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 2024.09.17 22:15:13 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 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.414 0.665 0.000- 2 2.77 1 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.79 26 2.79 19 2.79 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.79 23 2.79 26 2.79 5 0.914 0.415 0.000- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.79 20 2.79 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.79 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.79 25 2.79 8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.79 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.79 30 2.79 31 2.79 14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.164 0.415 0.000- 8 2.77 5 2.77 12 2.77 15 2.77 14 2.77 10 2.77 22 2.79 27 2.79 20 2.79 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 34 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 35 2.77 21 2.77 16 2.79 8 2.79 15 2.79 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.79 8 2.79 4 2.79 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78 35 2.78 8 2.79 5 2.79 6 2.79 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.79 3 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 34 2.77 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77 26 2.77 16 2.79 12 2.79 14 2.79 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77 34 2.78 12 2.79 10 2.79 9 2.79 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.79 13 2.79 7 2.79 30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.79 13 2.79 11 2.79 31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.79 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.78 9 2.79 4 2.79 6 2.79 33 0.331 0.331 0.157- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78 49 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 20 2.77 43 2.77 47 2.77 36 2.77 40 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.78 58 2.79 57 2.80 51 2.81 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77 41 2.78 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.80 56 2.80 41 0.582 0.581 0.156- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.331 0.582 0.156- 25 2.76 27 2.76 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.79 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.77 53 2.79 54 2.80 63 2.80 48 0.832 0.081 0.156- 32 2.76 30 2.76 42 2.77 29 2.77 37 2.77 46 2.77 47 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 51 2.79 49 2.79 39 2.79 33 2.80 51 0.165 0.414 0.237- 58 2.79 57 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80 49 2.80 54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.166 0.162 0.235- 63 2.75 59 2.77 61 2.77 50 2.79 51 2.79 58 2.79 46 2.79 39 2.80 35 2.80 58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.498 0.365 0.327- 69 0.95 66 1.64 67 2.36 66 0.413 0.533 0.316- 69 1.02 65 1.64 67 2.30 49 2.70 62 2.75 67 0.255 0.458 0.324- 70 1.00 68 1.54 66 2.30 65 2.36 68 0.097 0.561 0.322- 70 0.97 67 1.54 69 0.416 0.451 0.333- 65 0.95 66 1.02 70 0.164 0.465 0.314- 68 0.97 67 1.00 71 0.567 0.442 0.394- 72 0.295 0.574 0.411- 73 0.425 0.450 0.403- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664383040 0.665201900 0.000367320 0.414432660 0.915133680 0.000353970 0.414437640 0.665184000 0.000375780 0.164414050 0.915202650 0.000318260 0.914410460 0.415123310 0.000376700 0.914391040 0.165146370 0.000321060 0.664435880 0.415146020 0.000327360 0.164385330 0.165159510 0.000370190 0.914371930 0.915248040 0.000349670 0.914370830 0.665227250 0.000371820 0.664412660 0.915171690 0.000335440 0.164404990 0.665207020 0.000381100 0.664502560 0.165112890 0.000333500 0.414472490 0.415149940 0.000381660 0.414470450 0.165128220 0.000376430 0.164421180 0.415159700 0.000346720 0.747796310 0.748367590 0.078864040 0.747814840 0.498488960 0.078840390 0.497788950 0.748438110 0.078922480 0.998040320 0.498354590 0.079006660 0.497710230 0.998437930 0.078854490 0.247631260 0.248698090 0.078981360 0.247835210 0.998492160 0.078826380 0.998012860 0.248683490 0.078980470 0.497708470 0.498547390 0.078857210 0.247798240 0.748460550 0.078865600 0.247639260 0.498383760 0.078987240 0.997932090 0.748168000 0.078890720 0.747888410 0.248388740 0.078843860 0.747786620 0.998507780 0.078857480 0.497466710 0.248592570 0.078900360 0.997790950 0.998473520 0.078836590 0.330674260 0.331490620 0.156788760 0.081769050 0.580921730 0.156861620 0.082260670 0.331863090 0.157228960 0.831372430 0.581172990 0.156378890 0.581724620 0.081402380 0.156256400 0.581638250 0.831205510 0.156350100 0.331582640 0.080941550 0.156342390 0.831619540 0.831367030 0.156200110 0.581587040 0.580922000 0.156440480 0.581974680 0.330841780 0.156111510 0.331455250 0.581501140 0.156435110 0.831760490 0.330995560 0.156255460 0.331361630 0.831215550 0.156375170 0.081190940 0.081403790 0.156205900 0.081134620 0.831436110 0.156241720 0.831503340 0.081308130 0.156486880 0.417656120 0.413236060 0.234650900 0.416823170 0.161790810 0.235325850 0.165076090 0.413545370 0.237094410 0.665742010 0.163504120 0.235952430 0.165160590 0.666031930 0.235256810 0.914864590 0.914294640 0.235573650 0.913184510 0.665300330 0.235240530 0.665348680 0.913703090 0.235558440 0.165518590 0.161977150 0.235396340 0.913650690 0.413885370 0.235478930 0.915253630 0.163718800 0.235647540 0.665783940 0.413714600 0.235818180 0.415615930 0.913202240 0.235595680 0.415857710 0.663950420 0.236089850 0.165422040 0.913856100 0.235524430 0.664949310 0.663897010 0.235680370 0.498382890 0.365093570 0.327096740 0.413270840 0.532793260 0.316175730 0.254651690 0.457516800 0.323670650 0.096934020 0.561434250 0.321716940 0.415550380 0.451060160 0.333295450 0.164379360 0.464884900 0.314401520 0.566980690 0.441553040 0.394284530 0.294809360 0.574047430 0.411435490 0.425329950 0.450153580 0.402858230 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66438304 0.66520190 0.00036732 0.41443266 0.91513368 0.00035397 0.41443764 0.66518400 0.00037578 0.16441405 0.91520265 0.00031826 0.91441046 0.41512331 0.00037670 0.91439104 0.16514637 0.00032106 0.66443588 0.41514602 0.00032736 0.16438533 0.16515951 0.00037019 0.91437193 0.91524804 0.00034967 0.91437083 0.66522725 0.00037182 0.66441266 0.91517169 0.00033544 0.16440499 0.66520702 0.00038110 0.66450256 0.16511289 0.00033350 0.41447249 0.41514994 0.00038166 0.41447045 0.16512822 0.00037643 0.16442118 0.41515970 0.00034672 0.74779631 0.74836759 0.07886404 0.74781484 0.49848896 0.07884039 0.49778895 0.74843811 0.07892248 0.99804032 0.49835459 0.07900666 0.49771023 0.99843793 0.07885449 0.24763126 0.24869809 0.07898136 0.24783521 0.99849216 0.07882638 0.99801286 0.24868349 0.07898047 0.49770847 0.49854739 0.07885721 0.24779824 0.74846055 0.07886560 0.24763926 0.49838376 0.07898724 0.99793209 0.74816800 0.07889072 0.74788841 0.24838874 0.07884386 0.74778662 0.99850778 0.07885748 0.49746671 0.24859257 0.07890036 0.99779095 0.99847352 0.07883659 0.33067426 0.33149062 0.15678876 0.08176905 0.58092173 0.15686162 0.08226067 0.33186309 0.15722896 0.83137243 0.58117299 0.15637889 0.58172462 0.08140238 0.15625640 0.58163825 0.83120551 0.15635010 0.33158264 0.08094155 0.15634239 0.83161954 0.83136703 0.15620011 0.58158704 0.58092200 0.15644048 0.58197468 0.33084178 0.15611151 0.33145525 0.58150114 0.15643511 0.83176049 0.33099556 0.15625546 0.33136163 0.83121555 0.15637517 0.08119094 0.08140379 0.15620590 0.08113462 0.83143611 0.15624172 0.83150334 0.08130813 0.15648688 0.41765612 0.41323606 0.23465090 0.41682317 0.16179081 0.23532585 0.16507609 0.41354537 0.23709441 0.66574201 0.16350412 0.23595243 0.16516059 0.66603193 0.23525681 0.91486459 0.91429464 0.23557365 0.91318451 0.66530033 0.23524053 0.66534868 0.91370309 0.23555844 0.16551859 0.16197715 0.23539634 0.91365069 0.41388537 0.23547893 0.91525363 0.16371880 0.23564754 0.66578394 0.41371460 0.23581818 0.41561593 0.91320224 0.23559568 0.41585771 0.66395042 0.23608985 0.16542204 0.91385610 0.23552443 0.66494931 0.66389701 0.23568037 0.49838289 0.36509357 0.32709674 0.41327084 0.53279326 0.31617573 0.25465169 0.45751680 0.32367065 0.09693402 0.56143425 0.32171694 0.41555038 0.45106016 0.33329545 0.16437936 0.46488490 0.31440152 0.56698069 0.44155304 0.39428453 0.29480936 0.57404743 0.41143549 0.42532995 0.45015358 0.40285823 position of ions in cartesian coordinates (Angst): 11.05346136 6.38696052 0.01067153 9.66777083 8.78668971 0.01028368 8.28224257 6.38678865 0.01091731 6.89622193 8.78735192 0.00924622 12.43919219 3.98582174 0.01094404 11.05324229 1.58565895 0.00932757 9.66787500 3.98603979 0.00951060 2.73807709 1.58578511 0.01075491 15.21118129 8.78778774 0.01015876 13.82519143 6.38720392 0.01080227 12.43948471 8.78705466 0.00974534 5.51028328 6.38700968 0.01107187 8.28256819 1.58533749 0.00968898 6.89657771 3.98607743 0.01108814 5.51057226 1.58548468 0.01093620 4.12433804 3.98617114 0.01007305 12.43928073 7.18547896 2.29119048 11.05429656 4.78626009 2.29050339 9.66786515 7.18615606 2.29288830 13.82777647 4.78496994 2.29533394 11.05285381 9.58653853 2.29091303 4.12410828 2.38788386 2.29459891 8.28281517 9.58705922 2.29009637 12.44343284 2.38774368 2.29457305 8.28171624 4.78682111 2.29099205 6.89636763 7.18637151 2.29123580 5.50831693 4.78525001 2.29476974 15.21140460 7.18356258 2.29196560 9.66869423 2.38491363 2.29060420 13.82581286 9.58720919 2.29099990 6.89342390 2.38687071 2.29224567 16.59739586 9.58688025 2.29039299 5.50375391 3.18281939 4.55509145 4.12687564 5.57774137 4.55720821 2.75168214 3.18639567 4.56788032 12.43904593 5.58015385 4.54318374 6.90077248 0.78158795 4.53962511 11.05631084 7.98085029 4.54234732 4.12491886 0.77716327 4.54212333 13.82872369 7.98240113 4.53798975 9.66830903 5.57774396 4.54497308 8.28629964 3.17658953 4.53541571 6.89833341 5.58330459 4.54481707 11.05650231 3.17806605 4.53959780 8.28157473 7.98094669 4.54307567 1.35141362 0.78160149 4.53815797 5.50855564 7.98306441 4.53919862 9.66952161 0.78068300 4.54632111 6.92126480 3.96770124 6.81717432 5.51815587 1.55344042 6.83678325 4.12265000 3.97067109 6.88816418 8.28739172 1.56989083 6.85498691 5.52323339 6.39493009 6.83477747 15.21135824 8.77863363 6.84398244 13.81244393 6.38790560 6.83430450 12.44172116 8.77295384 6.84354055 2.73300018 1.55522957 6.83883115 12.42390624 3.97393561 6.84123059 11.05489207 1.57195208 6.84612912 9.67488580 3.97229596 6.85108662 9.67018279 8.76814491 6.84462246 8.29114845 6.37494439 6.85897929 6.89993288 8.77442297 6.84255248 11.05250595 6.37443157 6.84708291 7.54939892 3.50545935 9.50294884 7.53540496 5.11563409 9.18566717 5.35951910 4.39286439 9.40341267 4.18698028 5.39063161 9.34665268 7.10759467 4.33087073 9.68303631 4.39952353 4.46360948 9.13412209 8.73378507 4.23958776 11.45491611 6.45072484 5.51173752 11.95319284 7.21099420 4.32216616 11.70400276 -------------------------------------------------------------------------------------------------------- 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 4707 (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) : 0.4224317E+04 (-0.2538600E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.397913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010589 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163601 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402159.99781055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09350360 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00115084 eigenvalues EBANDS = 2466.48947843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.31738075 eV energy without entropy = 4224.31622991 energy(sigma->0) = 4224.31699714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4328117E+04 (-0.3933770E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.397913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010589 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163601 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402159.99781055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09350360 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00257872 eigenvalues EBANDS = -1861.62853745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.79920726 eV energy