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 14:18:15 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 2.78 18 2.78 19 2.78 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 2.78 21 2.78 19 2.78 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 2.78 26 2.78 19 2.78 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 2.78 23 2.78 26 2.78 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 2.78 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 2.78 32 2.78 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 2.78 29 2.78 25 2.78 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 2.78 24 2.78 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 2.78 30 2.78 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 2.78 28 2.78 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 2.78 30 2.78 17 2.78 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 2.78 26 2.78 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 2.78 30 2.78 31 2.79 14 0.415 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.79 15 0.415 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 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 2.78 27 2.78 20 2.78 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 2.78 1 2.78 11 2.78 18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 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 2.78 1 2.78 2 2.78 20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 34 2.77 17 2.77 18 2.77 35 2.78 16 2.78 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 2.78 15 2.78 11 2.78 22 0.248 0.249 0.079- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.77 16 2.78 8 2.79 15 2.79 23 0.248 0.999 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 2.78 8 2.78 4 2.78 24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 8 2.78 5 2.78 35 2.79 6 2.79 25 0.498 0.499 0.079- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77 29 2.77 14 2.78 3 2.78 7 2.78 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 2.78 3 2.78 4 2.78 27 0.248 0.498 0.079- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 31 2.77 33 2.77 25 2.77 26 2.77 16 2.78 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 2.78 10 2.78 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 2.77 6 2.78 13 2.78 7 2.78 30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.77 29 2.77 15 2.78 14 2.78 13 2.79 32 0.998 0.999 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 2.77 9 2.78 4 2.78 6 2.78 33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 31 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 43 2.77 20 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 36 2.77 39 2.77 22 2.77 20 2.78 44 2.78 46 2.78 24 2.79 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 2.77 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 36 2.78 34 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 2.77 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 2.82 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 2.76 29 2.76 18 2.77 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 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 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 43 2.77 45 2.77 34 2.77 53 2.79 54 2.80 63 2.81 48 0.832 0.081 0.156- 32 2.76 30 2.77 42 2.77 46 2.77 37 2.77 47 2.77 29 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 0.413 0.237- 57 2.79 58 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 53 2.80 40 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 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 2.76 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 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 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 2.82 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- 64 2.76 61 2.76 66 2.77 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 2.81 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 0.501 0.362 0.327- 69 1.02 66 1.66 67 2.39 66 0.413 0.532 0.316- 69 1.00 65 1.66 67 2.30 49 2.70 62 2.77 67 0.254 0.457 0.324- 70 0.99 68 1.52 66 2.30 65 2.39 68 0.098 0.560 0.322- 70 0.96 67 1.52 69 0.414 0.455 0.335- 66 1.00 65 1.02 70 0.165 0.465 0.314- 68 0.96 67 0.99 71 0.564 0.441 0.394- 72 0.296 0.572 0.412- 73 0.424 0.454 0.402- 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) 0.664439130 0.665220720 0.000427580 0.414475930 0.915169300 0.000417410 0.414480560 0.665206710 0.000433940 0.164462450 0.915222050 0.000389770 0.914458910 0.415160490 0.000434040 0.914444390 0.165177790 0.000391610 0.664478810 0.415178350 0.000396820 0.164440360 0.165187250 0.000429100 0.914429660 0.915257100 0.000413840 0.914429080 0.665240950 0.000430640 0.664461270 0.915197830 0.000402980 0.164454910 0.665225060 0.000437680 0.664530860 0.165152210 0.000401410 0.414507700 0.415181050 0.000438060 0.414506070 0.165164260 0.000434140 0.164468080 0.415188610 0.000411350 0.747832160 0.748425080 0.078788540 0.747845540 0.498519670 0.078770350 0.497827110 0.748479020 0.078833120 0.998020990 0.498415810 0.078898330 0.497766480 0.998478580 0.078780990 0.247704680 0.248679950 0.078878240 0.247863140 0.998519720 0.078759930 0.997997870 0.248667650 0.078877560 0.497764010 0.498564710 0.078783200 0.247833590 0.748496900 0.078789240 0.247710430 0.498437620 0.078884080 0.997937540 0.748270380 0.078809650 0.747904110 0.248439960 0.078772530 0.747825290 0.998532930 0.078783420 0.497578770 0.248598150 0.078816870 0.997827930 0.998505770 0.078767350 0.330718180 0.331524200 0.156774430 0.081844420 0.580902910 0.156874610 0.082246750 0.331869790 0.157168700 0.831414160 0.581212430 0.156350210 0.581776680 0.081425180 0.156222590 0.581685540 0.831227720 0.156322090 0.331625820 0.080965550 0.156311210 0.831664610 0.831390890 0.156172010 0.581627610 0.580962450 0.156410570 0.582020250 0.330877970 0.156081510 0.331482370 0.581557960 0.156407450 0.831813890 0.331021140 0.156222050 0.331415280 0.831238940 0.156347730 0.081232750 0.081435950 0.156173230 0.081188100 0.831453460 0.156216740 0.831558280 0.081332710 0.156456470 0.417703930 0.413258840 0.234638300 0.416910290 0.161778400 0.235301680 0.165186010 0.413405230 0.237104720 0.665802880 0.163501150 0.235918660 0.165166260 0.665990000 0.235299350 0.914886700 0.914339720 0.235562400 0.913248070 0.665311030 0.235257560 0.665397800 0.913732150 0.235553630 0.165566040 0.161983540 0.235371930 0.913679080 0.413916410 0.235462730 0.915304570 0.163750190 0.235643280 0.665846630 0.413737910 0.235801630 0.415666880 0.913232210 0.235590240 0.415933150 0.664009450 0.236051710 0.165468620 0.913914170 0.235516340 0.665000390 0.663932250 0.235676370 0.500633290 0.361609400 0.327060510 0.412754820 0.531663960 0.316410710 0.253691060 0.457375030 0.323662780 0.097670570 0.559581260 0.321703290 0.413895180 0.454677170 0.334953030 0.164637770 0.464871090 0.314334500 0.564467260 0.441113170 0.393939250 0.296092160 0.572027600 0.411653070 0.423532230 0.454047180 0.402118340 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) 0.66443913 0.66522072 0.00042758 0.41447593 0.91516930 0.00041741 0.41448056 0.66520671 0.00043394 0.16446245 0.91522205 0.00038977 0.91445891 0.41516049 0.00043404 0.91444439 0.16517779 0.00039161 0.66447881 0.41517835 0.00039682 0.16444036 0.16518725 0.00042910 0.91442966 0.91525710 0.00041384 0.91442908 0.66524095 0.00043064 0.66446127 0.91519783 0.00040298 0.16445491 0.66522506 0.00043768 0.66453086 0.16515221 0.00040141 0.41450770 0.41518105 0.00043806 0.41450607 0.16516426 0.00043414 0.16446808 0.41518861 0.00041135 0.74783216 0.74842508 0.07878854 0.74784554 0.49851967 0.07877035 0.49782711 0.74847902 0.07883312 0.99802099 0.49841581 0.07889833 0.49776648 0.99847858 0.07878099 0.24770468 0.24867995 0.07887824 0.24786314 0.99851972 0.07875993 0.99799787 0.24866765 0.07887756 0.49776401 0.49856471 0.07878320 0.24783359 0.74849690 0.07878924 0.24771043 0.49843762 0.07888408 0.99793754 0.74827038 0.07880965 0.74790411 0.24843996 0.07877253 0.74782529 0.99853293 0.07878342 0.49757877 0.24859815 0.07881687 0.99782793 0.99850577 0.07876735 0.33071818 0.33152420 0.15677443 0.08184442 0.58090291 0.15687461 0.08224675 0.33186979 0.15716870 0.83141416 0.58121243 0.15635021 0.58177668 0.08142518 0.15622259 0.58168554 0.83122772 0.15632209 0.33162582 0.08096555 0.15631121 0.83166461 0.83139089 0.15617201 0.58162761 0.58096245 0.15641057 0.58202025 0.33087797 0.15608151 0.33148237 0.58155796 0.15640745 0.83181389 0.33102114 0.15622205 0.33141528 0.83123894 0.15634773 0.08123275 0.08143595 0.15617323 0.08118810 0.83145346 0.15621674 0.83155828 0.08133271 0.15645647 0.41770393 0.41325884 0.23463830 0.41691029 0.16177840 0.23530168 0.16518601 0.41340523 0.23710472 0.66580288 0.16350115 0.23591866 0.16516626 0.66599000 0.23529935 0.91488670 0.91433972 0.23556240 0.91324807 0.66531103 0.23525756 0.66539780 0.91373215 0.23555363 0.16556604 0.16198354 0.23537193 0.91367908 0.41391641 0.23546273 0.91530457 0.16375019 0.23564328 0.66584663 0.41373791 0.23580163 0.41566688 0.91323221 0.23559024 0.41593315 0.66400945 0.23605171 0.16546862 0.91391417 0.23551634 0.66500039 0.66393225 0.23567637 0.50063329 0.36160940 0.32706051 0.41275482 0.53166396 0.31641071 0.25369106 0.45737503 0.32366278 0.09767057 0.55958126 0.32170329 0.41389518 0.45467717 0.33495303 0.16463777 0.46487109 0.31433450 0.56446726 0.44111317 0.39393925 0.29609216 0.57202760 0.41165307 0.42353223 0.45404718 0.40211834 position of ions in cartesian coordinates (Angst): 11.05418755 6.38714122 0.01242223 9.66844802 8.78703171 0.01212677 8.28284431 6.38700671 0.01260700 6.89686608 8.78753819 0.01132376 12.43993545 3.98617872 0.01260991 11.05400795 1.58596063 0.01137721 9.66853018 3.98635021 0.01152858 2.73884098 1.58605146 0.01246639 15.21187156 8.78787473 0.01202305 13.82591318 6.38733546 0.01251113 12.44016855 8.78730564 0.01170754 5.51093674 6.38718289 0.01271566 8.28309992 1.58571502 0.01166193 6.89714054 3.98637613 0.01272670 5.51116697 1.58583072 0.01261281 4.12501827 3.98644872 0.01195071 12.43999689 7.18603095 2.28899702 11.05480716 4.78655496 2.28846856 9.66851501 7.18654885 2.29029218 13.82790153 4.78555774 2.29218669 11.05370279 9.58692883 2.28877768 4.12482172 2.38770969 2.29160303 8.28327760 9.58732384 2.28816584 12.44317884 2.38759159 2.29158327 8.28242802 4.78698741 2.28884189 6.89696106 7.18672053 2.28901736 5.50940455 4.78576715 2.29177269 15.21203257 7.18454559 2.28961032 9.66915223 2.38540542 2.28853190 13.82638101 9.58745067 2.28884828 6.89469723 2.38692429 2.28982008 16.59798463 9.58718990 2.28838140 5.50442700 3.18314181 4.55467513 4.12760693 5.57756067 4.55758560 2.75156495 3.18646000 4.56612963 12.43972722 5.58053254 4.54235052 6.90147605 0.78180686 4.53864285 11.05695826 7.98106354 4.54153356 4.12553064 0.77739371 4.54121747 13.82935564 7.98263023 4.53717338 9.66898306 5.57813234 4.54410412 8.28700548 3.17693701 4.53454414 6.89894907 5.58385015 4.54401348 11.05723616 3.17831166 4.53862716 8.28229920 7.98117127 4.54227847 1.35205544 0.78191027 4.53720882 5.50924475 7.98323099 4.53847289 9.67026698 0.78091901 4.54543763 6.92192114 3.96791996 6.81680826 5.51905297 1.55332126 6.83608105 4.12309181 3.96932553 6.88846371 8.28805011 1.56986231 6.85400581 5.52306381 6.39452749 6.83601336 15.21185327 8.77906647 6.84365560 13.81320793 6.38800834 6.83479926 12.44242684 8.77323286 6.84340081 2.73356168 1.55529092 6.83812198 12.42439306 3.97423364 6.84075994 11.05563085 1.57225348 6.84600536 9.67571006 3.97251977 6.85060581 9.67091380 8.76843267 6.84446442 8.29231208 6.37551117 6.85787123 6.90077122 8.77498054 6.84231744 11.05326762 6.37476993 6.84696670 7.55503456 3.47200596 9.50189627 7.52342368 5.10479108 9.19249391 5.34808279 4.39150318 9.40318402 4.18487438 5.37284006 9.34625611 7.10929434 4.36559958 9.73119300 4.40231194 4.46347688 9.13217500 8.70348053 4.23536433 11.44488489 6.45375029 5.49234405 11.95951407 7.21264703 4.35955071 11.68250718 -------------------------------------------------------------------------------------------------------- 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 4710 (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) : 0.4228651E+04 (-0.2538889E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14415.941092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010654 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157130 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402205.34845276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48614216 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00014851 eigenvalues EBANDS = 2464.92427630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.65123870 eV energy without entropy = 4228.65109019 energy(sigma->0) = 4228.65118919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331580E+04 (-0.3933029E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14415.941092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010654 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157130 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402205.34845276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48614216 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00008224 eigenvalues EBANDS = -1866.65534920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.92845307 eV energy without entropy = -102.92853531 energy(sigma->0) = -102.92848049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3226287E+03 (-0.3018975E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14415.941092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010654 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157130 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402205.34845276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48614216 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01084626 eigenvalues EBANDS = -2189.29482791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.55716776 eV energy without entropy = -425.56801402 energy(sigma->0) = -425.56078318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8516988E+01 (-0.8408634E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14415.941092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010654 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157130 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402205.34845276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48614216 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01471286 eigenvalues EBANDS = -2197.81568236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07415562 eV energy without entropy = -434.08886848 energy(sigma->0) = -434.07905991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2862095E+00 (-0.2854190E+00) number of electron 674.0000009 magnetization 69.7950670 augmentation part 188.7431686 magnetization 54.5898554 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14415.941092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10149E+02 rms(broyden)= 0.10149E+02 rms(prec ) = 0.10214E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157130 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402205.34845276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48614216 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01500841 eigenvalues EBANDS = -2198.10218747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.36036517 eV energy without entropy = -434.37537358 energy(sigma->0) = -434.36536797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5608751E+02 (-0.1091906E+02) number of electron 674.0000009 magnetization 66.5363163 augmentation part 198.7496608 magnetization 48.0255411 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.176483 electrons x Angstroem Tr[quadrupol] -14406.629026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction 8.930534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68406E+01 rms(broyden)= 0.68403E+01 rms(prec ) = 0.70779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 1.0406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58184819 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401470.79692030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.76704319 PAW double counting = 52235.33463757 -50526.74986819 entropy T*S EENTRO = -0.00452057 eigenvalues EBANDS = -2803.50070367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.27285430 eV energy without entropy = -378.26833373 energy(sigma->0) = -378.27134744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) :-0.1891021E+03 (-0.2086681E+02) number of electron 674.0000009 magnetization 64.2882407 augmentation part 190.4400724 magnetization 46.6431906 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -3.503908 electrons x Angstroem Tr[quadrupol] -14424.678543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.359177 eV added-field ion interaction -135.490331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10961E+02 rms(broyden)= 0.10961E+02 rms(prec ) = 0.13247E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 1.3439 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1217.80271712 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -402321.13292322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47056113 PAW double counting = 57367.53776306 -55703.33637466 entropy T*S EENTRO = -0.00035839 eigenvalues EBANDS = -1937.81193974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -567.37492522 eV energy without entropy = -567.37456683 energy(sigma->0) = -567.37480575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.5442485E+02 (-0.1018866E+02) number of electron 674.0000010 magnetization 62.3873526 augmentation part 197.3888047 magnetization 48.1765356 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 3.474934 electrons x Angstroem Tr[quadrupol] -14426.866477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.353262 eV added-field ion interaction 155.105725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85969E+01 rms(broyden)= 0.85964E+01 rms(prec ) = 0.10740E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7737 1.6806 0.4570 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1508.40468876 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401837.06498464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.36432307 PAW double counting = 60345.17618330 -58712.32705297 entropy T*S EENTRO = -0.00277834 eigenvalues EBANDS = -2629.59607943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -512.95007077 eV energy without entropy = -512.94729243 energy(sigma->0) = -512.94914465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.1093969E+03 (-0.5369114E+01) number of electron 674.0000009 magnetization 60.0331193 augmentation part 202.0816520 magnetization 49.5010540 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.761953 electrons x Angstroem Tr[quadrupol] -14405.844265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016985 eV added-field ion interaction -22.643324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49042E+01 rms(broyden)= 0.49037E+01 rms(prec ) = 0.66048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7875 1.9634 0.7191 0.3293 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.99191657 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401405.06738745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97851265 PAW double counting = 62109.18340213 -60495.49014151 entropy T*S EENTRO = -0.00998444 eigenvalues EBANDS = -2757.23515636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.55320893 eV energy without entropy = -403.54322448 energy(sigma->0) = -403.54988078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) :-0.1368705E+02 (-0.4055367E+01) number of electron 674.0000010 magnetization 58.3290282 augmentation part 200.4673928 magnetization 43.7858352 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.794007 electrons x Angstroem Tr[quadrupol] -14420.561978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094157 eV added-field ion interaction 69.371276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55539E+01 rms(broyden)= 0.55537E+01 rms(prec ) = 0.72931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 2.1675 0.7641 0.3172 0.3172 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.92934455 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401704.01137037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01851617 PAW double counting = 62580.78322529 -60967.34821349 entropy T*S EENTRO = -0.01824439 eigenvalues EBANDS = -2565.68914562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24025838 eV energy without entropy = -417.22201400 energy(sigma->0) = -417.23417692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.4263006E+02 (-0.1243631E+01) number of electron 674.0000010 magnetization 57.5234432 augmentation part 201.1328147 magnetization 42.8257886 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.304255 electrons x Angstroem Tr[quadrupol] -14416.285145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002708 eV added-field ion interaction 9.041684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28017E+01 rms(broyden)= 0.28015E+01 rms(prec ) = 0.31196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 1.7700 0.8552 0.8552 0.2658 0.2658 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.69120093 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401712.71031711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.48215092 PAW double counting = 63103.03739428 -61493.18593180 entropy T*S EENTRO = 0.01243883 eigenvalues EBANDS = -2453.03276165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61019613 eV energy without entropy = -374.62263496 energy(sigma->0) = -374.61434241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.2582888E+01 (-0.7942104E+00) number of electron 674.0000010 magnetization 56.3076882 augmentation part 200.7890762 magnetization 40.5056359 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.004796 electrons x Angstroem Tr[quadrupol] -14416.234148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.085295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17496E+01 rms(broyden)= 0.17495E+01 rms(prec ) = 0.18890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 1.9082 0.8065 0.8065 0.4641 0.2617 0.2617 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73752008 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401731.56025227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28001069 PAW double counting = 62071.69764557 -60448.35023851 entropy T*S EENTRO = -0.00317102 eigenvalues EBANDS = -2436.92445256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.02730854 eV energy without entropy = -372.02413752 energy(sigma->0) = -372.02625153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.3092530E+01 (-0.1908395E+00) number of electron 674.0000010 magnetization 54.9317798 augmentation part 200.8185536 magnetization 39.3936997 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.120710 electrons x Angstroem Tr[quadrupol] -14415.560128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction 3.587203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14183E+01 rms(broyden)= 0.14183E+01 rms(prec ) = 0.15074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 2.0457 0.8156 0.8156 0.6485 0.1255 0.2655 0.2655 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23900175 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401721.59218553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90591142 PAW double counting = 62332.99747434 -60711.48425864 entropy T*S EENTRO = -0.01059594 eigenvalues EBANDS = -2448.27081545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11983857 eV energy without entropy = -375.10924264 energy(sigma->0) = -375.11630659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) :-0.8987079E+00 (-0.6644752E-01) number of electron 674.0000010 magnetization 51.3392594 augmentation part 200.8544306 magnetization 35.0051496 