropy = -417.87154303 energy(sigma->0) = -417.87083044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3802 total energy-change (2. order) :-0.1041825E-03 (-0.1288529E-06) number of electron 674.0000009 magnetization -0.0023209 augmentation part 200.1910950 magnetization -0.0018841 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.113903 electrons x Angstroem Tr[quadrupol] -14405.104035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -5.068404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26871E-03 rms(broyden)= 0.26727E-03 rms(prec ) = 0.31764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 11.7181 11.7181 4.6697 2.4653 2.4653 1.8652 1.8652 1.1584 1.1584 1.4581 1.4581 0.9034 0.9034 0.9007 0.8173 0.7910 0.5562 0.5562 0.6312 0.6312 0.0437 0.5184 0.5184 0.4108 0.4013 0.3736 0.3721 0.1732 0.1732 0.1666 0.1676 0.1933 0.3257 0.3147 0.3025 0.2922 0.2761 0.2328 0.2687 0.2389 0.2449 0.2557 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58343318 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400005.05754120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17321659 PAW double counting = 61738.69238624 -60117.14017029 entropy T*S EENTRO = 0.00106804 eigenvalues EBANDS = -2531.60344855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87057833 eV energy without entropy = -417.87164637 energy(sigma->0) = -417.87093434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.5599908E-04 (-0.7911909E-07) number of electron 674.0000009 magnetization 0.0020320 augmentation part 200.1911062 magnetization 0.0025011 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.114133 electrons x Angstroem Tr[quadrupol] -14405.109674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -5.078615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18093E-03 rms(broyden)= 0.17879E-03 rms(prec ) = 0.21323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 12.1197 12.1197 4.7920 2.5536 2.5536 1.9064 1.9064 1.5931 1.4339 1.0880 1.0880 1.1327 0.8625 0.8625 0.8329 0.8329 0.5775 0.5775 0.6586 0.6586 0.0337 0.5622 0.5302 0.5302 0.4010 0.4010 0.3722 0.3472 0.1734 0.1734 0.1668 0.1696 0.1696 0.3152 0.3134 0.3009 0.2922 0.2327 0.2391 0.2443 0.2507 0.2559 0.2744 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57322022 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400005.17097342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17325854 PAW double counting = 61738.64762105 -60117.09542400 entropy T*S EENTRO = 0.00107160 eigenvalues EBANDS = -2531.47988598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87063433 eV energy without entropy = -417.87170593 energy(sigma->0) = -417.87099153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3068 total energy-change (2. order) :-0.2515410E-04 (-0.5235707E-07) number of electron 674.0000009 magnetization -0.0004439 augmentation part 200.1910824 magnetization -0.0009365 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.114243 electrons x Angstroem Tr[quadrupol] -14405.095732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -5.424382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14373E-03 rms(broyden)= 0.14105E-03 rms(prec ) = 0.15901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 10.6734 7.1256 4.3087 2.4391 2.4391 2.0278 1.8830 1.3286 1.3286 1.1981 1.1981 0.8256 0.8256 0.5833 0.5833 0.0303 0.7129 0.6398 0.6398 0.5219 0.5219 0.4560 0.4112 0.3919 0.1765 0.1670 0.1687 0.1711 0.3418 0.3302 0.3099 0.3064 0.2944 0.2332 0.2409 0.2450 0.2535 0.2604 0.2731 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22745330 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400005.24853195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17345506 PAW double counting = 61738.64073765 -60117.08841775 entropy T*S EENTRO = 0.00106944 eigenvalues EBANDS = -2531.05690287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87065948 eV energy without entropy = -417.87172892 energy(sigma->0) = -417.87101596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2890 total energy-change (2. order) :-0.1103791E-04 (-0.2747504E-07) number of electron 674.0000009 magnetization -0.0008577 augmentation part 200.1911059 magnetization -0.0007757 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.114414 electrons x Angstroem Tr[quadrupol] -14405.081771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -5.773892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10323E-03 rms(broyden)= 0.99470E-04 rms(prec ) = 0.12861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 10.6741 7.1483 4.3892 2.5220 2.5220 2.0025 1.9768 1.4242 1.3352 1.3352 1.2034 0.5742 0.5742 0.8608 0.8218 0.0281 0.7464 0.6378 0.6378 0.5783 0.5783 0.4929 0.4145 0.3915 0.1765 0.1670 0.1687 0.1710 0.3596 0.3370 0.3303 0.3106 0.3049 0.2260 0.2893 0.2398 0.2449 0.2522 0.2600 0.2724 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87794119 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400005.30471008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17342460 PAW double counting = 61738.60112997 -60117.04879662 entropy T*S EENTRO = 0.00106946 eigenvalues EBANDS = -2530.65120668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87067052 eV energy without entropy = -417.87173998 energy(sigma->0) = -417.87102701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2477 total energy-change (2. order) :-0.9403739E-06 (-0.1184645E-07) number of electron 674.0000009 magnetization -0.0008577 augmentation part 200.1911059 magnetization -0.0007757 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.114508 electrons x Angstroem Tr[quadrupol] -14405.066052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -6.120252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53158071 Ewald energy TEWEN = 350092.52984434 -Hartree energ DENC = -400005.33595327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17344155 PAW double counting = 61738.59815003 -60117.04590802 entropy T*S EENTRO = 0.00107006 eigenvalues EBANDS = -2530.27353017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87067146 eV energy without entropy = -417.87174152 energy(sigma->0) = -417.87102815 -------------------------------------------------------------------------------------------------------- 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 -73.8389 2 -73.8345 3 -73.8415 4 -73.8250 5 -73.8447 6 -73.8156 7 -73.8345 8 -73.8433 9 -73.8128 10 -73.8305 11 -73.8274 12 -73.8289 13 -73.8176 14 -73.8216 15 -73.8345 16 -73.8250 17 -74.3530 18 -74.3536 19 -74.3632 20 -74.3505 21 -74.3480 22 -74.3563 23 -74.3519 24 -74.3350 25 -74.3580 26 -74.3640 27 -74.3477 28 -74.3324 29 -74.3663 30 -74.3537 31 -74.3265 32 -74.3613 33 -74.3667 34 -74.3345 35 -74.3791 36 -74.3519 37 -74.3377 38 -74.3508 39 -74.3497 40 -74.3438 41 -74.3570 42 -74.3666 43 -74.3682 44 -74.3493 45 -74.3503 46 -74.3552 47 -74.3545 48 -74.3408 49 -73.9814 50 -73.8048 51 -74.0431 52 -73.8208 53 -73.8410 54 -73.8568 55 -73.8370 56 -73.8608 57 -73.8125 58 -73.8302 59 -73.8463 60 -73.8536 61 -73.8667 62 -73.8403 63 -73.8741 64 -73.8609 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393 3.5065 0.00000 394 3.5175 0.00000 395 3.5257 0.00000 396 3.5632 0.00000 397 3.6079 0.00000 398 4.2496 0.00000 399 4.3328 0.00000 400 4.3896 0.00000 401 4.4870 0.00000 402 4.4984 0.00000 403 4.5917 0.00000 404 4.7698 0.00000 405 5.1195 0.00000 406 5.2513 0.00000 407 5.2840 0.00000 408 5.3302 0.00000 409 5.3560 0.00000 410 5.3873 0.00000 411 5.4272 0.00000 412 5.4450 0.00000 413 5.4796 0.00000 414 5.5143 0.00000 415 5.6908 0.00000 416 5.8230 0.00000 417 5.8718 0.00000 418 5.9052 0.00000 419 5.9074 0.00000 420 5.9646 0.00000 421 6.0119 0.00000 422 6.0326 0.00000 423 6.1337 0.00000 424 6.2881 0.00000 425 6.3252 0.00000 426 6.3943 0.00000 427 6.4204 0.00000 428 6.4348 0.00000 429 6.4833 0.00000 430 