without entropy = -103.80178598 energy(sigma->0) = -103.80006683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3219525E+03 (-0.3013587E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.397913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010589 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163601 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402159.99781055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09350360 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01168948 eigenvalues EBANDS = -2183.59016197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.75172101 eV energy without entropy = -425.76341049 energy(sigma->0) = -425.75561751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8529749E+01 (-0.8412483E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.397913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010589 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163601 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402159.99781055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09350360 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01099202 eigenvalues EBANDS = -2192.11921338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.28146989 eV energy without entropy = -434.29246191 energy(sigma->0) = -434.28513389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2845044E+00 (-0.2837456E+00) number of electron 674.0000009 magnetization 69.8224346 augmentation part 188.6317946 magnetization 54.2987862 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.397913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99770E+01 rms(broyden)= 0.99767E+01 rms(prec ) = 0.10046E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163601 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402159.99781055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09350360 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01110446 eigenvalues EBANDS = -2192.40383024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.56597430 eV energy without entropy = -434.57707876 energy(sigma->0) = -434.56967579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5380778E+02 (-0.1092929E+02) number of electron 674.0000009 magnetization 66.7482847 augmentation part 198.8667208 magnetization 48.4880437 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.339708 electrons x Angstroem Tr[quadrupol] -14399.230441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003376 eV added-field ion interaction 17.187603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68839E+01 rms(broyden)= 0.68835E+01 rms(prec ) = 0.71785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.83645191 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401392.69982482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.59141463 PAW double counting = 52093.81658288 -50385.35673903 entropy T*S EENTRO = 0.00365471 eigenvalues EBANDS = -2840.18723297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75819397 eV energy without entropy = -380.76184868 energy(sigma->0) = -380.75941221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) :-0.2389813E+03 (-0.2442629E+02) number of electron 674.0000009 magnetization 64.8365269 augmentation part 187.6281635 magnetization 46.5854050 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -4.446977 electrons x Angstroem Tr[quadrupol] -14414.558521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.578540 eV added-field ion interaction -171.923318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12333E+02 rms(broyden)= 0.12333E+02 rms(prec ) = 0.15406E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 1.2290 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1181.15036823 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -402225.88252314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08796902 PAW double counting = 56737.72634848 -55070.17914510 entropy T*S EENTRO = -0.00278774 eigenvalues EBANDS = -2001.87721399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -619.73948552 eV energy without entropy = -619.73669778 energy(sigma->0) = -619.73855627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1073648E+03 (-0.1046008E+02) number of electron 674.0000010 magnetization 62.5879132 augmentation part 197.4797561 magnetization 49.0572413 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 3.399259 electrons x Angstroem Tr[quadrupol] -14418.234208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.338043 eV added-field ion interaction 141.559897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90003E+01 rms(broyden)= 0.89999E+01 rms(prec ) = 0.10849E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.5567 0.4031 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1494.87407908 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401838.44972391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15117287 PAW double counting = 59208.41589943 -57569.01676280 entropy T*S EENTRO = -0.00692734 eigenvalues EBANDS = -2568.57995958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -512.37472352 eV energy without entropy = -512.36779618 energy(sigma->0) = -512.37241441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.1179104E+03 (-0.6339112E+01) number of electron 674.0000009 magnetization 60.3319615 augmentation part 202.0885176 magnetization 47.7965691 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.098182 electrons x Angstroem Tr[quadrupol] -14395.989647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction 3.209898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45376E+01 rms(broyden)= 0.45371E+01 rms(prec ) = 0.57392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 1.8407 0.6286 0.3812 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86184166 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401294.48213438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68788863 PAW double counting = 61376.57966355 -59760.56967353 entropy T*S EENTRO = -0.00482258 eigenvalues EBANDS = -2835.77458635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.46432428 eV energy without entropy = -394.45950170 energy(sigma->0) = -394.46271675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10067 total energy-change (2. order) : 0.1601959E+02 (-0.2181523E+01) number of electron 674.0000010 magnetization 58.5657384 augmentation part 201.4697928 magnetization 40.7857612 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.341302 electrons x Angstroem Tr[quadrupol] -14409.023930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003408 eV added-field ion interaction 13.194980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31456E+01 rms(broyden)= 0.31454E+01 rms(prec ) = 0.38934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7407 2.0966 0.6829 0.3959 0.3959 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.84379744 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401635.69962387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.31490812 PAW double counting = 61623.51036628 -60002.03609125 entropy T*S EENTRO = -0.00017180 eigenvalues EBANDS = -2496.61542209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.44473843 eV energy without entropy = -378.44456664 energy(sigma->0) = -378.44468117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) :-0.3381080E+01 (-0.1175088E+01) number of electron 674.0000010 magnetization 57.2011859 augmentation part 201.1877488 magnetization 40.6646562 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.352584 electrons x Angstroem Tr[quadrupol] -14403.677786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003637 eV added-field ion interaction -10.475220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27771E+01 rms(broyden)= 0.27768E+01 rms(prec ) = 0.35472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 2.1088 0.6807 0.6807 0.1311 0.3006 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17336873 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401564.41447870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89109247 PAW double counting = 62266.04333892 -60649.33904272 entropy T*S EENTRO = -0.00118570 eigenvalues EBANDS = -2541.41640990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82581818 eV energy without entropy = -381.82463248 energy(sigma->0) = -381.82542294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.3698879E+01 (-0.4357510E+00) number of electron 674.0000010 magnetization 56.1775417 augmentation part 200.6109093 magnetization 39.9472023 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.601651 electrons x Angstroem Tr[quadrupol] -14408.720249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010590 eV added-field ion interaction 17.874950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18834E+01 rms(broyden)= 0.18832E+01 rms(prec ) = 0.22850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 1.9386 0.8460 0.8460 0.3851 0.3851 0.1303 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51658579 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401681.82796873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66763168 PAW double counting = 62293.45955459 -60675.14085241 entropy T*S EENTRO = 0.00158333 eigenvalues EBANDS = -2450.04097211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.12693915 eV energy without entropy = -378.12852247 energy(sigma->0) = -378.12746692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) : 0.1018466E+01 (-0.1312461E+00) number of electron 674.0000010 magnetization 54.9421576 augmentation part 200.6139328 magnetization 38.4426106 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.365438 electrons x Angstroem Tr[quadrupol] -14407.253829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003907 eV added-field ion interaction 8.676440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11239E+01 rms(broyden)= 0.11238E+01 rms(prec ) = 0.11876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 1.9334 0.9086 0.9086 0.3875 0.3875 0.3725 0.1305 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32475852 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401656.92129089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.56296653 PAW double counting = 61986.94110044 -60365.50192325 entropy T*S EENTRO = -0.00351629 eigenvalues EBANDS = -2467.74806666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.10847287 eV energy without entropy = -377.10495658 energy(sigma->0) = -377.10730078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2613878E+01 (-0.6886765E-01) number of electron 674.0000010 magnetization 52.0610435 augmentation part 200.6922901 magnetization 36.0190605 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.350027 electrons x Angstroem Tr[quadrupol] -14406.411109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003584 eV added-field ion interaction 10.399242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95216E+00 rms(broyden)= 0.95213E+00 rms(prec ) = 0.97976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 2.0481 1.1720 1.1720 0.6711 0.4021 0.4021 0.1304 0.2758 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04788350 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401638.41208569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.34995745 PAW double counting = 61939.80724965 -60317.97590376 entropy T*S EENTRO = -0.00369082 eigenvalues EBANDS = -2488.77326000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.72235096 eV energy without entropy = -379.71866014 energy(sigma->0) = -379.72112069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.4355421E+01 (-0.6852726E-01) number of electron 674.0000010 magnetization 49.2911466 augmentation part 200.8572321 magnetization 33.7785186 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.421134 electrons x Angstroem Tr[quadrupol] -14405.329475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005189 eV added-field ion interaction 11.255326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10653E+01 rms(broyden)= 0.10652E+01 rms(prec ) = 0.12064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 2.1258 1.2237 1.2237 0.8098 0.4328 0.4328 0.3857 0.1304 