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.214546 electrons x Angstroem Tr[quadrupol] -14415.178379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 6.375773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97107E+00 rms(broyden)= 0.97105E+00 rms(prec ) = 0.98791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.1895 1.0484 1.0484 0.6335 0.6335 0.2629 0.2629 0.1255 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02665196 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401715.44208020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45029953 PAW double counting = 62690.57878966 -61072.33137648 entropy T*S EENTRO = -0.00930261 eigenvalues EBANDS = -2453.38715778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.01854643 eV energy without entropy = -376.00924382 energy(sigma->0) = -376.01544556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.8166388E+01 (-0.2390241E+00) number of electron 674.0000010 magnetization 48.7319405 augmentation part 200.8366506 magnetization 33.3644777 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.273083 electrons x Angstroem Tr[quadrupol] -14414.406846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002182 eV added-field ion interaction 8.930106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13760E+01 rms(broyden)= 0.13759E+01 rms(prec ) = 0.15754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 2.2125 1.1882 1.1882 0.7265 0.7265 0.3857 0.2629 0.2629 0.1255 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58014925 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401714.63885158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.23601831 PAW double counting = 62896.26918778 -61279.28383896 entropy T*S EENTRO = -0.00770663 eigenvalues EBANDS = -2459.43552245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.18493480 eV energy without entropy = -384.17722817 energy(sigma->0) = -384.18236592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.3478301E+01 (-0.1423773E+00) number of electron 674.0000009 magnetization 47.1045164 augmentation part 200.6013453 magnetization 31.5715652 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.276797 electrons x Angstroem Tr[quadrupol] -14414.657131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002241 eV added-field ion interaction 7.399860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10330E+01 rms(broyden)= 0.10329E+01 rms(prec ) = 0.12550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 1.9937 1.5235 0.9992 0.9992 0.6667 0.6667 0.2646 0.2646 0.1255 0.2531 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04984429 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401739.02919272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35052783 PAW double counting = 62770.55149139 -61151.52176579 entropy T*S EENTRO = -0.00236600 eigenvalues EBANDS = -2437.15740422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.66323575 eV energy without entropy = -387.66086975 energy(sigma->0) = -387.66244708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.2522753E+01 (-0.7523218E-01) number of electron 674.0000009 magnetization 45.5011437 augmentation part 200.3348658 magnetization 30.7821327 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.292261 electrons x Angstroem Tr[quadrupol] -14415.361380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002499 eV added-field ion interaction 6.941260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75190E+00 rms(broyden)= 0.75189E+00 rms(prec ) = 0.85684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.9474 1.9474 0.9192 0.9192 0.6638 0.6638 0.3932 0.2644 0.2644 0.1255 0.2539 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59098674 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401764.79621526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.58661298 PAW double counting = 62633.95870160 -61013.19516751 entropy T*S EENTRO = 0.00053786 eigenvalues EBANDS = -2413.42707464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.18598876 eV energy without entropy = -390.18652662 energy(sigma->0) = -390.18616805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.2487405E+01 (-0.3657540E-01) number of electron 674.0000009 magnetization 42.0248489 augmentation part 200.2827853 magnetization 27.7392434 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.325315 electrons x Angstroem Tr[quadrupol] -14415.637988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003096 eV added-field ion interaction 7.726307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61881E+00 rms(broyden)= 0.61881E+00 rms(prec ) = 0.66690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.0806 2.0806 0.7986 0.7986 0.8582 0.8582 0.6699 0.1255 0.2637 0.2637 0.3369 0.2456 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.37543670 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401771.72392167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.67415458 PAW double counting = 62578.11579481 -60956.87035385 entropy T*S EENTRO = -0.00641685 eigenvalues EBANDS = -2408.33371672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.67339352 eV energy without entropy = -392.66697668 energy(sigma->0) = -392.67125457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) :-0.4187473E+01 (-0.1153608E+00) number of electron 674.0000010 magnetization 37.8155669 augmentation part 200.3081271 magnetization 24.9454621 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.346475 electrons x Angstroem Tr[quadrupol] -14416.171860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003512 eV added-field ion interaction 15.465127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65328E+00 rms(broyden)= 0.65327E+00 rms(prec ) = 0.68974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7607 2.2373 2.2373 0.9420 0.9420 0.9104 0.9104 0.7098 0.3870 0.1255 0.2642 0.2642 0.2831 0.2360 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.11384056 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401772.14851448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.84432933 PAW double counting = 62501.28924968 -60879.71449542 entropy T*S EENTRO = -0.01579154 eigenvalues EBANDS = -2417.32511382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.86086620 eV energy without entropy = -396.84507466 energy(sigma->0) = -396.85560236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12418 total energy-change (2. order) :-0.3607775E+01 (-0.1442934E+00) number of electron 674.0000009 magnetization 33.5673416 augmentation part 200.3134366 magnetization 22.3509562 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.323852 electrons x Angstroem Tr[quadrupol] -14416.586763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003068 eV added-field ion interaction 16.387818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61708E+00 rms(broyden)= 0.61707E+00 rms(prec ) = 0.65481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 2.5436 2.5436 1.0862 1.0862 0.9212 0.9212 0.6927 0.4541 0.3664 0.2642 0.2642 0.1255 0.2465 0.2028 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.03697493 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401775.39305105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.48785229 PAW double counting = 62406.82559790 -60784.68859090 entropy T*S EENTRO = -0.02021975 eigenvalues EBANDS = -2416.81283444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.46864155 eV energy without entropy = -400.44842180 energy(sigma->0) = -400.46190163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12259 total energy-change (2. order) :-0.3395950E+01 (-0.1254471E+00) number of electron 674.0000009 magnetization 28.7122974 augmentation part 200.1824111 magnetization 18.9212253 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.269189 electrons x Angstroem Tr[quadrupol] -14416.948770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002120 eV added-field ion interaction 12.818570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59249E+00 rms(broyden)= 0.59248E+00 rms(prec ) = 0.65593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 4.1685 2.2870 1.2687 1.2687 0.7932 0.7932 0.7512 0.5758 0.5758 0.1255 0.2641 0.2641 0.3274 0.2471 0.2045 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.46867571 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401783.69424410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.09592053 PAW double counting = 62309.21629342 -60686.30369336 entropy T*S EENTRO = -0.00917318 eigenvalues EBANDS = -2406.73399960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.86459109 eV energy without entropy = -403.85541792 energy(sigma->0) = -403.86153337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12736 total energy-change (2. order) :-0.3130988E+01 (-0.1420649E+00) number of electron 674.0000009 magnetization 23.2270272 augmentation part 200.0333821 magnetization 15.2100938 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.240247 electrons x Angstroem Tr[quadrupol] -14417.500691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001689 eV added-field ion interaction 9.289954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55703E+00 rms(broyden)= 0.55703E+00 rms(prec ) = 0.59813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 6.6345 2.1797 1.4378 1.4378 0.8202 0.8202 0.7716 0.6949 0.6949 0.1255 0.2641 0.2641 0.3559 0.2982 0.2443 0.2021 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.94049065 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401791.66052414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.74880801 PAW double counting = 62213.78776216 -60590.41387867 entropy T*S EENTRO = -0.01425049 eigenvalues EBANDS = -2396.47961569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.99557868 eV energy without entropy = -406.98132819 energy(sigma->0) = -406.99082852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) :-0.2384919E+01 (-0.1299000E+00) number of electron 674.0000009 magnetization 20.2485614 augmentation part 199.9552577 magnetization 14.9139783 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.206847 electrons x Angstroem Tr[quadrupol] -14418.059731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 7.381261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59889E+00 rms(broyden)= 0.59887E+00 rms(prec ) = 0.61998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 7.3438 2.1890 1.4981 1.4981 0.8324 0.8324 0.7426 0.7122 0.7122 0.2641 0.2641 0.3589 0.3029 0.1255 0.2440 0.2019 0.1982 0.