6.5490 0.00000 431 6.6694 0.00000 432 6.7906 0.00000 433 6.8242 0.00000 434 6.8615 0.00000 435 6.9207 0.00000 436 6.9869 0.00000 437 7.0584 0.00000 438 7.0760 0.00000 439 7.1135 0.00000 440 7.1673 0.00000 441 7.1914 0.00000 442 7.2134 0.00000 443 7.2550 0.00000 444 7.3106 0.00000 445 7.3503 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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) -37.63045 E6 (eV) : -19.8895 E8 (eV) : -17.7409 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385794.79340385033.60063************ -277.64983 144.48752 161.27897 Hartree395995.34935395375.28936************ -142.96282 117.58694 171.92762 E(xc) -2990.14024 -2990.61627 -3010.04070 -0.51740 0.09493 -0.15072 Local ************************799908.27813 396.91623 -257.62375 -336.06956 n-local 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0.639E+02 -.827E+02 0.282E+03 -.496E+01 0.612E+01 0.141E+01 0.294E-04 -.470E-04 0.149E-03 -.482E+02 -.759E+02 -.276E+03 0.519E+02 0.822E+02 0.273E+03 -.373E+01 -.651E+01 0.221E+01 0.202E-04 0.416E-04 0.126E-03 -.450E+02 0.814E+01 -.311E+03 0.524E+02 -.887E+01 0.312E+03 -.761E+01 0.661E+00 -.813E+00 0.145E-04 0.106E-04 0.196E-03 0.345E+02 -.881E+02 -.314E+03 -.364E+02 0.959E+02 0.314E+03 0.184E+01 -.789E+01 -.246E+00 -.409E-04 0.971E-04 0.221E-03 -.377E+00 0.349E+02 -.175E+04 -.365E+02 -.366E+02 0.177E+04 0.370E+02 0.170E+01 -.163E+02 0.923E-04 0.197E-04 0.766E-03 0.146E+03 0.439E+02 -.187E+04 -.174E+03 -.778E+02 0.188E+04 0.277E+02 0.338E+02 -.353E+01 -.160E-03 0.161E-03 0.139E-02 -.309E+03 0.330E+02 -.144E+04 0.357E+03 -.337E+02 0.143E+04 -.489E+02 0.590E+00 0.804E+01 0.684E-03 -.859E-04 0.208E-02 0.151E+03 -.248E+03 -.145E+04 -.177E+03 0.291E+03 0.146E+04 0.258E+02 -.430E+02 -.216E+01 -.306E-03 0.633E-03 0.218E-02 0.893E+02 0.211E+03 -.150E+04 -.928E+02 -.217E+03 0.150E+04 0.386E+01 0.629E+01 -.198E+01 0.221E-04 -.200E-03 0.217E-02 ----------------------------------------------------------------------------------------------- -.311E+02 0.769E+01 0.143E+02 0.242E-12 0.284E-13 -.186E-10 0.311E+02 -.769E+01 -.139E+02 0.337E-03 0.596E-03 -.335E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04829 6.38587 29.04716 0.001918 -0.001148 0.018747 9.66366 8.78397 29.04465 0.000266 0.000096 0.020406 8.27889 6.38632 29.04419 0.000981 -0.000125 0.011451 6.89157 8.78693 29.03872 0.000916 -0.000075 0.015870 12.43562 3.98395 0.00472 0.004113 -0.000158 0.026984 11.04937 1.58551 29.04606 0.003922 0.000476 0.017043 9.66453 3.98332 29.04251 0.002053 -0.001969 0.014453 2.73513 1.58598 0.00692 0.001661 -0.000222 0.024360 15.20530 8.78763 29.03922 0.001909 -0.004758 0.018352 13.81901 6.38537 29.04924 0.002591 -0.002078 0.026614 12.43468 8.78478 29.04257 0.001648 -0.000415 0.021608 5.50508 6.38610 29.04348 0.000012 -0.002256 0.021405 8.27898 1.58233 29.04442 -0.001207 0.001115 0.015494 6.89170 3.98296 29.04395 -0.001239 0.000109 0.021885 5.50511 1.58245 0.00229 0.000457 -0.001259 0.022380 4.11822 3.98306 0.00362 0.000858 0.001527 0.021154 12.43560 7.18188 2.29372 0.005899 0.003824 -0.044932 11.05298 4.78412 2.29391 0.005707 -0.002050 -0.046439 9.66579 7.18356 2.29556 0.001741 0.003435 -0.050258 13.82707 4.78106 2.31202 -0.010869 0.007339 -0.054770 11.04886 9.58321 2.29495 0.004790 0.006021 -0.044716 4.12301 2.38885 2.31800 -0.002320 -0.009411 -0.056261 8.28253 9.58668 2.29152 -0.002756 0.006510 -0.045838 12.45016 2.39012 2.31103 -0.004979 0.000850 -0.044221 8.28030 4.78292 2.28298 -0.003804 -0.000236 -0.044743 6.89433 7.18638 2.28297 -0.001490 0.000227 -0.042703 5.50482 4.78254 2.29426 0.015899 0.009184 -0.058277 15.20713 7.18095 2.28638 0.001699 0.010516 -0.051632 9.66860 2.38352 2.29208 0.000760 0.011851 -0.041263 13.82209 9.58697 2.29055 -0.003796 -0.002227 -0.044495 6.88707 2.38516 2.29317 0.008260 0.003159 -0.050783 16.59656 9.59117 2.28480 0.008062 -0.001173 -0.046389 5.49668 3.18639 4.56288 