0.2115 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90236308 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401618.41343250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37524618 PAW double counting = 62111.07395190 -60490.97738021 entropy T*S EENTRO = -0.00162036 eigenvalues EBANDS = -2509.27439893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07777211 eV energy without entropy = -384.07615175 energy(sigma->0) = -384.07723199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.2877019E+01 (-0.7687651E-01) number of electron 674.0000010 magnetization 46.5726682 augmentation part 200.6736279 magnetization 31.3759925 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.586558 electrons x Angstroem Tr[quadrupol] -14405.895190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010065 eV added-field ion interaction 15.676482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80837E+00 rms(broyden)= 0.80835E+00 rms(prec ) = 0.85275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.1290 1.3638 1.0948 1.0948 0.6025 0.3950 0.3950 0.3756 0.1304 0.2164 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.31864258 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401642.96914154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.51203750 PAW double counting = 62199.75740526 -60580.03745309 entropy T*S EENTRO = -0.00331160 eigenvalues EBANDS = -2489.77046912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95479129 eV energy without entropy = -386.95147970 energy(sigma->0) = -386.95368743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.4150271E+01 (-0.1019429E+00) number of electron 674.0000010 magnetization 44.3759317 augmentation part 200.4211831 magnetization 30.0558928 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.608811 electrons x Angstroem Tr[quadrupol] -14406.588401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010843 eV added-field ion interaction 16.271219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67534E+00 rms(broyden)= 0.67532E+00 rms(prec ) = 0.69650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 1.9389 1.9389 1.0768 1.0768 0.5882 0.5882 0.3893 0.3893 0.1304 0.2707 0.2188 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.91260091 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401674.02427346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.91668478 PAW double counting = 62153.66178204 -60533.10566601 entropy T*S EENTRO = -0.01332831 eigenvalues EBANDS = -2461.69036113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10506246 eV energy without entropy = -391.09173415 energy(sigma->0) = -391.10061969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.2713802E+01 (-0.5966623E-01) number of electron 674.0000010 magnetization 40.0954262 augmentation part 200.2923440 magnetization 26.2615032 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.550952 electrons x Angstroem Tr[quadrupol] -14407.647259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008880 eV added-field ion interaction 27.875551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59333E+00 rms(broyden)= 0.59332E+00 rms(prec ) = 0.62111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.3395 2.3395 1.0739 1.0739 0.7521 0.7521 0.4078 0.4078 0.3551 0.1304 0.2594 0.2146 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.51889654 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401692.21202871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.15073605 PAW double counting = 62071.11366825 -60449.82693827 entropy T*S EENTRO = -0.01606072 eigenvalues EBANDS = -2456.78463666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.81886481 eV energy without entropy = -393.80280409 energy(sigma->0) = -393.81351124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12265 total energy-change (2. order) :-0.4939642E+01 (-0.1783678E+00) number of electron 674.0000010 magnetization 34.1389332 augmentation part 200.2127275 magnetization 21.8592407 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.394456 electrons x Angstroem Tr[quadrupol] -14408.495064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004552 eV added-field ion interaction 23.488322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67091E+00 rms(broyden)= 0.67089E+00 rms(prec ) = 0.78156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8696 2.9126 2.9126 1.1775 1.1775 0.7485 0.7485 0.5799 0.3941 0.3941 0.1304 0.3265 0.2505 0.2152 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.13599572 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401713.30319299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.00922261 PAW double counting = 61942.80311029 -60320.83943214 entropy T*S EENTRO = -0.01520716 eigenvalues EBANDS = -2433.78650215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.75850709 eV energy without entropy = -398.74329994 energy(sigma->0) = -398.75343804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13048 total energy-change (2. order) :-0.5324497E+01 (-0.2990440E+00) number of electron 674.0000010 magnetization 30.2401463 augmentation part 200.0447110 magnetization 20.2104270 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237145 electrons x Angstroem Tr[quadrupol] -14410.430655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001645 eV added-field ion interaction 12.705969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57320E+00 rms(broyden)= 0.57319E+00 rms(prec ) = 0.63428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 4.0598 2.5305 1.2070 1.2070 0.7891 0.7891 0.5797 0.3971 0.3971 0.3752 0.1304 0.2633 0.2467 0.2179 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35654895 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401754.44837389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.41147674 PAW double counting = 61757.11553485 -60134.05369787 entropy T*S EENTRO = -0.01286760 eigenvalues EBANDS = -2384.68912350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.08300359 eV energy without entropy = -404.07013600 energy(sigma->0) = -404.07871440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12057 total energy-change (2. order) :-0.3518136E+01 (-0.1089663E+00) number of electron 674.0000010 magnetization 26.7688335 augmentation part 199.9232339 magnetization 18.1388413 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.172619 electrons x Angstroem Tr[quadrupol] -14411.624246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000872 eV added-field ion interaction 7.703632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46986E+00 rms(broyden)= 0.46985E+00 rms(prec ) = 0.48714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 4.5030 2.4415 1.2292 1.2292 0.8212 0.8212 0.4861 0.4861 0.4161 0.4161 0.1304 0.2996 0.2597 0.2235 0.2040 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35498558 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401776.61286397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58365410 PAW double counting = 61682.00179388 -60058.71199219 entropy T*S EENTRO = -0.01736193 eigenvalues EBANDS = -2358.43685371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60113952 eV energy without entropy = -407.58377759 energy(sigma->0) = -407.59535221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.2385445E+01 (-0.6939800E-01) number of electron 674.0000010 magnetization 23.6044554 augmentation part 199.8846040 magnetization 16.5004055 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.122248 electrons x Angstroem Tr[quadrupol] -14412.438376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 3.996726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45861E+00 rms(broyden)= 0.45861E+00 rms(prec ) = 0.46753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 4.6265 2.4633 1.2613 1.2613 0.7784 0.7784 0.5047 0.5047 0.3959 0.3959 0.3497 0.3497 0.1304 0.2487 0.2090 0.2090 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64851374 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401784.07129367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58585511 PAW double counting = 61653.22026397 -60030.26517913 entropy T*S EENTRO = -0.02984695 eigenvalues EBANDS = -2347.31239637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98658458 eV energy without entropy = -409.95673763 energy(sigma->0) = -409.97663559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.1444702E+01 (-0.4487925E-01) number of electron 674.0000010 magnetization 24.6936513 augmentation part 199.8745112 magnetization 19.2574794 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.040944 electrons x Angstroem Tr[quadrupol] -14412.951110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.094279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50774E+00 rms(broyden)= 0.50774E+00 rms(prec ) = 0.51866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 4.7675 2.2840 0.8832 1.1593 1.1593 0.9369 0.9369 0.5946 0.5946 0.3965 0.3965 0.3970 0.1304 0.3163 0.2516 0.2145 0.2075 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74645566 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401784.81131004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35174481 PAW double counting = 61610.65686030 -59987.92948941 entropy T*S EENTRO = -0.03024094 eigenvalues EBANDS = -2343.65280610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43128700 eV energy without entropy = -411.40104606 energy(sigma->0) = -411.42120669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.1708639E+00 (-0.5338878E-02) number of electron 674.0000010 magnetization 26.7709588 augmentation part 199.8935070 magnetization 20.6899820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.074550 electrons x Angstroem Tr[quadrupol] -14412.702271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 1.992444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50185E+00 rms(broyden)= 0.50185E+00 rms(prec ) = 0.51497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 5.1568 2.0102 2.1913 1.1296 1.1296 1.0354 1.0354 0.6812 0.6812 0.4723 0.3936 0.3936 0.1304 0.3201 0.2707 0.2512 0.2156 0.2071 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64450705 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401782.93194073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47219452 PAW double counting = 61640.98019072 -60018.38664017 entropy T*S EENTRO = -0.03157470 eigenvalues EBANDS = -2346.24465851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26042310 eV energy without entropy = -411.22884840 energy(sigma->0) = -411.24989820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) : 0.5239090E+00 (-0.1230293E-01) number of electron 674.0000010 magnetization 29.3599228 augmentation part 199.9622440 magnetization 21.9688485 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.109773 electrons x Angstroem Tr[quadrupol] -14412.178315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 3.261353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52359E+00 rms(broyden)= 0.52359E+00 rms(prec ) = 0.55372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 5.5962 3.3246 2.2232 1.2619 1.2619 1.0198 1.0198 0.6953 0.6953 0.5324 0.3936 0.3936 0.1304 0.3405 0.3106 0.2525 0.2068 0.2147 0.2209 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91322618 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401775.01395387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01643749 PAW double counting = 61683.89475975 -60061.60692204 entropy T*S EENTRO = -0.02509483 eigenvalues EBANDS = -2355.15246553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73651412 eV energy without entropy = -410.71141930 energy(sigma->0) = -410.72814918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) : 0.3008508E+00 (-0.1082198E-01) number of electron 674.0000010 magnetization 32.6361855 augmentation part 199.9898982 magnetization 23.8914100 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.120661 electrons x Angstroem Tr[quadrupol] -14411.800549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction 3.584814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53818E+00 rms(broyden)= 0.53818E+00 rms(prec ) = 