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03223458 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401788.50485058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77871791 PAW double counting = 62141.13351251 -60518.02360546 entropy T*S EENTRO = -0.02524530 eigenvalues EBANDS = -2397.86689040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38049726 eV energy without entropy = -409.35525197 energy(sigma->0) = -409.37208217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.1603068E+01 (-0.2467217E-01) number of electron 674.0000009 magnetization 21.3865143 augmentation part 199.9417089 magnetization 17.5222610 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.176558 electrons x Angstroem Tr[quadrupol] -14418.208898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction 5.773639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57171E+00 rms(broyden)= 0.57171E+00 rms(prec ) = 0.58125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 7.1366 2.1418 1.4381 1.4381 0.8334 0.8334 0.7765 0.7116 0.7116 0.3896 0.3771 0.2641 0.2641 0.1255 0.3109 0.2449 0.2027 0.1988 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42495279 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401783.20236614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.15740125 PAW double counting = 62103.36296720 -60480.46377908 entropy T*S EENTRO = -0.01792298 eigenvalues EBANDS = -2401.34044776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98356523 eV energy without entropy = -410.96564225 energy(sigma->0) = -410.97759090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.4979768E+00 (-0.3808020E-02) number of electron 674.0000009 magnetization 22.5553369 augmentation part 199.9488686 magnetization 18.1512815 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.198719 electrons x Angstroem Tr[quadrupol] -14418.184964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction 6.498325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57487E+00 rms(broyden)= 0.57487E+00 rms(prec ) = 0.58233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 6.9664 2.1340 1.4180 1.4180 0.9818 0.8399 0.8399 0.7686 0.7273 0.7273 0.3830 0.2641 0.2641 0.3113 0.1255 0.2435 0.2161 0.2020 0.1993 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14939480 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401786.35380942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67149090 PAW double counting = 62124.12005729 -60501.24637119 entropy T*S EENTRO = -0.02310716 eigenvalues EBANDS = -2398.89482676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48154206 eV energy without entropy = -411.45843490 energy(sigma->0) = -411.47383967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) : 0.1620417E+00 (-0.2612030E-02) number of electron 674.0000009 magnetization 22.1619922 augmentation part 199.9532411 magnetization 17.1776794 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.210174 electrons x Angstroem Tr[quadrupol] -14418.158534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001292 eV added-field ion interaction 6.872922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56166E+00 rms(broyden)= 0.56166E+00 rms(prec ) = 0.56731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 6.8914 2.1408 1.3075 1.4166 1.4166 0.8417 0.8417 0.7583 0.7334 0.7334 0.3799 0.2640 0.2640 0.3104 0.1255 0.2440 0.1874 0.1874 0.2025 0.1976 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52385517 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401788.91901839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83295792 PAW double counting = 62136.64106943 -60513.75456278 entropy T*S EENTRO = -0.02693492 eigenvalues EBANDS = -2396.71249623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31950031 eV energy without entropy = -411.29256539 energy(sigma->0) = -411.31052201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) : 0.6039736E-02 (-0.3347805E-03) number of electron 674.0000009 magnetization 26.3218929 augmentation part 199.9496186 magnetization 21.5566286 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.209836 electrons x Angstroem Tr[quadrupol] -14418.173005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001288 eV added-field ion interaction 6.861863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56605E+00 rms(broyden)= 0.56605E+00 rms(prec ) = 0.57128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 6.6940 3.9467 2.1714 1.4536 1.4536 0.8608 0.8608 0.7977 0.6964 0.6964 0.5480 0.5480 0.3732 0.2641 0.2641 0.1255 0.3118 0.2453 0.2524 0.2023 0.1981 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.51280031 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401788.21488038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83162905 PAW double counting = 62135.34946175 -60512.48534942 entropy T*S EENTRO = -0.02563916 eigenvalues EBANDS = -2397.37711221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31346058 eV energy without entropy = -411.28782142 energy(sigma->0) = -411.30491419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14582 total energy-change (2. order) : 0.3513265E-02 (-0.1015556E-01) number of electron 674.0000009 magnetization 30.6556134 augmentation part 199.9617159 magnetization 23.4234705 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.195872 electrons x Angstroem Tr[quadrupol] -14418.069614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 5.820826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55171E+00 rms(broyden)= 0.55170E+00 rms(prec ) = 0.56823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 6.9466 5.9270 2.1297 1.5155 1.5155 0.8957 0.8957 0.8380 0.6966 0.6966 0.6407 0.6407 0.3956 0.2641 0.2641 0.1255 0.3128 0.2728 0.2451 0.2225 0.2025 0.1980 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.47192885 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401794.01119279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12050941 PAW double counting = 62140.63107817 -60517.49157388 entropy T*S EENTRO = -0.02244182 eigenvalues EBANDS = -2391.10388473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30994731 eV energy without entropy = -411.28750549 energy(sigma->0) = -411.30246670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15352 total energy-change (2. order) : 0.2259228E+00 (-0.1639015E-01) number of electron 674.0000009 magnetization 35.3589920 augmentation part 199.9429333 magnetization 26.3236072 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.176920 electrons x Angstroem Tr[quadrupol] -14418.174836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction 5.257623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60204E+00 rms(broyden)= 0.60202E+00 rms(prec ) = 0.61539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 7.9707 6.7675 2.1070 1.5503 1.5503 0.9300 0.9300 0.7655 0.7655 0.8102 0.6582 0.6582 0.4122 0.2641 0.2641 0.1255 0.3110 0.2906 0.2477 0.2442 0.2025 0.1976 0.1769 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90893309 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401798.87018196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77330319 PAW double counting = 62166.50519823 -60543.45089667 entropy T*S EENTRO = -0.01423451 eigenvalues EBANDS = -2386.03177535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08402452 eV energy without entropy = -411.06979001 energy(sigma->0) = -411.07927969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14318 total energy-change (2. order) : 0.5332545E+00 (-0.8814250E-02) number of electron 674.0000010 magnetization 27.6068247 augmentation part 199.9232550 magnetization 17.4611020 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.181207 electrons x Angstroem Tr[quadrupol] -14418.242304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000961 eV added-field ion interaction 5.385011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76684E+00 rms(broyden)= 0.76683E+00 rms(prec ) = 0.78590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 7.7387 3.9737 2.0228 1.5808 1.5808 0.9220 0.9034 0.9034 0.8240 0.7384 0.7384 0.6509 0.6509 0.4342 0.2641 0.2641 0.1255 0.3271 0.3124 0.2549 0.2451 0.2024 0.1979 0.1742 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.03627610 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401803.22582312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.67228018 PAW double counting = 62217.64629312 -60594.89979035 entropy T*S EENTRO = -0.00321846 eigenvalues EBANDS = -2381.87241697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55077002 eV energy without entropy = -410.54755156 energy(sigma->0) = -410.54969720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15081 total energy-change (2. order) :-0.9994103E+00 (-0.1844729E-01) number of electron 674.0000010 magnetization 23.3400570 augmentation part 199.9372492 magnetization 15.2416211 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.174228 electrons x Angstroem Tr[quadrupol] -14418.300456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000888 eV added-field ion interaction 5.177612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54284E+00 rms(broyden)= 0.54284E+00 rms(prec ) = 0.56204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 8.7499 2.5573 2.5573 1.9659 1.6750 1.6750 0.9091 0.9091 0.8119 0.8119 0.6909 0.6909 0.6653 0.3897 0.3897 0.2641 0.2641 0.1255 0.3414 0.3137 0.2560 0.2453 0.2023 0.1982 0.1748 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82894969 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401793.34127342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08029167 PAW double counting = 62167.32602094 -60544.68221344 entropy T*S EENTRO = -0.01668920 eigenvalues EBANDS = -2390.84089604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55018033 eV energy without entropy = -411.53349113 energy(sigma->0) = -411.54461726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14561 total energy-change (2. order) :-0.5987336E+00 (-0.8832584E-02) number of electron 674.0000010 magnetization 10.7506084 augmentation part 199.9157748 magnetization 4.7424915 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.168678 electrons x Angstroem Tr[quadrupol] -14418.283951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction 5.515942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56884E+00 rms(broyden)= 0.56883E+00 rms(prec ) = 0.58594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 12.5088 3.0631 3.0631 2.1312 1.7470 1.7470 1.0219 1.0219 0.8577 0.8577 0.6528 0.6528 0.6547 0.4880 0.4880 0.3698 0.2641 0.2641 0.1255 0.3161 0.2946 0.2522 0.2449 0.2024 0.1981 0.1746 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16733469 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401780.56461993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07991669 PAW double counting = 62159.43528049 -60537.26785939 entropy T*S EENTRO = -0.03102677 eigenvalues EBANDS = -2403.06356923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.14891397 eV energy without entropy = -412.11788720 energy(sigma->0) = -412.13857171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16630 total energy-change (2. order) :-0.8935956E+00 (-0.4551839E-01) number of electron 674.0000010 magnetization 2.4056731 augmentation part 199.9672411 magnetization 0.7261304 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.157365 electrons x Angstroem Tr[quadrupol] -14417.908852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction 5.146023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48273E+00 rms(broyden)= 0.48270E+00 rms(prec ) = 0.50633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 16.4289 2.9565 2.9565 2.2539 1.7310 1.7310 1.0874 1.0874 0.8437 0.8437 0.6462 0.6462 0.6460 0.5271 0.5271 0.3785 0.2641 0.2641 0.1255 0.3211 0.3026 0.2551 0.2454 0.2454 0.2024 0.1981 0.1746 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79752381 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401737.84418422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64970094 PAW double counting = 62034.11801287 -60412.15577908 entropy T*S EENTRO = 0.01553094 eigenvalues EBANDS = -2444.71894431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04250957 eV energy without entropy = -413.05804051 energy(sigma->0) = -413.04768655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15356 total energy-change (2. order) :-0.9488062E+00 (-0.2053025E-01) number of electron 674.0000009 magnetization 1.0730435 augmentation part 200.0227357 magnetization 0.6920932 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.163762 electrons x Angstroem Tr[quadrupol] -14417.554108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction 4.377983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34276E+00 rms(broyden)= 0.34275E+00 rms(prec ) = 0.36552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 16.7661 2.9316 2.9316 2.2596 1.7263 1.7263 1.0984 1.0984 0.8410 0.8410 0.6464 0.6464 0.6375 0.5345 0.5345 0.3726 0.2641 0.2641 0.1255 0.3203 0.3023 0.2529 0.2429 0.2332 0.2023 0.1981 0.1746 0.1841 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02942340 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401714.37076616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48738623 PAW double counting = 61964.66781638 -60342.72510684 entropy T*S EENTRO = 0.00533521 eigenvalues EBANDS = -2467.18103346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99131576 eV energy without entropy = -413.99665097 