0.002675 0.002944 0.024629 4.12278 5.58338 4.55826 0.002600 0.009532 0.045972 2.75300 3.19163 4.60228 -0.008040 0.002974 0.037646 12.43468 5.58074 4.55619 -0.000924 0.007831 0.025121 6.89419 0.78464 4.54955 0.003719 0.005608 0.016613 11.05393 7.98286 4.54963 0.002921 0.007062 0.019870 4.11992 0.77870 4.55951 -0.002541 0.002318 0.023186 13.82631 7.98837 4.53954 -0.001251 0.006305 0.017860 9.66789 5.57722 4.54648 -0.007056 0.007890 0.024100 8.28292 3.17604 4.53308 0.007639 0.001852 -0.006250 6.89935 5.59012 4.52856 0.000847 0.016310 0.008436 11.05936 3.17800 4.54959 -0.004849 0.008648 0.022196 8.27855 7.98841 4.54151 -0.002161 -0.003962 0.026208 1.35369 0.78862 4.55125 -0.003221 0.004661 0.017793 5.50610 7.99590 4.52684 0.003035 0.000825 0.018400 9.66908 0.78531 4.54974 -0.002321 0.006691 0.017211 6.89451 3.98046 6.77616 -0.011633 0.004289 -0.000521 5.50595 1.56375 6.85105 0.000759 0.001844 -0.012514 4.09549 3.99107 6.91665 0.001518 0.004013 -0.013830 8.28091 1.57604 6.85550 -0.003250 0.003143 -0.004226 5.51743 6.41224 6.80957 -0.009315 0.005659 -0.001051 15.20892 8.78841 6.84615 -0.004045 0.007764 -0.008522 13.80708 6.40378 6.83825 0.001224 0.004659 -0.006632 12.43640 8.78255 6.85054 -0.001686 0.012383 -0.009016 2.72857 1.56527 6.86855 -0.009026 0.001480 -0.011867 12.41476 3.98321 6.86498 -0.012809 0.007098 -0.010498 11.04918 1.57900 6.85614 -0.005658 0.011733 -0.010966 9.67045 3.98034 6.84472 0.007376 0.012756 -0.003860 9.66545 8.77790 6.85335 -0.006315 0.000925 -0.011546 8.28964 6.38828 6.84489 -0.001626 0.014084 -0.003693 6.89617 8.78397 6.84331 -0.003679 0.002246 -0.010475 11.04724 6.38344 6.85465 -0.010816 0.005668 -0.012813 7.72930 3.49756 9.23066 -0.114790 0.101973 -0.037060 7.59566 5.05122 9.12686 -0.065014 -0.134244 0.039579 5.30169 4.35360 9.32787 -0.167318 -0.068137 -0.013820 4.11560 5.37131 9.25261 -0.059143 -0.114929 -0.022697 7.10381 4.23880 9.41139 0.155880 -0.053562 0.025525 4.31199 4.40895 9.22472 0.185861 -0.041467 -0.033907 8.73772 4.31402 11.77786 -0.044716 -0.037720 0.197168 6.59899 5.54999 12.06690 -0.164741 0.235631 0.084511 7.30565 4.29128 12.01679 0.308223 -0.111452 0.003258 ----------------------------------------------------------------------------------- total drift: 0.000189 0.000521 -0.001851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5011198082 eV energy without entropy= -455.5021898654 energy(sigma->0) = -455.50147649 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.790 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.203 7.790 15 0.375 0.214 7.202 7.790 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.836 19 0.366 0.273 7.196 7.835 20 0.365 0.273 7.197 7.835 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.196 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.200 7.836 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.196 7.833 33 0.366 0.276 7.195 7.837 34 0.365 0.273 7.199 7.837 35 0.366 0.274 7.191 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.199 7.838 45 0.366 0.272 7.199 7.837 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.371 0.227 7.211 7.809 50 0.374 0.212 7.211 7.797 51 0.352 0.227 7.182 7.761 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.376 0.216 7.199 7.792 62 0.379 0.218 7.208 7.804 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.149 0.621 0.346 2.116 66 1.143 0.621 0.342 2.106 67 1.141 0.663 0.337 2.142 68 1.164 0.621 0.346 2.132 69 0.147 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.624 0.000 0.779 73 0.521 0.697 0.112 1.330 -------------------------------------------------- tot 29.40 21.37 462.31 513.08 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): 6410.930 User time (sec): 4966.238 System time (sec): 1444.692 Elapsed time (sec): 6414.359 Maximum memory used (kb): 215808. Average memory used (kb): N/A Minor page faults: 184969 Major page faults: 0 Voluntary context switches: 3687