0.57378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 5.6240 4.8163 2.2756 1.3497 1.3497 1.0119 1.0119 0.6790 0.6790 0.5108 0.3947 0.3947 0.4054 0.1304 0.3105 0.2846 0.2505 0.2151 0.2068 0.1916 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23661375 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401770.16783441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50502675 PAW double counting = 61688.90534825 -60066.57946980 entropy T*S EENTRO = -0.01179206 eigenvalues EBANDS = -2360.56105447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43566327 eV energy without entropy = -410.42387121 energy(sigma->0) = -410.43173259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) : 0.2949389E+00 (-0.9690557E-02) number of electron 674.0000010 magnetization 27.3282518 augmentation part 199.9673949 magnetization 17.5999853 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.140111 electrons x Angstroem Tr[quadrupol] -14411.445112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 4.162687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58766E+00 rms(broyden)= 0.58765E+00 rms(prec ) = 0.60941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 6.3896 2.8552 2.2515 1.3499 1.3499 1.0142 1.0142 0.5045 0.7543 0.5956 0.5956 0.3955 0.3955 0.4016 0.1304 0.3131 0.2787 0.2508 0.2153 0.2070 0.1906 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81433831 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401768.40621021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00041299 PAW double counting = 61700.20151845 -60077.73165657 entropy T*S EENTRO = -0.00940174 eigenvalues EBANDS = -2363.24722433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14072439 eV energy without entropy = -410.13132265 energy(sigma->0) = -410.13759048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.8570207E+00 (-0.2216815E-01) number of electron 674.0000010 magnetization 18.7940002 augmentation part 199.9577300 magnetization 10.7924198 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.075126 electrons x Angstroem Tr[quadrupol] -14412.146430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.783693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51767E+00 rms(broyden)= 0.51767E+00 rms(prec ) = 0.55050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 10.0355 1.9463 1.9463 2.0766 1.4865 1.4865 1.0118 1.0118 0.7153 0.7153 0.5666 0.5666 0.3965 0.3965 0.1304 0.3567 0.3153 0.2565 0.2500 0.2154 0.2071 0.1883 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43575325 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401773.09223464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02189497 PAW double counting = 61639.10023814 -60016.57138853 entropy T*S EENTRO = -0.01546157 eigenvalues EBANDS = -2356.11404542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99774508 eV energy without entropy = -410.98228350 energy(sigma->0) = -410.99259122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13665 total energy-change (2. order) :-0.1155333E+01 (-0.7676267E-01) number of electron 674.0000010 magnetization 12.1362272 augmentation part 199.9121394 magnetization 8.1529441 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.011053 electrons x Angstroem Tr[quadrupol] -14413.493149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.229444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62407E+00 rms(broyden)= 0.62404E+00 rms(prec ) = 0.63794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 13.0226 2.2741 2.2741 2.0687 1.4876 1.4876 0.9875 0.9875 0.7745 0.7745 0.5784 0.5784 0.3949 0.3949 0.3855 0.1304 0.3139 0.3139 0.2537 0.2472 0.2152 0.2071 0.1881 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42277829 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401778.68724730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85524056 PAW double counting = 61580.55090893 -59958.25897497 entropy T*S EENTRO = -0.01997689 eigenvalues EBANDS = -2348.25330519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15307785 eV energy without entropy = -412.13310097 energy(sigma->0) = -412.14641889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12257 total energy-change (2. order) :-0.1564518E+01 (-0.2369029E-01) number of electron 674.0000010 magnetization 6.9362379 augmentation part 199.8851945 magnetization 5.0662094 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.059858 electrons x Angstroem Tr[quadrupol] -14414.231332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -1.242596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54054E+00 rms(broyden)= 0.54053E+00 rms(prec ) = 0.55585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 15.5737 2.3702 2.3702 2.0849 1.4425 1.4425 0.9397 0.9397 0.8327 0.8327 0.5884 0.5884 0.4339 0.3940 0.3940 0.1304 0.3334 0.3250 0.2537 0.2434 0.2070 0.2167 0.2187 0.1886 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40952509 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401775.28263025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18664829 PAW double counting = 61543.75262410 -59921.49581254 entropy T*S EENTRO = 0.01013635 eigenvalues EBANDS = -2350.53558577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71759601 eV energy without entropy = -413.72773236 energy(sigma->0) = -413.72097479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.7692018E+00 (-0.1358455E-01) number of electron 674.0000010 magnetization 5.3412170 augmentation part 199.9059702 magnetization 4.1547111 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.105585 electrons x Angstroem Tr[quadrupol] -14414.698102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction -2.191829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34565E+00 rms(broyden)= 0.34565E+00 rms(prec ) = 0.35602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 16.1775 2.3814 2.3814 2.0658 1.4255 1.4255 0.8994 0.8994 0.8479 0.8479 0.5912 0.5912 0.3863 0.3863 0.3847 0.3596 0.3596 0.1304 0.2930 0.2757 0.2514 0.2157 0.2070 0.2070 0.1874 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46006981 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401769.08957226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29041613 PAW double counting = 61502.27961304 -59879.95603990 entropy T*S EENTRO = 0.01242354 eigenvalues EBANDS = -2355.72120691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48679782 eV energy without entropy = -414.49922137 energy(sigma->0) = -414.49093901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.9209133E-01 (-0.3482261E-02) number of electron 674.0000010 magnetization 6.7913952 augmentation part 199.9355969 magnetization 5.9165300 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.149833 electrons x Angstroem Tr[quadrupol] -14414.727503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000657 eV added-field ion interaction -8.921996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29588E+00 rms(broyden)= 0.29588E+00 rms(prec ) = 0.30488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 15.7926 2.4941 2.4941 1.8681 1.5209 1.5209 0.9263 0.9263 0.7484 0.7484 0.7507 0.7507 0.5832 0.5832 0.3952 0.3952 0.3723 0.1304 0.3106 0.3106 0.2535 0.2486 0.2153 0.2071 0.1881 0.1822 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72957294 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401761.82453246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12364577 PAW double counting = 61491.35446967 -59869.08224618 entropy T*S EENTRO = 0.00781796 eigenvalues EBANDS = -2356.12511557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57888916 eV energy without entropy = -414.58670712 energy(sigma->0) = -414.58149515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1476740E+00 (-0.2194310E-02) number of electron 674.0000010 magnetization 6.4135282 augmentation part 199.9613732 magnetization 5.3565688 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.097035 electrons x Angstroem Tr[quadrupol] -14414.287328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -7.804697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27864E+00 rms(broyden)= 0.27864E+00 rms(prec ) = 0.28888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 17.5084 2.5727 2.5727 2.0816 2.0816 1.3023 1.0279 1.0279 0.9529 0.9529 0.7432 0.7432 0.5596 0.5596 0.3959 0.3959 0.4235 0.3605 0.1304 0.3150 0.2748 0.2533 0.2503 0.2153 0.2071 0.1883 0.1820 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84725330 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401748.68978543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90373200 PAW double counting = 61541.15129588 -59919.30346754 entropy T*S EENTRO = 0.00990913 eigenvalues EBANDS = -2369.88299923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72656318 eV energy without entropy = -414.73647231 energy(sigma->0) = -414.72986622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.5947790E+00 (-0.4291319E-02) number of electron 674.0000010 magnetization 3.4057748 augmentation part 200.0077254 magnetization 2.4373920 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.063923 electrons x Angstroem Tr[quadrupol] -14413.278060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -3.424910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21919E+00 rms(broyden)= 0.21919E+00 rms(prec ) = 0.22745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 20.1993 2.3953 2.3953 2.2503 2.2503 1.3045 1.1087 1.1087 0.9564 0.9564 0.7214 0.7214 0.5871 0.5871 0.5254 0.3965 0.3965 0.3849 0.1304 0.3254 0.3099 0.2661 0.2531 0.2470 0.2153 0.2071 0.1882 0.1821 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22719564 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401710.50992599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01791589 PAW double counting = 61626.73266500 -60005.75262078 entropy T*S EENTRO = 0.00933181 eigenvalues EBANDS = -2411.28340244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32134213 eV energy without entropy = -415.33067395 energy(sigma->0) = -415.32445274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11226 total energy-change (2. order) :-0.3897975E+00 (-0.4184295E-02) number of electron 674.0000010 magnetization 1.9242833 augmentation part 200.0656140 magnetization 1.5170759 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.025599 electrons x Angstroem Tr[quadrupol] -14412.835085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.829802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00 rms(prec ) = 0.18480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 21.4459 2.3253 2.3253 2.3624 2.3624 1.3012 1.2203 1.2203 0.9602 0.9602 0.7419 0.7419 0.5937 0.5937 0.5996 0.3963 0.3963 0.4152 0.1304 0.3447 0.3139 0.2799 0.2521 0.2498 0.2153 0.2071 0.1820 0.1887 0.1912 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82240417 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401683.75317118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40923740 PAW double counting = 61623.96812648 -60003.23499924 entropy T*S EENTRO = 0.00513794 eigenvalues EBANDS = -2439.16537393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71113964 eV energy without entropy = -415.71627757 energy(sigma->0) = -415.71285228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.7812324E-01 (-0.1970357E-02) number of electron 674.0000010 magnetization 1.9785485 augmentation part 200.1139319 magnetization 1.8683458 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.005755 electrons x Angstroem Tr[quadrupol] -14412.249221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.274003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13270E+00 rms(broyden)= 0.13270E+00 rms(prec ) = 0.15033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 21.5200 2.4289 2.4289 2.3261 2.3261 1.2987 1.2987 1.3005 0.9815 0.9815 0.7376 0.7376 0.6430 0.5907 0.5907 0.3958 0.3958 0.4319 0.1304 0.3491 0.3194 0.3194 0.2619 0.2581 0.2504 0.2153 0.2071 0.1883 0.1819 0.1761 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92622765 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401660.50826069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17433117 PAW double counting = 61628.97151735 -60008.41959203 entropy T*S