energy(sigma->0) = -413.99309416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) : 0.8550545E-01 (-0.9849889E-03) number of electron 674.0000009 magnetization 1.2110644 augmentation part 200.0285935 magnetization 1.1458563 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.166263 electrons x Angstroem Tr[quadrupol] -14417.423342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000809 eV added-field ion interaction 3.948776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32946E+00 rms(broyden)= 0.32946E+00 rms(prec ) = 0.34710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 16.6816 2.9420 2.9420 2.2328 1.7293 1.7293 1.1056 1.1056 0.8354 0.8354 0.6459 0.6459 0.6325 0.5389 0.5389 0.3279 0.3279 0.3664 0.2641 0.2641 0.1255 0.3159 0.3001 0.2530 0.2449 0.1746 0.2024 0.1844 0.1976 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60019234 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401710.03280011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54912810 PAW double counting = 61963.51996406 -60341.58017882 entropy T*S EENTRO = 0.00593001 eigenvalues EBANDS = -2471.06367537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90581031 eV energy without entropy = -413.91174033 energy(sigma->0) = -413.90778698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.1316461E-01 (-0.1901327E-03) number of electron 674.0000009 magnetization 1.6567741 augmentation part 200.0292453 magnetization 1.5924687 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.169167 electrons x Angstroem Tr[quadrupol] -14417.340633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000837 eV added-field ion interaction 3.513028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31498E+00 rms(broyden)= 0.31498E+00 rms(prec ) = 0.33282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 18.3247 2.9726 2.9726 1.9124 1.9124 1.8317 1.2914 1.2914 0.8976 0.8976 0.7543 0.7543 0.6799 0.6041 0.6041 0.5415 0.5415 0.3859 0.2641 0.2641 0.1255 0.3357 0.3102 0.2844 0.2453 0.2521 0.2024 0.1981 0.1848 0.1746 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16441641 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401708.82766126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56345065 PAW double counting = 61973.47483712 -60351.57518932 entropy T*S EENTRO = 0.00565564 eigenvalues EBANDS = -2471.79378442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89264570 eV energy without entropy = -413.89830134 energy(sigma->0) = -413.89453091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15451 total energy-change (2. order) :-0.7906096E+00 (-0.5264881E-02) number of electron 674.0000009 magnetization 0.4453949 augmentation part 200.0820381 magnetization 0.4650552 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.175163 electrons x Angstroem Tr[quadrupol] -14416.587892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction 3.637543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19864E+00 rms(broyden)= 0.19863E+00 rms(prec ) = 0.20838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 20.2145 2.8203 2.8203 2.2323 2.2323 1.4516 1.4516 1.3465 0.9190 0.9190 0.7917 0.7917 0.6800 0.5829 0.5829 0.5674 0.5674 0.4618 0.3703 0.2641 0.2641 0.1255 0.3139 0.2996 0.2669 0.2521 0.2451 0.2024 0.1981 0.1848 0.1746 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28887054 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401683.20289328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61891855 PAW double counting = 62072.85256347 -60451.73264295 entropy T*S EENTRO = 0.00404804 eigenvalues EBANDS = -2496.60774910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68325526 eV energy without entropy = -414.68730329 energy(sigma->0) = -414.68460460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14330 total energy-change (2. order) :-0.2682254E+00 (-0.2507621E-02) number of electron 674.0000010 magnetization 0.0559048 augmentation part 200.1450821 magnetization 0.3314020 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.205347 electrons x Angstroem Tr[quadrupol] -14415.978111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001234 eV added-field ion interaction 4.264350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16270E+00 rms(broyden)= 0.16269E+00 rms(prec ) = 0.16997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 20.9386 2.7449 2.7449 2.3119 2.3119 1.5745 1.5745 1.2762 0.9481 0.9481 0.8214 0.8214 0.6414 0.6414 0.6453 0.5588 0.4947 0.4947 0.4621 0.2641 0.2641 0.1255 0.3421 0.3137 0.2966 0.2526 0.2453 0.2414 0.2024 0.1981 0.1848 0.1746 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91534177 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401659.97386758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17091060 PAW double counting = 62115.62256694 -60495.07915024 entropy T*S EENTRO = 0.00467936 eigenvalues EBANDS = -2519.70759103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95148069 eV energy without entropy = -414.95616005 energy(sigma->0) = -414.95304047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12645 total energy-change (2. order) :-0.2836831E+00 (-0.9967489E-03) number of electron 674.0000010 magnetization 0.2217085 augmentation part 200.1666628 magnetization 0.5765541 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.229472 electrons x Angstroem Tr[quadrupol] -14415.558218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001541 eV added-field ion interaction 4.765348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14541E+00 rms(broyden)= 0.14541E+00 rms(prec ) = 0.15179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 21.3201 2.7010 2.7010 2.4061 2.4061 1.6542 1.6542 1.3152 0.9772 0.9772 0.8488 0.8488 0.6674 0.6674 0.6267 0.6267 0.4958 0.4958 0.5202 0.2641 0.2641 0.3541 0.1255 0.3161 0.2992 0.2652 0.2506 0.2452 0.2024 0.1981 0.1746 0.1849 0.1905 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41603325 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401646.41647500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82522007 PAW double counting = 62135.28075839 -60514.92921845 entropy T*S EENTRO = 0.00392563 eigenvalues EBANDS = -2533.51103717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23516379 eV energy without entropy = -415.23908943 energy(sigma->0) = -415.23647234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12344 total energy-change (2. order) :-0.2619953E+00 (-0.8909505E-03) number of electron 674.0000010 magnetization 1.2070707 augmentation part 200.1789149 magnetization 1.5238514 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.251695 electrons x Angstroem Tr[quadrupol] -14415.075695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001853 eV added-field ion interaction 5.226844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10705E+00 rms(broyden)= 0.10705E+00 rms(prec ) = 0.10991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 21.3210 2.7196 2.7196 2.5072 2.5072 1.6298 1.6298 1.4888 1.0001 1.0001 0.8731 0.8731 0.6931 0.6931 0.6264 0.6113 0.6113 0.5246 0.5246 0.2641 0.2641 0.3774 0.3538 0.1255 0.3119 0.2944 0.2549 0.2451 0.2499 0.2024 0.1981 0.1848 0.1746 0.1661 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87721594 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401632.45614934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52192056 PAW double counting = 62155.12701653 -60534.86416133 entropy T*S EENTRO = 0.00370786 eigenvalues EBANDS = -2547.80233875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49715905 eV energy without entropy = -415.50086691 energy(sigma->0) = -415.49839500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13217 total energy-change (2. order) :-0.1732685E+00 (-0.1736211E-02) number of electron 674.0000010 magnetization 2.0113997 augmentation part 200.1843748 magnetization 2.1398337 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.277114 electrons x Angstroem Tr[quadrupol] -14414.263979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 3.274299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76600E-01 rms(broyden)= 0.76597E-01 rms(prec ) = 0.78684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 21.2183 2.7473 2.7473 2.5518 2.5518 1.9793 1.4925 1.4925 1.0768 1.0768 0.8860 0.8860 0.8107 0.8107 0.6452 0.6276 0.6276 0.5289 0.5289 0.4488 0.2641 0.2641 0.1255 0.3620 0.3184 0.2973 0.2973 0.2547 0.2451 0.2477 0.2024 0.1981 0.1848 0.1746 0.1662 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92427791 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401613.87947749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31918791 PAW double counting = 62178.95697211 -60558.68576596 entropy T*S EENTRO = 0.00131027 eigenvalues EBANDS = -2564.40256178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67042755 eV energy without entropy = -415.67173782 energy(sigma->0) = -415.67086431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) : 0.2399297E-01 (-0.2000861E-02) number of electron 674.0000010 magnetization 2.0028769 augmentation part 200.1876841 magnetization 1.9128592 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.314724 electrons x Angstroem Tr[quadrupol] -14413.715939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002898 eV added-field ion interaction 10.291829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92362E-01 rms(broyden)= 0.92360E-01 rms(prec ) = 0.93889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 21.2588 2.7365 2.7365 2.5573 2.5573 2.5016 1.4520 1.4520 1.0050 1.0050 0.8788 0.8788 0.9564 0.9564 0.6351 0.6351 0.6144 0.5200 0.5200 0.4638 0.4638 0.2641 0.2641 0.3594 0.1255 0.3151 0.3010 0.2832 0.2530 0.2454 0.2446 0.2024 0.1981 0.1848 0.1746 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94115645 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401589.66849605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29954394 PAW double counting = 62187.89800161 -60567.48279943 entropy T*S EENTRO = 0.00078666 eigenvalues EBANDS = -2595.73025725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64643458 eV energy without entropy = -415.64722124 energy(sigma->0) = -415.64669680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.4417147E-01 (-0.1050976E-02) number of electron 674.0000010 magnetization 1.2612234 augmentation part 200.1927741 magnetization 1.0951924 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.339591 electrons x Angstroem Tr[quadrupol] -14413.354589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003374 eV added-field ion interaction 15.157832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84826E-01 rms(broyden)= 0.84825E-01 rms(prec ) = 0.86308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 21.6957 2.7204 2.7204 2.9564 2.6695 2.6695 1.4885 1.4885 1.2707 1.0195 1.0195 0.8690 0.8690 0.7812 0.6850 0.6850 0.6305 0.6305 0.5390 0.5390 0.5167 0.3731 0.2641 0.2641 0.1255 0.3399 0.3132 0.2952 0.2653 0.2530 0.2452 0.2425 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80668322 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401572.28860234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21882325 PAW double counting = 62182.70315823 -60562.14367329 entropy T*S EENTRO = 0.00079688 eigenvalues EBANDS = -2618.08342147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69060605 eV energy without entropy = -415.69140293 energy(sigma->0) = -415.69087168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11902 total energy-change (2. order) :-0.1987946E+00 (-0.9151912E-03) number of electron 674.0000010 magnetization 0.6519924 augmentation part 200.1962308 magnetization 0.5659767 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.338212 electrons x Angstroem Tr[quadrupol] -14412.979805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003346 eV added-field ion interaction 15.096297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51951E-01 rms(broyden)= 0.51949E-01 rms(prec ) = 0.53887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 22.2264 