vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 02:15:46 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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.79 20 2.80 6 0.915 0.166 1.000- 7 2.77 13 2.77 5 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.80 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.80 11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.80 10 2.80 21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.80 8 2.80 15 2.80 23 0.249 0.999 0.079- 45 2.76 46 2.77 21 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.79 4 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.80 6 2.81 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.77 7 2.79 14 2.79 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.77 33 2.78 16 2.79 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.749 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 24 2.78 31 2.78 6 2.79 7 2.79 13 2.79 30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77 28 2.77 13 2.79 9 2.79 11 2.79 31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 23 2.76 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 32 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 50 2.80 49 2.80 35 2.80 53 2.81 34 2.84 33 2.84 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.665 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.499 0.360 0.323- 69 0.98 66 1.56 67 2.41 49 2.73 66 0.412 0.520 0.316- 69 0.99 65 1.56 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71 68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67 69 0.407 0.441 0.330- 65 0.98 66 0.99 70 0.163 0.444 0.316- 68 0.98 67 1.00 71 0.552 0.456 0.404- 72 0.295 0.587 0.421- 73 0.421 0.455 0.412- 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665059110 0.665754370 0.999841440 0.415211710 0.915606210 0.999779520 0.415197290 0.665787130 0.999808220 0.165100300 0.915799290 0.999670360 0.915188080 0.415654060 0.000038700 0.915108510 0.165772190 0.999812960 0.665251450 0.415622470 0.999746050 0.165153640 0.165802460 0.000085000 0.914983610 0.915847010 0.999675060 0.915035610 0.665713880 0.999885290 0.665143740 0.915666500 0.999739960 0.165063540 0.665776040 0.999782270 0.665301880 0.165566120 0.999783920 0.415213560 0.415584360 0.999779970 0.415163780 0.165588780 0.999994340 0.165098840 0.415598490 0.000022010 0.748624970 0.748782530 0.078542890 0.748718960 0.498961640 0.078563980 0.498685560 0.748879500 0.078623080 0.998970120 0.498736470 0.078949040 0.498550160 0.998849500 0.078568910 0.248502210 0.249304440 0.079079180 0.248744720 0.999063350 0.078500670 0.999166960 0.249381340 0.078914760 0.498694590 0.498877720 0.078350400 0.248598000 0.749069850 0.078344310 0.248518620 0.498828380 0.078586780 0.998656690 0.748684940 0.078408140 0.748817550 0.248930210 0.078528670 0.748507650 0.999093860 0.078500040 0.498169720 0.249062040 0.078554720 0.998517480 0.999362410 0.078372000 0.331004310 0.332342660 0.156722230 0.082390280 0.581687130 0.156683760 0.083084630 0.332801380 0.157688220 0.832053860 0.581886540 0.156374200 0.582252730 0.082172790 0.156161690 0.582445300 0.831917730 0.156220160 0.332266540 0.081576230 0.156409450 0.832305050 0.832332370 0.155933770 0.582554570 0.581471400 0.156223510 0.582934110 0.331249680 0.155730240 0.332280330 0.582637910 0.155723960 0.832974130 0.331568030 0.156152730 0.331923310 0.832276560 0.156082520 0.082074520 0.082491310 0.156182550 0.081485010 0.832957870 0.155644140 0.832333510 0.082145550 0.156317700 0.416864950 0.414754670 0.233321170 0.417069070 0.162852690 0.235301410 0.164096070 0.415246220 0.237631550 0.666290720 0.164388990 0.235685750 0.165386820 0.667649850 0.234392940 0.915592590 0.915375810 0.235399650 0.913520020 0.666970250 0.235118400 0.665862240 0.914838870 0.235441580 0.166026770 0.163055780 0.235704130 0.913724960 0.415120330 0.235688820 0.915783720 0.164728910 0.235599070 0.666389990 0.414760700 0.235373520 0.416101920 0.914373520 0.235529390 0.416288070 0.665489250 0.235490090 0.165898060 