EENTRO = 0.00138237 eigenvalues EBANDS = -2464.17236743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78926288 eV energy without entropy = -415.79064525 energy(sigma->0) = -415.78972367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.9634090E-01 (-0.1076350E-02) number of electron 674.0000010 magnetization 2.2997115 augmentation part 200.1361655 magnetization 2.1963869 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.061809 electrons x Angstroem Tr[quadrupol] -14411.440444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.205176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11781E+00 rms(broyden)= 0.11781E+00 rms(prec ) = 0.14312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 21.5971 2.5640 2.5640 2.2525 2.2525 1.3896 1.3333 1.3333 1.0072 1.0072 0.7678 0.7678 0.6579 0.6579 0.5987 0.5227 0.5227 0.3959 0.3959 0.3651 0.1304 0.3219 0.3085 0.2669 0.2513 0.2513 0.2153 0.2071 0.1882 0.1820 0.1714 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85728971 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401638.91384823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00629321 PAW double counting = 61650.36029951 -60029.94225745 entropy T*S EENTRO = 0.00176157 eigenvalues EBANDS = -2487.49264081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88560378 eV energy without entropy = -415.88736535 energy(sigma->0) = -415.88619097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11253 total energy-change (2. order) : 0.4935813E-02 (-0.1529098E-02) number of electron 674.0000010 magnetization 1.8016916 augmentation part 200.1462242 magnetization 1.6202834 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.129647 electrons x Angstroem Tr[quadrupol] -14410.240286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction 4.238625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10030E+00 rms(broyden)= 0.10030E+00 rms(prec ) = 0.11106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 22.0573 2.7161 2.7161 2.1970 2.1970 1.8453 1.1004 1.1004 1.0188 1.0188 0.8814 0.8814 0.7846 0.7846 0.5424 0.5424 0.5170 0.3964 0.3964 0.3993 0.1304 0.3462 0.3181 0.2865 0.2610 0.2506 0.2506 0.2153 0.2071 0.1882 0.1820 0.1711 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.89035883 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401610.22925849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96137033 PAW double counting = 61673.55005171 -60053.13987627 entropy T*S EENTRO = 0.00091544 eigenvalues EBANDS = -2518.15172822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88066797 eV energy without entropy = -415.88158341 energy(sigma->0) = -415.88097311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.6141690E-01 (-0.9716086E-03) number of electron 674.0000010 magnetization 1.2539316 augmentation part 200.1576297 magnetization 1.1429472 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.186466 electrons x Angstroem Tr[quadrupol] -14409.091947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction 4.427185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77027E-01 rms(broyden)= 0.77025E-01 rms(prec ) = 0.84605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 22.5281 2.8352 2.8352 2.1864 2.1864 2.1682 1.1516 1.1516 1.0923 1.0923 0.9144 0.9144 0.7654 0.7654 0.5433 0.5433 0.5356 0.5356 0.3957 0.3957 0.1304 0.3626 0.3356 0.3123 0.2874 0.2566 0.2500 0.2500 0.2153 0.2071 0.1882 0.1820 0.1712 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07839300 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401581.42812887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84752880 PAW double counting = 61665.27999896 -60044.63220363 entropy T*S EENTRO = 0.00102948 eigenvalues EBANDS = -2547.32620133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94208486 eV energy without entropy = -415.94311434 energy(sigma->0) = -415.94242802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.1373902E+00 (-0.6094134E-03) number of electron 674.0000010 magnetization 0.9760736 augmentation part 200.1703730 magnetization 0.9509330 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.217303 electrons x Angstroem Tr[quadrupol] -14408.641155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 8.401085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70565E-01 rms(broyden)= 0.70563E-01 rms(prec ) = 0.84133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 22.8390 2.9348 2.9348 2.5286 2.1946 2.1946 1.1729 1.1729 1.1711 1.1711 0.9318 0.9318 0.7730 0.7730 0.5847 0.5847 0.5501 0.5501 0.3956 0.3956 0.3739 0.3585 0.1304 0.3153 0.3014 0.2639 0.2506 0.2506 0.2153 0.2071 0.2334 0.1882 0.1820 0.1711 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05192855 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401563.85163715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66548110 PAW double counting = 61653.56609988 -60032.76224285 entropy T*S EENTRO = 0.00133034 eigenvalues EBANDS = -2568.98793365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07947505 eV energy without entropy = -416.08080539 energy(sigma->0) = -416.07991850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.7554718E-01 (-0.7164686E-03) number of electron 674.0000010 magnetization 0.8209134 augmentation part 200.1816145 magnetization 0.8212025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.251719 electrons x Angstroem Tr[quadrupol] -14407.917483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001854 eV added-field ion interaction 11.233700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66242E-01 rms(broyden)= 0.66241E-01 rms(prec ) = 0.74833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 22.9638 3.3707 2.6781 2.6781 2.2017 2.2017 1.4024 1.1754 1.1754 1.1009 0.9310 0.9310 0.7845 0.7845 0.6029 0.6029 0.5635 0.5635 0.3960 0.3960 0.4295 0.3636 0.1304 0.3266 0.3119 0.2765 0.2567 0.2498 0.2498 0.2153 0.2071 0.1882 0.1820 0.1711 0.1676 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.88407184 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401542.43109930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53137168 PAW double counting = 61655.45183382 -60034.58446988 entropy T*S EENTRO = 0.00158563 eigenvalues EBANDS = -2593.24581474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15502223 eV energy without entropy = -416.15660786 energy(sigma->0) = -416.15555077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.4690711E-01 (-0.5554396E-03) number of electron 674.0000010 magnetization 0.8976691 augmentation part 200.1860941 magnetization 0.8934740 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.274766 electrons x Angstroem Tr[quadrupol] -14407.215355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002209 eV added-field ion interaction 12.262230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45451E-01 rms(broyden)= 0.45449E-01 rms(prec ) = 0.46636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 22.8590 4.7070 2.4119 2.4119 2.2008 2.2008 1.9644 1.1498 1.1498 0.9234 0.9234 1.0111 0.8867 0.7806 0.7806 0.6895 0.5960 0.5960 0.4860 0.3959 0.3959 0.3638 0.3638 0.1304 0.3159 0.3020 0.2725 0.2536 0.2484 0.2484 0.2153 0.2071 0.1882 0.1820 0.1713 0.1672 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.91224669 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401524.70885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43883889 PAW double counting = 61662.14602564 -60041.25948415 entropy T*S EENTRO = 0.00122893 eigenvalues EBANDS = -2611.96942692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20192934 eV energy without entropy = -416.20315827 energy(sigma->0) = -416.20233898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.6384386E-01 (-0.7958462E-03) number of electron 674.0000010 magnetization 0.8313837 augmentation part 200.1790106 magnetization 0.7528056 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.286542 electrons x Angstroem Tr[quadrupol] -14406.390107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002402 eV added-field ion interaction 11.932857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48708E-01 rms(broyden)= 0.48707E-01 rms(prec ) = 0.53646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 22.9104 5.4552 2.5489 2.5489 2.2035 2.2035 2.0685 1.1616 1.1616 1.0886 1.0886 0.9228 0.9228 0.7806 0.7806 0.6410 0.5927 0.5927 0.4711 0.4711 0.3960 0.3960 0.3920 0.3612 0.1304 0.3168 0.3009 0.2701 0.2539 0.2490 0.2490 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.58268052 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401507.25231295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33639285 PAW double counting = 61677.68008873 -60056.83580073 entropy T*S EENTRO = 0.00093293 eigenvalues EBANDS = -2629.01525326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26577320 eV energy without entropy = -416.26670613 energy(sigma->0) = -416.26608418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.6184107E-01 (-0.3843112E-03) number of electron 674.0000010 magnetization 0.3656211 augmentation part 200.1764285 magnetization 0.2652214 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.288055 electrons x Angstroem Tr[quadrupol] -14406.045791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002427 eV added-field ion interaction 11.995871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38789E-01 rms(broyden)= 0.38789E-01 rms(prec ) = 0.40348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 23.3312 6.6583 2.7123 2.7123 2.2082 2.2082 2.0959 1.2765 1.2765 1.1597 1.1597 0.9229 0.9229 0.8033 0.8033 0.6047 0.6047 0.6164 0.6164 0.5509 0.3960 0.3960 0.3902 0.1304 0.3616 0.3271 0.3056 0.3056 0.2684 0.2545 0.2481 0.2481 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.64566864 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401499.68955057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25862046 PAW double counting = 61680.98365028 -60060.16353345 entropy T*S EENTRO = 0.00116237 eigenvalues EBANDS = -2636.60113071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32761427 eV energy without entropy = -416.32877664 energy(sigma->0) = -416.32800172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.1371191E+00 (-0.5917049E-03) number of electron 674.0000010 magnetization 0.2483139 augmentation part 200.1838933 magnetization 0.2101989 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.284427 electrons x Angstroem Tr[quadrupol] -14405.674360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002367 eV added-field ion interaction 10.996135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24581E-01 rms(broyden)= 0.24581E-01 rms(prec ) = 0.25781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 23.3708 7.9212 2.7002 2.7002 2.2062 2.2062 2.2499 1.4839 1.1513 1.1513 1.1645 0.9209 0.9209 0.8433 0.8433 0.6985 0.6985 0.5786 0.5786 0.5406 0.5406 0.3959 0.3959 0.3753 0.3711 0.1304 0.3190 0.3118 0.2894 0.2683 0.2541 0.2483 0.2483 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.64599371 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401491.45163598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10923699 PAW double counting = 61674.98327654 -60054.16689963 entropy T*S EENTRO = 0.00125552 eigenvalues EBANDS = -2643.82345922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46473335 eV energy without entropy = -416.46598887 energy(sigma->0) = -416.46515186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.9338815E-01 (-0.2691718E-03) number of electron 674.0000010 magnetization 0.2029568 augmentation part 200.1870362 magnetization 0.1755105 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286285 electrons x Angstroem Tr[quadrupol] -14405.415273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002398 eV added-field ion interaction 11.067967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24670E-01 rms(broyden)= 0.24670E-01 rms(prec ) = 0.27482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 23.3162 9.3177 2.7543 2.7543 2.2059 2.2059 2.4344 1.6041 1.1504 1.1504 0.9179 0.9179 1.0151 1.0151 0.9370 0.7650 0.7650 0.5880 0.5880 0.5579 0.5579 0.3959 0.3959 0.3823 0.3730 0.1304 0.3400 0.3150 0.3005 0.2764 0.2650 0.2539 0.2483 0.2483 