3.5422 2.7428 2.7428 2.4875 2.4875 1.5181 1.5181 1.5280 1.0493 1.0493 0.8700 0.8700 0.7759 0.7347 0.7347 0.6386 0.6386 0.5344 0.5344 0.5200 0.4184 0.2641 0.2641 0.3594 0.1255 0.3248 0.3065 0.2950 0.2582 0.2531 0.2452 0.2413 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.74517620 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401560.79421989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99230681 PAW double counting = 62169.56711938 -60548.88773545 entropy T*S EENTRO = 0.00107695 eigenvalues EBANDS = -2629.60875409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88940063 eV energy without entropy = -415.89047758 energy(sigma->0) = -415.88975962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.1455576E+00 (-0.7752601E-03) number of electron 674.0000010 magnetization 0.5815606 augmentation part 200.2029545 magnetization 0.5771460 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.332318 electrons x Angstroem Tr[quadrupol] -14412.688584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003231 eV added-field ion interaction 14.833209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35937E-01 rms(broyden)= 0.35936E-01 rms(prec ) = 0.38151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 22.3257 4.4502 2.7475 2.7475 2.2216 2.2216 2.1052 1.4749 1.4749 1.0628 1.0628 0.8734 0.8734 0.8422 0.8422 0.7385 0.6211 0.6211 0.5364 0.5364 0.5730 0.5730 0.2641 0.2641 0.3781 0.1255 0.3519 0.3109 0.3058 0.2907 0.2557 0.2513 0.2453 0.2396 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.48220324 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401551.69657612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81724926 PAW double counting = 62165.90934091 -60545.20759440 entropy T*S EENTRO = 0.00131383 eigenvalues EBANDS = -2638.43652438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03495819 eV energy without entropy = -416.03627202 energy(sigma->0) = -416.03539613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.5939139E-01 (-0.4844693E-03) number of electron 674.0000010 magnetization 0.7887953 augmentation part 200.2042737 magnetization 0.7777364 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.332536 electrons x Angstroem Tr[quadrupol] -14412.428034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003235 eV added-field ion interaction 14.842952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33428E-01 rms(broyden)= 0.33428E-01 rms(prec ) = 0.35224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 21.9731 6.2807 2.7228 2.7228 2.4278 2.4278 2.2601 1.4020 1.4020 1.0685 1.0685 1.0134 1.0134 0.8757 0.8757 0.6343 0.6343 0.6695 0.6695 0.5367 0.5367 0.5825 0.4233 0.2641 0.2641 0.1255 0.3667 0.3384 0.3135 0.2994 0.2828 0.2542 0.2491 0.2452 0.2392 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49194284 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401544.13293128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73721208 PAW double counting = 62174.21006546 -60553.55249672 entropy T*S EENTRO = 0.00153665 eigenvalues EBANDS = -2645.94530808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09434958 eV energy without entropy = -416.09588622 energy(sigma->0) = -416.09486179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) :-0.8928741E-01 (-0.1332606E-02) number of electron 674.0000010 magnetization 0.6449435 augmentation part 200.1992609 magnetization 0.5430389 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.325297 electrons x Angstroem Tr[quadrupol] -14411.989242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003096 eV added-field ion interaction 14.519803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39774E-01 rms(broyden)= 0.39773E-01 rms(prec ) = 0.41453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 21.7164 8.0702 2.7208 2.7208 2.5521 2.5521 2.1784 1.4231 1.4231 1.1989 1.1989 1.0050 1.0050 0.8716 0.8716 0.6984 0.6984 0.6339 0.6339 0.5378 0.5378 0.5789 0.5393 0.3962 0.2641 0.2641 0.1255 0.3580 0.3268 0.3101 0.2975 0.2760 0.2537 0.2495 0.2452 0.2392 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.16893259 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401532.89924760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63068801 PAW double counting = 62184.31458042 -60563.67234991 entropy T*S EENTRO = 0.00137214 eigenvalues EBANDS = -2656.82324211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18363698 eV energy without entropy = -416.18500913 energy(sigma->0) = -416.18409436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.7414274E-01 (-0.2972120E-03) number of electron 674.0000010 magnetization 0.3170252 augmentation part 200.1940191 magnetization 0.2137329 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.306763 electrons x Angstroem Tr[quadrupol] -14411.810431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002753 eV added-field ion interaction 12.777277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32335E-01 rms(broyden)= 0.32334E-01 rms(prec ) = 0.35858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 22.1222 8.8002 2.7265 2.7265 2.6339 2.6339 2.2460 1.4408 1.4408 1.2268 1.2268 1.0290 1.0290 0.8701 0.8701 0.6936 0.6936 0.6415 0.6415 0.6017 0.6017 0.5404 0.5404 0.4586 0.2641 0.2641 0.1255 0.3761 0.3564 0.3249 0.3083 0.2982 0.2741 0.2536 0.2453 0.2487 0.2387 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.42674952 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401530.39863672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56270720 PAW double counting = 62176.49217663 -60555.78807830 entropy T*S EENTRO = 0.00141895 eigenvalues EBANDS = -2657.64974648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25777972 eV energy without entropy = -416.25919867 energy(sigma->0) = -416.25825270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.5075461E-01 (-0.1016830E-03) number of electron 674.0000010 magnetization 0.0798257 augmentation part 200.1950291 magnetization 0.0334664 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.294224 electrons x Angstroem Tr[quadrupol] -14411.808992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002533 eV added-field ion interaction 12.254998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18918E-01 rms(broyden)= 0.18917E-01 rms(prec ) = 0.23675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 22.4186 9.4158 2.7281 2.7281 2.6689 2.6689 2.3665 1.4203 1.4203 1.3235 1.3235 1.0437 1.0437 0.8707 0.8707 0.6814 0.6814 0.7211 0.6157 0.6157 0.6384 0.5405 0.5405 0.5543 0.4239 0.2641 0.2641 0.1255 0.3733 0.3502 0.3131 0.3036 0.2975 0.2722 0.2534 0.2453 0.2486 0.2390 0.2024 0.1981 0.1848 0.1746 0.1674 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.90469106 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401530.55302664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51298616 PAW double counting = 62169.60927392 -60548.89732041 entropy T*S EENTRO = 0.00147821 eigenvalues EBANDS = -2656.98224610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30853433 eV energy without entropy = -416.31001253 energy(sigma->0) = -416.30902706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.4119074E-01 (-0.5691704E-04) number of electron 674.0000010 magnetization -0.0968764 augmentation part 200.1949143 magnetization -0.1003704 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.283401 electrons x Angstroem Tr[quadrupol] -14411.787908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002350 eV added-field ion interaction 10.958664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11943E-01 rms(broyden)= 0.11943E-01 rms(prec ) = 0.14985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 22.6312 9.5330 2.7835 2.7835 2.5659 1.9758 1.9758 1.7267 1.3683 1.3683 0.9398 0.9398 0.7679 0.7094 0.7094 0.5995 0.5995 0.5910 0.5170 0.4357 0.4357 0.3900 0.3624 0.1511 0.3257 0.3257 0.1663 0.1675 0.1751 0.1845 0.1976 0.2020 0.3072 0.2921 0.2806 0.2606 0.2391 0.2420 0.2484 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60853962 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401531.28362714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47609201 PAW double counting = 62166.35110088 -60545.65042707 entropy T*S EENTRO = 0.00148379 eigenvalues EBANDS = -2654.94851664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34972506 eV energy without entropy = -416.35120886 energy(sigma->0) = -416.35021966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.4675780E-01 (-0.4436605E-04) number of electron 674.0000010 magnetization 0.0052692 augmentation part 200.1929662 magnetization 0.0325916 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.271211 electrons x Angstroem Tr[quadrupol] -14411.838358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002152 eV added-field ion interaction 10.487267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11437E-01 rms(broyden)= 0.11436E-01 rms(prec ) = 0.12220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 22.4022 10.2791 2.8180 2.8180 2.5820 2.1676 1.9908 1.7323 1.3687 1.3687 0.9349 0.9349 0.9913 0.7007 0.7007 0.6037 0.6037 0.6322 0.5352 0.4410 0.4410 0.4099 0.3918 0.1513 0.3529 0.1666 0.1673 0.1751 0.1845 0.1975 0.2020 0.3179 0.3179 0.3027 0.2968 0.2759 0.2392 0.2420 0.2535 0.2487 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13734093 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401533.16345381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43959033 PAW double counting = 62162.89162920 -60542.20119898 entropy T*S EENTRO = 0.00151315 eigenvalues EBANDS = -2652.59753317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39648286 eV energy without entropy = -416.39799602 energy(sigma->0) = -416.39698725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.2309448E-01 (-0.2453107E-04) number of electron 674.0000010 magnetization 0.0964763 augmentation part 200.1904935 magnetization 0.1004885 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.264136 electrons x Angstroem Tr[quadrupol] -14411.851885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002041 eV added-field ion interaction 10.213693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58892E-02 rms(broyden)= 0.58889E-02 rms(prec ) = 0.74599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 22.1303 11.1074 2.8381 2.8381 2.5785 2.3741 1.8485 1.7107 1.4115 1.4115 1.4639 0.9249 0.9249 0.6886 0.6886 0.7020 0.5883 0.5883 0.5588 0.5253 0.4657 0.4657 0.3925 0.3641 0.1466 0.3365 0.1668 0.1670 0.1751 0.1845 0.1975 0.2020 0.3195 0.3125 0.2948 0.3058 0.2747 0.2535 0.2391 0.2419 0.2487 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86387739 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401534.28218832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42815467 PAW double counting = 62164.23753344 -60543.55459940 entropy T*S EENTRO = 0.00145061 eigenvalues EBANDS = -2651.20943521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41957734 eV energy without entropy = -416.42102796 energy(sigma->0) = -416.42006088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.9675769E-02 (-0.1600656E-04) number of electron 674.0000010 magnetization 0.0695268 augmentation part 200.1893262 magnetization 0.0535953 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.257964 electrons x Angstroem Tr[quadrupol] -14411.828926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001947 eV added-field ion interaction 9.205371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58968E-02 rms(broyden)= 0.58965E-02 rms(prec ) = 0.68874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 22.1005 11.4876 2.8410 2.8410 2.5771 2.2723 2.2723 1.8205 1.5463 1.3599 1.3599 0.9287 0.9287 0.7270 0.7270 0.7674 0.5906 0.5906 0.6252 0.5365 0.4746 0.4746 0.4158 0.3917 0.1492 0.3602 0.1665 0.1673 0.1752 0.1845 0.1975 0.2020 0.3234 0.3234 0.3127 0.3005 0.2949 0.2741 0.2537 0.2391 0.2421 0.2487 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85564984 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401535.17724485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42641637 