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71779475 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401485.58257965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01148056 PAW double counting = 61677.64567528 -60056.86930923 entropy T*S EENTRO = 0.00121064 eigenvalues EBANDS = -2649.71989257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55812150 eV energy without entropy = -416.55933214 energy(sigma->0) = -416.55852504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.8713731E-01 (-0.2107652E-03) number of electron 674.0000010 magnetization 0.1726869 augmentation part 200.1865186 magnetization 0.1438919 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.278026 electrons x Angstroem Tr[quadrupol] -14405.291109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002261 eV added-field ion interaction 10.748681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21143E-01 rms(broyden)= 0.21143E-01 rms(prec ) = 0.24191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 23.3029 10.1952 2.8132 2.8132 2.2062 2.2062 2.4059 1.7244 1.1468 1.1468 1.1209 1.1209 0.9177 0.9177 0.9291 0.7749 0.7749 0.5944 0.5944 0.5680 0.5680 0.4840 0.3960 0.3960 0.3956 0.3666 0.1304 0.3280 0.3145 0.2976 0.2071 0.2153 0.2717 0.2551 0.2551 0.2483 0.2483 0.1882 0.1820 0.1712 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39864542 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401483.75857006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93315296 PAW double counting = 61677.69937313 -60056.95080633 entropy T*S EENTRO = 0.00116590 eigenvalues EBANDS = -2651.20571854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64525880 eV energy without entropy = -416.64642470 energy(sigma->0) = -416.64564744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.2921743E-01 (-0.4957699E-04) number of electron 674.0000010 magnetization 0.1007228 augmentation part 200.1838046 magnetization 0.0742686 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.268755 electrons x Angstroem Tr[quadrupol] -14405.301763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002113 eV added-field ion interaction 10.390266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17849E-01 rms(broyden)= 0.17849E-01 rms(prec ) = 0.20694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 23.3295 10.9827 2.8541 2.8541 2.2066 2.2066 2.2847 2.1355 1.1562 1.1562 1.1587 1.1587 1.1062 0.9193 0.9193 0.7942 0.7942 0.5955 0.5955 0.6275 0.6275 0.5187 0.3959 0.3959 0.4221 0.1304 0.3597 0.3597 0.3162 0.3084 0.2932 0.2153 0.2071 0.2693 0.2540 0.2487 0.2487 0.2469 0.1882 0.1820 0.1712 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04037865 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401484.77831708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91113996 PAW double counting = 61675.26735431 -60054.51100963 entropy T*S EENTRO = 0.00115654 eigenvalues EBANDS = -2649.84267770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67447623 eV energy without entropy = -416.67563277 energy(sigma->0) = -416.67486174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.2240218E-01 (-0.5635715E-04) number of electron 674.0000010 magnetization 0.0387766 augmentation part 200.1806587 magnetization 0.0241810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.249520 electrons x Angstroem Tr[quadrupol] -14405.359837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001821 eV added-field ion interaction 8.902147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13891E-01 rms(broyden)= 0.13891E-01 rms(prec ) = 0.17487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 23.3721 11.6068 2.7386 2.7386 2.5761 2.5761 2.2067 2.2067 1.4677 1.1596 1.1596 1.0859 1.0859 0.9191 0.9191 0.7955 0.7955 0.6658 0.6658 0.5950 0.5950 0.5413 0.5413 0.3959 0.3959 0.3738 0.3738 0.1304 0.3375 0.3151 0.3038 0.2847 0.2153 0.2071 0.2691 0.2536 0.2484 0.2484 0.2449 0.1882 0.1820 0.1712 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55255057 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401488.13123154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90274372 PAW double counting = 61669.99107309 -60049.21419467 entropy T*S EENTRO = 0.00124818 eigenvalues EBANDS = -2645.03656649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69687841 eV energy without entropy = -416.69812660 energy(sigma->0) = -416.69729447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.1032012E-01 (-0.2343025E-04) number of electron 674.0000010 magnetization -0.0231223 augmentation part 200.1780102 magnetization -0.0274536 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.237992 electrons x Angstroem Tr[quadrupol] -14405.444709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001657 eV added-field ion interaction 8.490868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91341E-02 rms(broyden)= 0.91337E-02 rms(prec ) = 0.11759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 23.5985 11.5384 2.1439 2.1439 2.4893 2.3636 2.3636 1.3850 1.3850 1.3534 0.9695 0.9695 0.8143 0.8143 0.7104 0.7104 0.6389 0.5795 0.5795 0.4737 0.4421 0.1341 0.3895 0.3698 0.1662 0.1702 0.1706 0.1887 0.1821 0.2075 0.3348 0.3132 0.3159 0.3001 0.2799 0.2674 0.2420 0.2484 0.2484 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14143683 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401490.83588118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90296188 PAW double counting = 61666.74868898 -60045.95406039 entropy T*S EENTRO = 0.00130965 eigenvalues EBANDS = -2641.94915302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70719853 eV energy without entropy = -416.70850818 energy(sigma->0) = -416.70763508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.4698649E-02 (-0.2132714E-04) number of electron 674.0000010 magnetization -0.0034777 augmentation part 200.1740272 magnetization 0.0022489 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.224337 electrons x Angstroem Tr[quadrupol] -14405.576310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction 8.003704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47561E-02 rms(broyden)= 0.47551E-02 rms(prec ) = 0.59395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 23.4838 12.0135 2.5149 2.4818 2.4818 2.1525 2.1525 1.4312 1.4018 1.4018 0.9815 0.9815 0.9266 0.8091 0.8091 0.6994 0.6994 0.5874 0.5874 0.5457 0.4817 0.4315 0.1330 0.3696 0.3537 0.1661 0.1702 0.1707 0.1886 0.1821 0.2075 0.3024 0.3191 0.3092 0.3143 0.2749 0.2673 0.2418 0.2543 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65445664 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401494.69204277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91283514 PAW double counting = 61661.15559299 -60040.31677086 entropy T*S EENTRO = 0.00143490 eigenvalues EBANDS = -2637.66490193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71189718 eV energy without entropy = -416.71333209 energy(sigma->0) = -416.71237549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8739 total energy-change (2. order) :-0.3603467E-02 (-0.5955430E-05) number of electron 674.0000010 magnetization 0.0073488 augmentation part 200.1732690 magnetization 0.0094171 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.218741 electrons x Angstroem Tr[quadrupol] -14405.590329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction 7.151417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42917E-02 rms(broyden)= 0.42914E-02 rms(prec ) = 0.57718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 23.4340 12.1601 2.1567 2.1567 2.6987 2.4563 2.4563 1.4541 1.4115 1.4115 1.0992 0.9849 0.9849 0.8203 0.8203 0.7263 0.7263 0.5853 0.5853 0.5642 0.4943 0.4354 0.4354 0.1306 0.3684 0.1662 0.1698 0.1708 0.1886 0.1821 0.2075 0.3433 0.3250 0.3157 0.3125 0.2977 0.2735 0.2670 0.2416 0.2542 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80224278 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401496.08811096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91307703 PAW double counting = 61661.53725917 -60040.70005989 entropy T*S EENTRO = 0.00143992 eigenvalues EBANDS = -2635.41884742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71550065 eV energy without entropy = -416.71694057 energy(sigma->0) = -416.71598063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7804 total energy-change (2. order) :-0.1626409E-02 (-0.3447516E-05) number of electron 674.0000010 magnetization -0.0006834 augmentation part 200.1731733 magnetization -0.0007061 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.215281 electrons x Angstroem Tr[quadrupol] -14405.596660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001356 eV added-field ion interaction 6.395957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32307E-02 rms(broyden)= 0.32304E-02 rms(prec ) = 0.43493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 23.4187 12.2305 3.1642 2.1629 2.1629 2.4941 2.2474 1.5257 1.5257 1.3609 1.3609 0.9765 0.9765 0.8900 0.8131 0.8131 0.6591 0.6591 0.5862 0.5862 0.5671 0.4790 0.4316 0.1369 0.3741 0.3654 0.3391 0.1661 0.1707 0.1707 0.1821 0.1887 0.2075 0.3173 0.3111 0.2992 0.2803 0.2712 0.2662 0.2414 0.2542 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04682619 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401497.14111421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91355453 PAW double counting = 61661.63764627 -60040.80240740 entropy T*S EENTRO = 0.00143560 eigenvalues EBANDS = -2633.61056676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71712706 eV energy without entropy = -416.71856266 energy(sigma->0) = -416.71760559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7403 total energy-change (2. order) :-0.1370824E-02 (-0.2500070E-05) number of electron 674.0000010 magnetization -0.0080488 augmentation part 200.1733900 magnetization -0.0063974 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.211414 electrons x Angstroem Tr[quadrupol] -14405.929274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction 11.958068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23995E-02 rms(broyden)= 0.23992E-02 rms(prec ) = 0.31265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 23.4223 12.2625 3.5323 2.1624 2.1624 2.5100 2.1960 1.6528 1.6528 1.3726 1.3726 0.9776 0.9776 0.9494 0.8116 0.8116 0.6845 0.6845 0.5812 0.5812 0.5814 0.4679 0.4679 0.4366 0.1417 0.3693 0.3498 0.1661 0.1711 0.1711 0.1888 0.1821 0.2075 0.3205 0.3138 0.2919 0.2919 0.2932 0.2708 0.2661 0.2413 0.2542 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.60898548 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401498.27116096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91373589 PAW double counting = 61661.51140095 -60040.67836478 entropy T*S EENTRO = 0.00144072 eigenvalues EBANDS = -2638.04203390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71849788 eV energy without entropy = -416.71993860 energy(sigma->0) = -416.71897812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.7336958E-03 (-0.1202466E-05) number of electron 674.0000010 magnetization -0.0081423 augmentation part 200.1733907 magnetization -0.0048936 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.208737 electrons x Angstroem Tr[quadrupol] -14406.048853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction 13.675034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19812E-02 rms(broyden)= 0.19809E-02 rms(prec ) = 0.26813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 20.8148 10.7716 3.2223 2.5407 1.9205 1.9205 2.2504 1.9664 1.0967 1.0967 0.9191 0.9191 0.9297 0.7763 0.6981 0.6981 0.5922 0.5922 0.6193 0.5017 0.3933 0.1379 0.3748 0.3612 0.3373 0.1660 0.1701 0.1734 0.1876 0.1820 0.2204 0.3082 0.2987 0.2842 0.2743 0.2672 0.2408 0.2480 0.2523 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.32598481 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401498.94555770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91406345 PAW double counting = 61661.48132571 -60040.64940259 entropy T*S EENTRO = 0.00143865 eigenvalues EBANDS = -2639.08458263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71923158 eV energy without entropy = -416.72067023 energy(sigma->0) = -416.71971113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7055 