PAW double counting = 62164.78581201 -60544.10243136 entropy T*S EENTRO = 0.00147368 eigenvalues EBANDS = -2649.31455826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42925311 eV energy without entropy = -416.43072679 energy(sigma->0) = -416.42974434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8011 total energy-change (2. order) :-0.3500019E-02 (-0.3683176E-05) number of electron 674.0000010 magnetization -0.0067308 augmentation part 200.1893276 magnetization -0.0177356 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.255569 electrons x Angstroem Tr[quadrupol] -14411.847028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction 9.119919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38782E-02 rms(broyden)= 0.38780E-02 rms(prec ) = 0.40071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 22.1590 11.5687 2.8758 2.8758 2.6166 2.5057 2.5057 1.8181 1.3201 1.3201 1.4501 0.9257 0.9257 0.8213 0.8213 0.8282 0.5997 0.5997 0.6367 0.5030 0.5030 0.5342 0.4405 0.1287 0.4074 0.3632 0.3632 0.1663 0.1674 0.1751 0.1845 0.2019 0.1977 0.3273 0.3127 0.3012 0.3012 0.2842 0.2739 0.2536 0.2390 0.2423 0.2487 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.77023350 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401535.81034421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42589814 PAW double counting = 62164.08076966 -60543.39716984 entropy T*S EENTRO = 0.00147856 eigenvalues EBANDS = -2648.59924842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43275313 eV energy without entropy = -416.43423169 energy(sigma->0) = -416.43324598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7227 total energy-change (2. order) :-0.2154601E-02 (-0.2717641E-05) number of electron 674.0000010 magnetization -0.0168963 augmentation part 200.1895193 magnetization -0.0130890 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.252241 electrons x Angstroem Tr[quadrupol] -14411.833446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001861 eV added-field ion interaction 8.248545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22956E-02 rms(broyden)= 0.22952E-02 rms(prec ) = 0.24719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 13.5905 10.8605 2.8676 2.2017 2.2017 2.2626 2.2626 1.3777 1.3777 1.2111 0.8565 0.8565 0.7057 0.7057 0.6701 0.6701 0.5651 0.5651 0.5908 0.5202 0.1184 0.3893 0.3813 0.3813 0.3507 0.1663 0.1674 0.1749 0.1846 0.1984 0.3296 0.3239 0.2962 0.2954 0.2739 0.2349 0.2530 0.2508 0.2432 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.89890901 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401536.59274989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42605706 PAW double counting = 62162.59682747 -60541.91198778 entropy T*S EENTRO = 0.00147847 eigenvalues EBANDS = -2646.94907155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43490773 eV energy without entropy = -416.43638621 energy(sigma->0) = -416.43540056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) :-0.5045903E-03 (-0.1357641E-05) number of electron 674.0000010 magnetization -0.0154254 augmentation part 200.1897034 magnetization -0.0095043 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.250277 electrons x Angstroem Tr[quadrupol] -14411.841804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001833 eV added-field ion interaction 8.184348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24149E-02 rms(broyden)= 0.24146E-02 rms(prec ) = 0.26013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 13.6177 11.0509 2.9760 2.2229 2.2229 2.3149 2.3149 1.4644 1.4644 1.2380 0.8056 0.8056 0.7805 0.7805 0.6947 0.6947 0.5965 0.5965 0.5834 0.5165 0.1186 0.4235 0.3760 0.3695 0.3695 0.3421 0.1662 0.1674 0.1749 0.1846 0.1985 0.3265 0.3062 0.2969 0.2309 0.2813 0.2730 0.2413 0.2532 0.2503 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83474093 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401536.99140967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42822990 PAW double counting = 62161.75021150 -60541.05815388 entropy T*S EENTRO = 0.00150292 eigenvalues EBANDS = -2646.49616349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43541232 eV energy without entropy = -416.43691524 energy(sigma->0) = -416.43591330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6729 total energy-change (2. order) :-0.8754695E-03 (-0.1000201E-05) number of electron 674.0000010 magnetization -0.0124884 augmentation part 200.1894474 magnetization -0.0065518 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.247934 electrons x Angstroem Tr[quadrupol] -14411.812997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction 7.367963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17935E-02 rms(broyden)= 0.17931E-02 rms(prec ) = 0.21123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 13.9326 11.0130 3.1212 2.1956 2.1956 2.3745 2.3745 1.6143 1.6143 1.2610 0.9310 0.9310 0.8009 0.8009 0.6176 0.6176 0.6254 0.6254 0.5387 0.5387 0.5215 0.1173 0.4031 0.3869 0.3778 0.3571 0.1663 0.1674 0.1748 0.1845 0.1983 0.2216 0.3288 0.3236 0.2968 0.2968 0.2745 0.2591 0.2414 0.2459 0.2528 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01839009 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401537.40450271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42882579 PAW double counting = 62161.89531282 -60541.20459818 entropy T*S EENTRO = 0.00151382 eigenvalues EBANDS = -2645.26685890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43628779 eV energy without entropy = -416.43780161 energy(sigma->0) = -416.43679240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6455 total energy-change (2. order) :-0.5352877E-03 (-0.4992934E-06) number of electron 674.0000010 magnetization -0.0129056 augmentation part 200.1892825 magnetization -0.0075407 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.246901 electrons x Angstroem Tr[quadrupol] -14411.777743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001783 eV added-field ion interaction 6.600607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12063E-02 rms(broyden)= 0.12058E-02 rms(prec ) = 0.14329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 13.9948 11.0534 3.3342 2.1930 2.1930 2.4124 2.4124 1.6217 1.6217 1.2601 1.0201 1.0201 0.8138 0.8138 0.7438 0.6151 0.6151 0.6161 0.6161 0.5789 0.5080 0.1184 0.4274 0.3929 0.3758 0.3629 0.1662 0.1674 0.1749 0.1845 0.1983 0.2133 0.3300 0.3347 0.3044 0.3038 0.2860 0.2745 0.2407 0.2563 0.2507 0.2507 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25104859 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401537.57321619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42906204 PAW double counting = 62161.96763842 -60541.27704845 entropy T*S EENTRO = 0.00150287 eigenvalues EBANDS = -2644.33143983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43682308 eV energy without entropy = -416.43832594 energy(sigma->0) = -416.43732403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5154 total energy-change (2. order) :-0.4379238E-03 (-0.3413391E-06) number of electron 674.0000010 magnetization -0.0093294 augmentation part 200.1890918 magnetization -0.0045516 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.246081 electrons x Angstroem Tr[quadrupol] -14411.705754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001772 eV added-field ion interaction 5.110270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75158E-03 rms(broyden)= 0.75085E-03 rms(prec ) = 0.81058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 13.9966 11.1348 3.4891 2.2000 2.2000 2.4737 2.3985 1.5182 1.5182 1.3987 1.1192 1.0605 1.0605 0.8046 0.8046 0.5980 0.5980 0.6389 0.6389 0.5745 0.5745 0.5124 0.1144 0.4021 0.3984 0.3767 0.3623 0.1662 0.1674 0.1749 0.1844 0.2049 0.1987 0.3331 0.3228 0.3062 0.2988 0.2820 0.2746 0.2524 0.2524 0.2498 0.2456 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76072421 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401537.77383497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42954454 PAW double counting = 62161.99793811 -60541.30728103 entropy T*S EENTRO = 0.00150574 eigenvalues EBANDS = -2642.64148707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43726100 eV energy without entropy = -416.43876674 energy(sigma->0) = -416.43776292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5067 total energy-change (2. order) :-0.2097648E-03 (-0.2452058E-06) number of electron 674.0000010 magnetization -0.0022779 augmentation part 200.1889919 magnetization 0.0013592 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.244803 electrons x Angstroem Tr[quadrupol] -14412.148895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction 13.848548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85654E-03 rms(broyden)= 0.85590E-03 rms(prec ) = 0.11545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 12.7166 6.1410 3.7502 2.1778 2.1778 2.3285 2.3285 1.7414 1.2686 1.2686 1.2422 0.9625 0.9625 0.6102 0.6102 0.5953 0.5953 0.4909 0.4909 0.4808 0.4808 0.1002 0.4261 0.3731 0.3640 0.1661 0.1674 0.1746 0.1844 0.2128 0.3292 0.3088 0.3081 0.2807 0.2771 0.2670 0.2403 0.2505 0.2448 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49902059 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401537.88608642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42982438 PAW double counting = 62162.03866299 -60541.34771153 entropy T*S EENTRO = 0.00150493 eigenvalues EBANDS = -2651.26831519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43747077 eV energy without entropy = -416.43897570 energy(sigma->0) = -416.43797241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5277 total energy-change (2. order) :-0.7938241E-04 (-0.2277173E-06) number of electron 674.0000010 magnetization -0.0093876 augmentation part 200.1890174 magnetization -0.0072601 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.243625 electrons x Angstroem Tr[quadrupol] -14412.333254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001736 eV added-field ion interaction 17.416317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82060E-03 rms(broyden)= 0.81994E-03 rms(prec ) = 0.11376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 12.7557 6.0057 3.9754 2.2533 2.2533 2.3272 2.3272 1.8552 1.2661 1.0809 1.0809 1.1367 1.1367 0.6133 0.6133 0.6177 0.6177 0.5260 0.5260 0.5336 0.4942 0.4662 0.1017 0.3727 0.3727 0.1674 0.1662 0.1747 0.1844 0.3319 0.2042 0.3090 0.3080 0.2909 0.2771 0.2693 0.2653 0.2403 0.2403 0.2503 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.06680621 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401537.99416081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43019654 PAW double counting = 62162.13630067 -60541.44557378 entropy T*S EENTRO = 0.00150879 eigenvalues EBANDS = -2654.72825726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43755015 eV energy without entropy = -416.43905894 energy(sigma->0) = -416.43805308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3215 total energy-change (2. order) :-0.1232643E-03 (-0.6551281E-07) number of electron 674.0000010 magnetization -0.0134394 augmentation part 200.1890637 magnetization -0.0099449 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.243286 electrons x Angstroem Tr[quadrupol] -14412.407859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction 18.843834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53464E-03 rms(broyden)= 0.53362E-03 rms(prec ) = 0.60968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 12.7291 5.7201 4.0391 2.4927 2.4927 2.3314 2.3314 1.9613 1.3199 1.1292 1.1292 1.0613 1.0613 0.6969 0.6969 0.7511 0.6241 0.5088 0.5088 0.5203 0.5203 0.0841 0.4596 0.4184 0.3684 0.3684 0.1662 0.1673 0.1743 0.1844 0.1995 0.3338 0.3096 0.3064 0.2777 0.2777 0.2693 0.2611 0.2405 0.2408 0.2504 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.49432791 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401538.05613573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43030647 