total energy-change (2. order) :-0.7392850E-03 (-0.1620651E-05) number of electron 674.0000010 magnetization -0.0100908 augmentation part 200.1734973 magnetization -0.0064003 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.206818 electrons x Angstroem Tr[quadrupol] -14406.048343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction 12.932286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91036E-03 rms(broyden)= 0.90965E-03 rms(prec ) = 0.97865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 20.7344 11.3752 3.1858 2.5963 1.9391 1.9391 2.2410 2.0407 1.1616 1.1616 0.9040 0.9040 0.8947 0.8947 0.7013 0.7013 0.6097 0.6097 0.6452 0.5286 0.4758 0.1309 0.3820 0.3718 0.3647 0.3360 0.1660 0.1700 0.1727 0.1879 0.1820 0.2166 0.3096 0.2973 0.2788 0.2729 0.2665 0.2415 0.2520 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.58326047 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401499.76952649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91467142 PAW double counting = 61661.61589844 -60040.78526499 entropy T*S EENTRO = 0.00144317 eigenvalues EBANDS = -2637.51795161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71997086 eV energy without entropy = -416.72141403 energy(sigma->0) = -416.72045192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5710 total energy-change (2. order) :-0.2460942E-03 (-0.3911311E-06) number of electron 674.0000010 magnetization -0.0102634 augmentation part 200.1732731 magnetization -0.0066053 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.206203 electrons x Angstroem Tr[quadrupol] -14406.024313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 12.278580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72160E-03 rms(broyden)= 0.72094E-03 rms(prec ) = 0.76462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 20.7376 11.4900 3.2045 2.6491 1.9338 1.9338 2.2397 2.1234 1.2309 1.2309 0.8915 0.8915 0.9743 0.9743 0.6980 0.6980 0.6146 0.6146 0.6473 0.6473 0.5274 0.1284 0.3820 0.3743 0.3646 0.3621 0.3385 0.1660 0.1700 0.1724 0.1820 0.1880 0.2150 0.3094 0.2979 0.2794 0.2727 0.2643 0.2415 0.2514 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.92956152 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.03705871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91539669 PAW double counting = 61661.64020781 -60040.80994771 entropy T*S EENTRO = 0.00144270 eigenvalues EBANDS = -2636.59731798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72021696 eV energy without entropy = -416.72165966 energy(sigma->0) = -416.72069786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4596 total energy-change (2. order) :-0.1376440E-03 (-0.2545318E-06) number of electron 674.0000010 magnetization -0.0081102 augmentation part 200.1732757 magnetization -0.0048174 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205953 electrons x Angstroem Tr[quadrupol] -14405.998779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001241 eV added-field ion interaction 11.649202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60643E-03 rms(broyden)= 0.60566E-03 rms(prec ) = 0.63929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 20.7926 11.5326 3.4368 2.6203 1.9720 1.9720 2.3426 2.2502 1.6006 1.1628 0.9230 0.9230 0.9076 0.9076 0.8295 0.7124 0.7124 0.6483 0.6075 0.6075 0.5296 0.4308 0.1253 0.3775 0.3775 0.3634 0.3418 0.1660 0.1700 0.1720 0.1821 0.1882 0.2137 0.3237 0.3079 0.2962 0.2795 0.2726 0.2641 0.2415 0.2511 0.2478 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30018623 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.24580100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91585463 PAW double counting = 61661.61634900 -60040.78655467 entropy T*S EENTRO = 0.00144360 eigenvalues EBANDS = -2635.75933111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72035460 eV energy without entropy = -416.72179821 energy(sigma->0) = -416.72083580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5213 total energy-change (2. order) :-0.8126932E-04 (-0.3149512E-06) number of electron 674.0000010 magnetization -0.0057646 augmentation part 200.1733021 magnetization -0.0032160 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205622 electrons x Angstroem Tr[quadrupol] -14406.005616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction 11.630477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43812E-03 rms(broyden)= 0.43706E-03 rms(prec ) = 0.46514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 21.1456 11.6311 3.6127 2.0434 2.0434 2.5470 2.5470 2.2660 1.7966 1.1633 0.9297 0.9297 0.9323 0.9323 0.8974 0.6943 0.6943 0.6500 0.5941 0.5941 0.5655 0.5430 0.4079 0.1274 0.3706 0.3706 0.3645 0.3366 0.1660 0.1700 0.1721 0.1821 0.1882 0.2137 0.3101 0.3040 0.2957 0.2794 0.2726 0.2639 0.2415 0.2513 0.2474 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28146576 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.48125093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91634478 PAW double counting = 61661.61474348 -60040.78558329 entropy T*S EENTRO = 0.00144232 eigenvalues EBANDS = -2635.50509671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72043587 eV energy without entropy = -416.72187820 energy(sigma->0) = -416.72091665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4230 total energy-change (2. order) :-0.4631992E-04 (-0.1629735E-06) number of electron 674.0000010 magnetization -0.0030609 augmentation part 200.1732919 magnetization -0.0011866 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205549 electrons x Angstroem Tr[quadrupol] -14406.007959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction 11.626384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32605E-03 rms(broyden)= 0.32463E-03 rms(prec ) = 0.34267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 12.5074 8.5904 2.4455 2.4455 2.3289 2.1599 1.8578 1.4985 1.4985 1.1597 0.9747 0.9747 0.7365 0.7365 0.8423 0.7165 0.6226 0.6226 0.6276 0.5629 0.4223 0.1430 0.3833 0.3799 0.3670 0.1659 0.1700 0.1740 0.1930 0.1831 0.3410 0.3101 0.2990 0.2862 0.2726 0.2674 0.2535 0.2474 0.2474 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27737362 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.59231138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91660430 PAW double counting = 61661.62641034 -60040.79752171 entropy T*S EENTRO = 0.00143999 eigenvalues EBANDS = -2635.38997606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72048219 eV energy without entropy = -416.72192219 energy(sigma->0) = -416.72096219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3475 total energy-change (2. order) :-0.4684750E-04 (-0.8090996E-07) number of electron 674.0000010 magnetization -0.0011767 augmentation part 200.1732605 magnetization -0.0000546 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205659 electrons x Angstroem Tr[quadrupol] -14406.007524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction 11.632567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22870E-03 rms(broyden)= 0.22667E-03 rms(prec ) = 0.24212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 12.4903 8.7031 2.6697 2.6697 2.2961 2.2961 1.8548 1.4502 1.4502 1.4294 1.0340 1.0340 0.7214 0.7214 0.8395 0.7351 0.6333 0.6333 0.6325 0.5844 0.5211 0.1430 0.3906 0.3791 0.3755 0.1659 0.1700 0.1741 0.1932 0.1830 0.3438 0.3272 0.3094 0.2974 0.2782 0.2731 0.2674 0.2529 0.2476 0.2476 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28355467 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.62568136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91671448 PAW double counting = 61661.64192281 -60040.81304029 entropy T*S EENTRO = 0.00143852 eigenvalues EBANDS = -2635.36293659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72052904 eV energy without entropy = -416.72196756 energy(sigma->0) = -416.72100855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3512 total energy-change (2. order) :-0.2383125E-04 (-0.6471317E-07) number of electron 674.0000010 magnetization -0.0007284 augmentation part 200.1732394 magnetization -0.0001283 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205670 electrons x Angstroem Tr[quadrupol] -14406.008975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction 11.633177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16033E-03 rms(broyden)= 0.15743E-03 rms(prec ) = 0.18187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 12.4906 8.6923 3.0992 2.6642 2.3670 2.2630 1.8721 1.4648 1.4648 1.5023 1.0821 1.0821 0.7293 0.7293 0.8181 0.7703 0.6316 0.6316 0.6607 0.6164 0.5407 0.1416 0.4083 0.1659 0.1700 0.1741 0.1931 0.1831 0.3887 0.3755 0.3659 0.3441 0.3167 0.3096 0.2971 0.2413 0.2468 0.2476 0.2534 0.2740 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28416530 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.70278371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91689060 PAW double counting = 61661.62779138 -60040.79890662 entropy T*S EENTRO = 0.00143867 eigenvalues EBANDS = -2635.28664721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72055287 eV energy without entropy = -416.72199154 energy(sigma->0) = -416.72103243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3150 total energy-change (2. order) :-0.3297076E-04 (-0.4446499E-07) number of electron 674.0000010 magnetization -0.0009566 augmentation part 200.1732250 magnetization -0.0005505 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205686 electrons x Angstroem Tr[quadrupol] -14406.009752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001238 eV added-field ion interaction 11.634116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11875E-03 rms(broyden)= 0.11481E-03 rms(prec ) = 0.12551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 12.5780 8.6635 4.2306 2.4952 2.4952 2.2828 1.4626 1.4626 1.8714 1.5433 1.1808 1.1808 0.7410 0.7410 0.8570 0.8570 0.7058 0.6339 0.6339 0.6465 0.6125 0.5379 0.1405 0.3878 0.3781 0.3692 0.1659 0.1697 0.1734 0.1927 0.1832 0.3447 0.3301 0.3106 0.2976 0.2408 0.2473 0.2473 0.2507 0.2580 0.2755 0.2673 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28510396 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.76072573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91698148 PAW double counting = 61661.59184329 -60040.76281928 entropy T*S EENTRO = 0.00143794 eigenvalues EBANDS = -2635.22990622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72058584 eV energy without entropy = -416.72202378 energy(sigma->0) = -416.72106515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3190 total energy-change (2. order) :-0.3298919E-04 (-0.4893543E-07) number of electron 674.0000010 magnetization -0.0010054 augmentation part 200.1732223 magnetization -0.0006166 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.205618 electrons x Angstroem Tr[quadrupol] -14406.041646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction 12.243736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12315E-03 rms(broyden)= 0.11935E-03 rms(prec ) = 0.14593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 12.7264 8.8413 4.3772 2.4946 2.4946 2.2900 1.4853 1.4853 1.8998 1.7175 1.2393 1.2393 0.9183 0.8874 0.7288 0.7288 0.6980 0.6277 0.6277 0.6386 0.6433 0.5219 0.4880 0.1322 0.3897 0.3746 0.3668 0.1657 0.1691 0.1722 0.1911 0.1836 0.3446 0.3160 0.3082 0.2963 0.2311 0.2415 0.2475 0.2566 0.2505 0.2741 0.2671 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.89472427 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.80960535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91702727 PAW double counting = 61661.56480437 -60040.73565221 entropy T*S EENTRO = 0.00143836 eigenvalues EBANDS = -2635.79085425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72061883 eV energy without entropy = -416.72205719 energy(sigma->0) = -416.72109828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2449 total energy-change (2. order) :-0.2260396E-04 (-0.1039527E-07) number of electron 674.0000010 magnetization -0.0005308 augmentation part 200.1732462 magnetization -0.0001419 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.206230 electrons x Angstroem Tr[quadrupol] -14405.698676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 5.511754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49156E-03 rms(broyden)= 0.49059E-03 rms(prec ) = 0.71361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 11.9890 8.1085 4.5689 2.4789 2.3448 2.1192 1.6725 1.5786 0.9626 0.9626 1.0543 1.0543 0.8743 0.7755 0.7134 0.7134 0.0118 0.6323 0.4389 0.4389 0.5646 0.5304 0.5304 0.3886 0.3698 0.1658 0.1671 0.1707 0.2044 0.3367 0.3178 0.3086 0.2947 0.2320 0.2393 0.2488 0.2488 0.2726 0.2669 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16273546 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.81505848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91699354 PAW double counting = 61661.56354884 -60040.73441255 entropy T*S EENTRO = 0.00143993 eigenvalues EBANDS = -2629.05338689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72064143 eV energy without entropy = -416.72208137 energy(sigma->0) = -416.72112141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2266 total energy-change (2. order) :-0.2350658E-05 (-0.5036150E-08) number of electron 674.0000010 magnetization -0.0005308 augmentation part 200.1732462 magnetization -0.0001419 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.206388 electrons x Angstroem Tr[quadrupol] -14405.542530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001246 eV added-field ion interaction 2.437045 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08802408 Ewald energy TEWEN = 351676.28686541 -Hartree energ DENC = -401500.81318584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91699911 PAW double counting = 61661.56912980 -60040.74002130 entropy T*S EENTRO = 0.00143972 eigenvalues EBANDS = -2625.98052808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72064379 eV energy without entropy = -416.72208351 energy(sigma->0) = -416.72112369 -------------------------------------------------------------------------------------------------------- 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 -74.0052 2 -74.0037 3 -74.0073 4 -74.0009 5 -74.0012 6 -73.9858 7 -74.0029 8 -73.9995 9 -73.9920 10 -73.9999 11 -74.0043 12 -74.0031 13 -73.9903 14 -74.0010 15 -73.9998 16 -73.9870 17 -74.5216 18 -74.5107 19 -74.5202 20 -74.5044 21 -74.5165 22 -74.5067 23 -74.5091 24 -74.4966 25 -74.5164 26 -74.5189 27 -74.5060 28 -74.4989 29 -74.5308 30 -74.5268 31 -74.4928 32 -74.5259 33 -74.4984 34 -74.4765 35 -74.5366 36 -74.5035 37 -74.4948 38 -74.5021 39 -74.5009 40 -74.5010 41 -74.4979 42 -74.5021 43 -74.4983 44 -74.4997 45 -74.4943 46 -74.5052 47 -74.5020 48 -74.4951 49 -74.0259 50 -73.9667 51 -74.2091 52 -73.9743 53 -73.9577 54 -73.9917 55 -73.9700 56 -74.0060 57 -73.9698 58 -73.9717 59 -73.9880 60 -73.9965 61 -74.0022 62 -73.9829 63 -74.0097 64 -74.0013 65 -41.8738 66 -40.8939 67 -40.1056 68 -40.6650 69 -78.2689 70 -77.1076 71 -75.2590 72 -76.1672 73 -94.3260 E-fermi : -0.3307 XC(G=0): -5.1459 alpha+bet : -5.3802 Fermi energy: -0.3307155221 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2016 1.00000 2 -22.1625 1.00000 3 -21.5363 1.00000 4 -19.6329 1.00000 5 -10.8997 1.00000 6 -10.3444 1.00000 7 -9.9505 1.00000 8 -9.2809 1.00000 9 -8.5901 1.00000 10 -8.1302 1.00000 11 -8.1139 1.00000 12 -8.1129 1.00000 13 -8.1114 1.00000 14 -8.1068 1.00000 15 -8.1065 1.00000 16 -7.9934 1.00000 17 -7.4654 1.00000 18 -7.4218 1.00000 19 -7.1966 1.00000 20 -7.1802 1.00000 21 -7.1772 1.00000 22 -7.0916 1.00000 23 -7.0378 1.00000 24 -7.0350 1.00000 25 -7.0338 1.00000 26 -7.0200 1.00000 27 -7.0172 1.00000 28 -7.0167 1.00000 29 -7.0142 1.00000 30 -7.0135 1.00000 31 -6.7764 1.00000 32 -6.5745 1.00000 33 -6.5735 1.00000 34 -6.5587 1.00000 35 -6.2793 1.00000 36 -6.2707 1.00000 37 -6.2694 1.00000 38 -6.2686 1.00000 39 -6.2675 1.00000 40 -6.2665 1.00000 41 -6.2656 1.00000 42 -6.2646 1.00000 43 -6.2642 1.00000 44 -6.2631 1.00000 45 -6.2600 1.00000 46 -6.2593 1.00000 47 -6.2572 1.00000 48 -6.2558 1.00000 49 -6.2531 1.00000 50 -6.1699 1.00000 51 -6.1643 1.00000 52 -6.1618 1.00000 53 -6.1219 1.00000 54 -6.1159 1.00000 55 -6.1087 1.00000 56 -6.1041 1.00000 57 -6.1030 1.00000 58 -6.1000 1.00000 59 -6.0340 1.00000 60 -5.9347 1.00000 61 -5.9123 1.00000 62 -5.9060 1.00000 63 -5.9025 1.00000 64 -5.9004 1.00000 65 -5.8978 1.00000 66 -5.8496 1.00000 67 -5.7868 1.00000 68 -5.7848 1.00000 69 -5.7833 1.00000 70 -5.7806 1.00000 71 -5.7796 1.00000 72 -5.7701 1.00000 73 -5.6364 1.00000 74 -5.4357 1.00000 75 -5.4328 1.00000 76 -5.4321 1.00000 77 -5.4288 1.00000 78 -5.4273 1.00000 79 -5.4263 1.00000 80 -5.3489 1.00000 81 -5.3375 1.00000 82 -5.3336 1.00000 83 -5.2800 1.00000 84 -5.2748 1.00000 85 -5.2735 1.00000 86 -5.2718 1.00000 87 -5.2706 1.00000 88 -5.2408 1.00000 89 -5.2355 1.00000 90 -5.2333 1.00000 91 -5.2312 1.00000 92 -5.2286 1.00000 93 -5.2258 1.00000 94 -5.2248 1.00000 95 -4.8571 1.00000 96 -4.8360 1.00000 97 -4.8236 1.00000 98 -4.8187 1.00000 99 -4.8168 1.00000 100 -4.8118 1.00000 101 -4.7839 1.00000 102 -4.7708 1.00000 103 -4.7698 1.00000 104 -4.7674 1.00000 105 -4.7649 1.00000 106 -4.7615 1.00000 107 -4.7598 1.00000 108 -4.7583 1.00000 109 -4.7546 1.00000 110 -4.7535 1.00000 111 -4.7516 1.00000 112 -4.7478 1.00000 113 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| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70840 E6 (eV) : -19.9311 E8 (eV) : -17.7773 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 387275.33843386469.53071************ -327.19334 196.92743 182.88119 Hartree397422.45621396748.57400************ -168.44462 128.82150 188.81914 E(xc) -2990.98057 -2991.56950 -3010.37869 -0.58237 0.25138 -0.07668 Local ************************802558.44569 466.15828 -314.54984 -375.84232 n-local 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-.544E+01 -.499E-04 -.784E-05 -.580E-02 ----------------------------------------------------------------------------------------------- -.373E+02 0.520E+01 0.162E+02 -.114E-12 0.568E-13 -.387E-10 0.373E+02 -.520E+01 -.175E+02 -.419E-03 -.329E-03 0.140E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05346 6.38696 0.01067 -0.006601 0.007441 -0.108817 9.66777 8.78669 0.01028 -0.000373 -0.005783 -0.116402 8.28224 6.38679 0.01092 0.003266 0.006634 -0.103277 6.89622 8.78735 0.00925 -0.001551 0.004121 -0.127758 12.43919 3.98582 0.01094 -0.000533 -0.003979 -0.094281 11.05324 1.58566 0.00933 -0.002861 0.002384 -0.120286 9.66787 3.98604 0.00951 0.000226 -0.001960 -0.124110 2.73808 1.58579 0.01075 -0.004246 0.007979 -0.097377 15.21118 8.78779 0.01016 -0.002345 0.008167 -0.113907 13.82519 6.38720 0.01080 -0.005347 0.006552 -0.100336 12.43948 8.78705 0.00975 -0.002029 0.001876 -0.120068 5.51028 6.38701 0.01107 0.001336 0.005480 -0.095528 8.28257 1.58534 0.00969 0.004361 -0.002845 -0.118853 6.89658 3.98608 0.01109 0.001819 0.000193 -0.095545 5.51057 1.58548 0.01094 0.000350 -0.002389 -0.097860 4.12434 3.98617 0.01007 -0.003845 0.000641 -0.109635 12.43928 7.18548 2.29119 -0.001429 -0.015848 0.051406 11.05430 4.78626 2.29050 0.011168 -0.007273 0.041958 9.66787 7.18616 2.29289 0.000238 -0.007089 0.078389 13.82778 4.78497 2.29533 0.019435 -0.020514 0.099998 11.05285 9.58654 2.29091 -0.008461 -0.004316 0.050190 4.12411 2.38788 2.29460 -0.000246 0.019899 0.103497 8.28282 9.58706 2.29010 0.009608 0.006438 0.031690 12.44343 2.38774 2.29457 0.055937 0.025040 0.104231 8.28172 4.78682 2.29099 -0.003044 -0.002734 0.049532 6.89637 7.18637 2.29124 0.004194 -0.007011 0.059570 5.50832 4.78525 2.29477 -0.014148 -0.014642 0.079404 15.21140 7.18356 2.29197 -0.000597 -0.031689 0.049063 9.66869 2.38491 2.29060 0.009499 -0.004849 0.052485 13.82581 9.58721 2.29100 0.001242 0.000619 0.050131 6.89342 2.38687 2.29225 -0.031419 0.011538 0.058038 16.59740 9.58688 2.29039 0.008024 0.002556 0.041604 5.50375 3.18282 4.55509 0.001787 -0.000412 0.050272 4.12688 5.57774 4.55721 -0.002214 0.031877 -0.005502 2.75168 3.18640 4.56788 0.045901 0.013712 0.141250 12.43905 5.58015 4.54318 -0.006804 -0.005613 0.060806 6.90077 0.78159 4.53963 -0.001643 0.005575 0.070699 11.05631 7.98085 4.54235 0.002207 0.006531 0.054145 4.12492 0.77716 4.54212 -0.000748 -0.003251 0.066032 13.82872 7.98240 4.53799 0.002913 0.012889 0.048179 9.66831 5.57774 4.54497 -0.002513 -0.004742 0.068249 8.28630 3.17659 4.53542 -0.006211 -0.007703 0.058493 6.89833 5.58330 4.54482 0.018331 -0.007120 0.034106 11.05650 3.17807 4.53960 0.005682 0.001492 0.060995 8.28157 7.98095 4.54308 -0.005622 0.005377 0.054626 1.35141 0.78160 4.53816 0.008569 0.002991 0.065031 5.50856 7.98306 4.53920 0.000329 0.024028 0.023059 9.66952 0.78068 4.54632 -0.000134 0.001141 0.057007 6.92126 3.96770 6.81717 -0.044393 0.014104 -0.195270 5.51816 1.55344 6.83678 -0.006392 0.030423 0.018663 4.12265 3.97067 6.88816 0.016772 0.133059 0.008566 8.28739 1.56989 6.85499 0.005838 -0.001658 -0.016334 5.52323 6.39493 6.83478 0.049068 0.054326 -0.126514 15.21136 8.77863 6.84398 0.012790 -0.006274 0.007435 13.81244 6.38791 6.83430 0.004389 0.021442 -0.056053 12.44172 8.77295 6.84354 0.003290 0.009375 -0.011917 2.73300 1.55523 6.83883 0.011100 0.013774 0.027150 12.42391 3.97394 6.84123 0.006166 0.005215 0.012140 11.05489 1.57195 6.84613 -0.007823 0.003750 -0.011919 9.67489 3.97230 6.85109 0.007436 0.010500 -0.022556 9.67018 8.76814 6.84462 -0.008628 -0.001399 -0.014019 8.29115 6.37494 6.85898 -0.017512 -0.006871 0.061426 6.89993 8.77442 6.84255 -0.005154 -0.011676 -0.007344 11.05251 6.37443 6.84708 -0.014918 -0.002800 -0.015133 7.54940 3.50546 9.50295 1.042813 -0.955079 -0.749966 7.53540 5.11563 9.18567 -0.062258 -1.011288 0.284743 5.35952 4.39286 9.40341 -0.269834 -0.215013 -0.351621 4.18698 5.39063 9.34665 -0.336933 0.195313 -0.163887 7.10759 4.33087 9.68304 -1.634402 1.847351 -1.861291 4.39952 4.46361 9.13412 0.272161 -0.308743 0.557461 8.73379 4.23959 11.45492 -2.957175 0.925184 1.502482 6.45072 5.51174 11.95319 0.162273 1.378596 0.119879 7.21099 4.32217 11.70400 3.669867 -2.183023 0.839284 ----------------------------------------------------------------------------------- total drift: 0.000542 0.000254 0.008193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4290407990 eV energy without entropy= -454.4304805234 energy(sigma->0) = -454.42952071 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.795 5 0.376 0.216 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.795 8 0.376 0.216 7.203 7.794 9 0.376 0.215 7.204 7.796 10 0.376 0.215 7.203 7.794 11 0.376 0.216 7.203 7.795 12 0.376 0.216 7.203 7.794 13 0.376 0.215 7.204 7.796 14 0.376 0.216 7.203 7.794 15 0.376 0.216 7.203 7.794 16 0.376 0.215 7.203 7.795 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.199 7.839 21 0.367 0.276 7.198 7.840 22 0.366 0.275 7.199 7.839 23 0.366 0.275 7.199 7.841 24 0.366 0.275 7.200 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.200 7.841 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.201 7.842 32 0.367 0.276 7.197 7.839 33 0.366 0.274 7.196 7.836 34 0.365 0.273 7.200 7.837 35 0.366 0.275 7.190 7.831 36 0.366 0.274 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.366 0.274 7.198 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.198 7.838 48 0.366 0.274 7.199 7.838 49 0.375 0.221 7.219 7.815 50 0.375 0.213 7.208 7.796 51 0.352 0.229 7.179 7.759 52 0.376 0.215 7.204 7.795 53 0.374 0.214 7.218 7.806 54 0.376 0.215 7.202 7.792 55 0.376 0.214 7.211 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.213 7.206 7.793 58 0.374 0.213 7.206 7.794 59 0.376 0.214 7.201 7.791 60 0.376 0.217 7.203 7.796 61 0.376 0.215 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.216 7.199 7.791 64 0.376 0.215 7.200 7.792 65 1.182 0.661 0.379 2.222 66 1.079 0.569 0.310 1.958 67 1.142 0.673 0.337 2.151 68 1.173 0.630 0.354 2.157 69 0.148 0.646 0.000 0.794 70 0.147 0.640 0.000 0.787 71 0.155 0.615 0.000 0.771 72 0.154 0.627 0.000 0.781 73 0.526 0.677 0.106 1.310 -------------------------------------------------- tot 29.42 21.42 462.34 513.18 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): 5763.721 User time (sec): 4730.228 System time (sec): 1033.493 Elapsed time (sec): 5765.892 Maximum memory used (kb): 205560. Average memory used (kb): N/A Minor page faults: 613208 Major page faults: 9 Voluntary context switches: 3031