PAW double counting = 62162.05834088 -60541.36778190 entropy T*S EENTRO = 0.00150810 eigenvalues EBANDS = -2656.09386862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43767341 eV energy without entropy = -416.43918151 energy(sigma->0) = -416.43817611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4484 total energy-change (2. order) :-0.9683202E-04 (-0.1078275E-06) number of electron 674.0000010 magnetization -0.0128443 augmentation part 200.1891698 magnetization -0.0087203 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.243575 electrons x Angstroem Tr[quadrupol] -14412.408065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001736 eV added-field ion interaction 18.866173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10499E-02 rms(broyden)= 0.10494E-02 rms(prec ) = 0.13318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 12.7310 5.7486 4.0349 2.5052 2.5052 2.3405 2.3405 1.9642 1.3165 1.1364 1.1364 1.0356 1.0356 0.8294 0.7115 0.7115 0.6641 0.0211 0.5766 0.5766 0.5082 0.5082 0.4602 0.4406 0.3690 0.3690 0.1747 0.1663 0.1672 0.1843 0.1942 0.3380 0.3241 0.3083 0.3036 0.2768 0.2768 0.2692 0.2346 0.2584 0.2504 0.2404 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.51666278 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401538.09507553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43034828 PAW double counting = 62161.99479938 -60541.30436300 entropy T*S EENTRO = 0.00151270 eigenvalues EBANDS = -2656.07728435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43777025 eV energy without entropy = -416.43928295 energy(sigma->0) = -416.43827448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7018447E-05 (-0.7017775E-08) number of electron 674.0000010 magnetization -0.0128443 augmentation part 200.1891698 magnetization -0.0087203 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.243614 electrons x Angstroem Tr[quadrupol] -14412.406741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001736 eV added-field ion interaction 18.869243 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.51973173 Ewald energy TEWEN = 351727.14499617 -Hartree energ DENC = -401538.08711838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43029843 PAW double counting = 62162.00198132 -60541.31154091 entropy T*S EENTRO = 0.00150993 eigenvalues EBANDS = -2656.08826886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43777727 eV energy without entropy = -416.43928719 energy(sigma->0) = -416.43828057 -------------------------------------------------------------------------------------------------------- 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 -74.0510 2 -74.0493 3 -74.0529 4 -74.0471 5 -74.0472 6 -74.0322 7 -74.0490 8 -74.0458 9 -74.0378 10 -74.0465 11 -74.0505 12 -74.0493 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1.00000 261 -1.9165 1.00000 262 -1.8931 1.00000 263 -1.8914 1.00000 264 -1.8894 1.00000 265 -1.8873 1.00000 266 -1.8860 1.00000 267 -1.8739 1.00000 268 -1.7377 1.00000 269 -1.7268 1.00000 270 -1.7253 1.00000 271 -1.7141 1.00000 272 -1.7017 1.00000 273 -1.6997 1.00000 274 -1.6817 1.00000 275 -1.6613 1.00000 276 -1.6457 1.00000 277 -1.6435 1.00000 278 -1.6407 1.00000 279 -1.6162 1.00000 280 -1.5982 1.00000 281 -1.5940 1.00000 282 -1.5895 1.00000 283 -1.5884 1.00000 284 -1.5803 1.00000 285 -1.5775 1.00000 286 -1.5707 1.00000 287 -1.4531 1.00000 288 -1.4458 1.00000 289 -1.4365 1.00000 290 -1.4342 1.00000 291 -1.4307 1.00000 292 -1.4291 1.00000 293 -1.4089 1.00000 294 -1.3318 1.00000 295 -1.3229 1.00000 296 -1.3190 1.00000 297 -1.2160 1.00000 298 -1.1457 1.00000 299 -1.1374 1.00000 300 -1.0928 1.00000 301 -0.9327 1.00000 302 -0.9246 1.00000 303 -0.9121 1.00000 304 -0.9070 1.00000 305 -0.9057 1.00000 306 -0.9017 1.00000 307 -0.8541 1.00000 308 -0.8517 1.00000 309 -0.7811 1.00000 310 -0.7203 1.00000 311 -0.7087 1.00000 312 -0.7052 1.00000 313 -0.6998 1.00000 314 -0.6975 1.00000 315 -0.6432 1.00000 316 -0.5991 1.00000 317 -0.5951 1.00000 318 -0.5386 1.00001 319 -0.5080 1.00039 320 -0.5023 1.00068 321 -0.5005 1.00081 322 -0.4000 0.90523 323 -0.3907 0.79809 324 -0.3447 0.11013 325 -0.3419 0.08271 326 -0.3325 0.01483 327 -0.3302 0.00336 328 -0.3288 -0.00285 329 -0.3276 -0.00777 330 -0.3253 -0.01569 331 -0.3231 -0.02175 332 -0.3222 -0.02388 333 -0.3212 -0.02592 334 -0.3181 -0.03092 335 -0.3042 -0.03347 336 -0.2814 -0.01430 337 -0.2794 -0.01283 338 -0.2764 -0.01080 339 -0.1305 -0.00000 340 -0.1129 -0.00000 341 -0.1070 -0.00000 342 -0.1030 -0.00000 343 -0.0977 -0.00000 344 -0.0959 -0.00000 345 -0.0948 -0.00000 346 -0.0938 -0.00000 347 -0.0776 -0.00000 348 -0.0761 -0.00000 349 -0.0717 -0.00000 350 -0.0677 -0.00000 351 -0.0669 -0.00000 352 -0.0641 -0.00000 353 0.0541 -0.00000 354 0.1993 -0.00000 355 0.2014 -0.00000 356 0.2055 -0.00000 357 0.2262 -0.00000 358 0.2272 -0.00000 359 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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 !!! | | | | 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) -37.71208 E6 (eV) : -19.9329 E8 (eV) : -17.7791 % 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 387307.62443386477.27946************ -341.68541 207.52134 180.48255 Hartree397438.90580396756.55466************ -172.02557 130.91478 190.61902 E(xc) -2991.52730 -2992.15902 -3010.81545 -0.59707 0.27333 -0.08068 Local ************************802536.35557 483.67493 -326.68869 -376.33777 n-local 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-.649E+01 -.243E-03 -.562E-03 -.703E-02 ----------------------------------------------------------------------------------------------- -.382E+02 0.551E+01 0.191E+02 -.284E-13 0.114E-12 -.227E-12 0.382E+02 -.551E+01 -.206E+02 -.205E-02 -.127E-02 0.151E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05419 6.38714 0.01242 -0.006929 0.008127 -0.138002 9.66845 8.78703 0.01213 -0.000758 -0.005990 -0.145550 8.28284 6.38701 0.01261 0.003893 0.006570 -0.132763 6.89687 8.78754 0.01132 -0.000798 0.005239 -0.159166 12.43994 3.98618 0.01261 -0.003267 -0.004588 -0.125757 11.05401 1.58596 0.01138 -0.005508 0.000958 -0.153718 9.66853 3.98635 0.01153 0.000138 -0.001802 -0.155596 2.73884 1.58605 0.01247 -0.005972 0.005845 -0.128519 15.21187 8.78787 0.01202 -0.002678 0.011413 -0.144581 13.82591 6.38734 0.01251 -0.005474 0.008998 -0.131113 12.44017 8.78731 0.01171 -0.002352 0.002184 -0.151422 5.51094 6.38718 0.01272 0.000951 0.007101 -0.125938 8.28310 1.58572 0.01166 0.006516 -0.004584 -0.150962 6.89714 3.98638 0.01273 0.003985 -0.000416 -0.125708 5.51117 1.58583 0.01261 0.002138 -0.003324 -0.128566 4.12502 3.98645 0.01195 -0.003342 0.000682 -0.142501 12.44000 7.18603 2.28900 -0.002808 -0.018438 0.091396 11.05481 4.78655 2.28847 0.011439 -0.005209 0.080809 9.66852 7.18655 2.29029 0.000173 -0.008042 0.121289 13.82790 4.78556 2.29219 0.029341 -0.022939 0.153065 11.05370 9.58693 2.28878 -0.011318 -0.005791 0.089303 4.12482 2.38771 2.29160 -0.001748 0.027857 0.150784 8.28328 9.58732 2.28817 0.011686 0.004329 0.070950 12.44318 2.38759 2.29158 0.064544 0.030337 0.149760 8.28243 4.78699 2.28884 -0.003517 0.001790 0.088694 6.89696 7.18672 2.28902 0.004691 -0.006749 0.097576 5.50940 4.78577 2.29177 -0.023470 -0.016812 0.135166 15.21203 7.18455 2.28961 0.000433 -0.042575 0.095626 9.66915 2.38541 2.28853 0.011782 -0.009553 0.088940 13.82638 9.58745 2.28885 0.003890 0.001911 0.089169 6.89470 2.38692 2.28982 -0.039866 0.014995 0.103222 16.59798 9.58719 2.28838 0.006595 0.001208 0.079450 5.50443 3.18314 4.55468 -0.003790 -0.001351 0.029696 4.12761 5.57756 4.55759 -0.004262 0.032748 -0.029141 2.75156 3.18646 4.56613 0.054774 0.016496 0.133303 12.43973 5.58053 4.54235 -0.004311 -0.005317 0.052462 6.90148 0.78181 4.53864 -0.002587 0.006110 0.061664 11.05696 7.98106 4.54153 0.002686 0.007085 0.046873 4.12553 0.77739 4.54122 0.001245 -0.000820 0.056938 13.82936 7.98263 4.53717 0.003924 0.009742 0.042858 9.66898 5.57813 4.54410 -0.001658 -0.005490 0.057811 8.28701 3.17694 4.53454 -0.004058 -0.008190 0.049687 6.89895 5.58385 4.54401 0.014507 -0.009592 0.027534 11.05724 3.17831 4.53863 0.002924 0.002418 0.055226 8.28230 7.98117 4.54228 -0.005379 0.006173 0.046580 1.35206 0.78191 4.53721 0.006927 0.002001 0.058049 5.50924 7.98323 4.53847 -0.000941 0.020614 0.021723 9.67027 0.78092 4.54544 -0.001401 0.001332 0.050552 6.92192 3.96792 6.81681 -0.031837 0.016161 -0.153637 5.51905 1.55332 6.83608 -0.007900 0.032941 0.021364 4.12309 3.96933 6.88846 0.018839 0.136153 -0.014528 8.28805 1.56986 6.85401 0.004786 0.008760 -0.000279 5.52306 6.39453 6.83601 0.061750 0.056248 -0.138387 15.21185 8.77907 6.84366 0.016048 -0.010460 0.004399 13.81321 6.38801 6.83480 0.002200 0.021156 -0.063107 12.44243 8.77323 6.84340 0.002991 0.006502 -0.015860 2.73356 1.55529 6.83812 0.010878 0.014808 0.026291 12.42439 3.97423 6.84076 0.008823 0.004712 0.009951 11.05563 1.57225 6.84601 -0.007725 0.002595 -0.016593 9.67571 3.97252 6.85061 -0.002262 0.009575 -0.016024 9.67091 8.76843 6.84446 -0.006948 -0.001245 -0.016335 8.29231 6.37551 6.85787 -0.027436 -0.011040 0.051827 6.90077 8.77498 6.84232 -0.010206 -0.017669 -0.009638 11.05327 6.37477 6.84697 -0.012519 -0.002480 -0.018323 7.55503 3.47201 9.50190 -0.378563 1.583506 -0.085989 7.52342 5.10479 9.19249 0.222874 -0.311774 -0.050769 5.34808 4.39150 9.40318 0.203831 -0.247441 -0.200042 4.18487 5.37284 9.34626 -0.525062 0.914356 0.006723 7.10929 4.36560 9.73119 -0.718029 -1.307331 -2.808716 4.40231 4.46348 9.13218 -0.025807 -0.984110 0.268709 8.70348 4.23536 11.44488 -1.696777 1.223342 1.516959 6.45375 5.49234 11.95951 -1.185521 3.992672 0.642545 7.21265 4.35955 11.68251 3.982582 -5.186631 0.852300 ----------------------------------------------------------------------------------- total drift: 0.000662 0.000126 0.007838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1498532393 eV energy without entropy= -454.1513631667 energy(sigma->0) = -454.15035655 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.795 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.795 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.203 7.795 8 0.376 0.216 7.203 7.795 9 0.376 0.216 7.205 7.796 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.203 7.796 12 0.376 0.216 7.203 7.795 13 0.376 0.216 7.205 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.216 7.203 7.796 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.841 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.199 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.200 7.841 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.200 7.842 29 0.367 0.276 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.201 7.842 32 0.367 0.276 7.197 7.840 33 0.365 0.274 7.196 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.190 7.830 36 0.366 0.273 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 0.273 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 7.197 7.837 47 0.366 0.274 7.198 7.838 48 0.366 0.273 7.199 7.838 49 0.376 0.221 7.218 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 0.213 7.218 7.805 54 0.376 0.215 7.202 7.792 55 0.376 0.214 7.211 7.801 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 7.795 61 0.376 0.215 7.200 7.792 62 0.378 0.218 7.205 7.800 63 0.376 0.216 7.199 7.791 64 0.376 0.215 7.200 7.792 65 1.082 0.549 0.313 1.944 66 1.106 0.599 0.327 2.033 67 1.159 0.688 0.348 2.195 68 1.194 0.655 0.369 2.218 69 0.149 0.641 0.000 0.790 70 0.147 0.642 0.000 0.789 71 0.155 0.620 0.000 0.775 72 0.154 0.634 0.000 0.788 73 0.522 0.688 0.125 1.334 -------------------------------------------------- tot 29.38 21.41 462.34 513.13 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 -0.01 -0.01 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): 6110.359 User time (sec): 4918.095 System time (sec): 1192.264 Elapsed time (sec): 6114.869 Maximum memory used (kb): 220004. Average memory used (kb): N/A Minor page faults: 581079 Major page faults: 9 Voluntary context switches: 3148