0.915021510 0.235294280 0.665407500 0.665070020 0.235591650 0.498726930 0.359585730 0.323137180 0.411618420 0.520158540 0.315698200 0.251824430 0.444579050 0.321861840 0.088494940 0.541016450 0.319538670 0.406983900 0.441052820 0.329766460 0.163314920 0.443768740 0.316132930 0.551756090 0.455813930 0.404402270 0.294866310 0.586688230 0.421435050 0.421193990 0.455435880 0.412161970 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66505911 0.66575437 0.99984144 0.41521171 0.91560621 0.99977952 0.41519729 0.66578713 0.99980822 0.16510030 0.91579929 0.99967036 0.91518808 0.41565406 0.00003870 0.91510851 0.16577219 0.99981296 0.66525145 0.41562247 0.99974605 0.16515364 0.16580246 0.00008500 0.91498361 0.91584701 0.99967506 0.91503561 0.66571388 0.99988529 0.66514374 0.91566650 0.99973996 0.16506354 0.66577604 0.99978227 0.66530188 0.16556612 0.99978392 0.41521356 0.41558436 0.99977997 0.41516378 0.16558878 0.99999434 0.16509884 0.41559849 0.00002201 0.74862497 0.74878253 0.07854289 0.74871896 0.49896164 0.07856398 0.49868556 0.74887950 0.07862308 0.99897012 0.49873647 0.07894904 0.49855016 0.99884950 0.07856891 0.24850221 0.24930444 0.07907918 0.24874472 0.99906335 0.07850067 0.99916696 0.24938134 0.07891476 0.49869459 0.49887772 0.07835040 0.24859800 0.74906985 0.07834431 0.24851862 0.49882838 0.07858678 0.99865669 0.74868494 0.07840814 0.74881755 0.24893021 0.07852867 0.74850765 0.99909386 0.07850004 0.49816972 0.24906204 0.07855472 0.99851748 0.99936241 0.07837200 0.33100431 0.33234266 0.15672223 0.08239028 0.58168713 0.15668376 0.08308463 0.33280138 0.15768822 0.83205386 0.58188654 0.15637420 0.58225273 0.08217279 0.15616169 0.58244530 0.83191773 0.15622016 0.33226654 0.08157623 0.15640945 0.83230505 0.83233237 0.15593377 0.58255457 0.58147140 0.15622351 0.58293411 0.33124968 0.15573024 0.33228033 0.58263791 0.15572396 0.83297413 0.33156803 0.15615273 0.33192331 0.83227656 0.15608252 0.08207452 0.08249131 0.15618255 0.08148501 0.83295787 0.15564414 0.83233351 0.08214555 0.15631770 0.41686495 0.41475467 0.23332117 0.41706907 0.16285269 0.23530141 0.16409607 0.41524622 0.23763155 0.66629072 0.16438899 0.23568575 0.16538682 0.66764985 0.23439294 0.91559259 0.91537581 0.23539965 0.91352002 0.66697025 0.23511840 0.66586224 0.91483887 0.23544158 0.16602677 0.16305578 0.23570413 0.91372496 0.41512033 0.23568882 0.91578372 0.16472891 0.23559907 0.66638999 0.41476070 0.23537352 0.41610192 0.91437352 0.23552939 0.41628807 0.66548925 0.23549009 0.16589806 0.91502151 0.23529428 0.66540750 0.66507002 0.23559165 0.49872693 0.35958573 0.32313718 0.41161842 0.52015854 0.31569820 0.25182443 0.44457905 0.32186184 0.08849494 0.54101645 0.31953867 0.40698390 0.44105282 0.32976646 0.16331492 0.44376874 0.31613293 0.55175609 0.45581393 0.40440227 0.29486631 0.58668823 0.42143505 0.42119399 0.45543588 0.41216197 position of ions in cartesian coordinates (Angst): 11.06401969 6.39226517 29.04780381 9.67902774 8.79122684 29.04600488 8.29400833 6.39257972 29.04683869 6.90713792 8.79308070 29.04283352 12.45075600 3.99091781 0.00112433 11.06466620 1.59166780 29.04697640 9.67955850 3.99061449 29.04503250 2.75015948 1.59195844 0.00246945 15.22128359 8.79353889 29.04297007 13.83525965 6.39187640 29.04907776 12.45033333 8.79180572 29.04485557 5.52073902 6.39247324 29.04608478 8.29394278 1.58968922 29.04613272 6.90720220 3.99024858 29.04601796 5.52081234 1.58990679 29.05224592 4.13428369 3.99038425 0.00063944 12.45076845 7.18946311 2.28186027 11.06694093 4.79079861 2.28247299 9.68025280 7.19039418 2.28418998 13.84020225 4.78863664 2.29365991 11.06444779 9.59049036 2.28261621 4.13712577 2.39370579 2.29744079 8.29606537 9.59254365 2.28063368 12.46009694 2.39444415 2.29266399 8.29448058 4.78999285 2.27626797 6.90861227 7.19222183 2.27609104 5.52053115 4.78951911 2.28313538 15.22230409 7.18852610 2.27794546 9.68199730 2.39011260 2.28144715 13.83705604 9.59283659 2.28061538 6.90382071 2.39137837 2.28220396 16.61037867 9.59541509 2.27689550 5.51213649 3.19100032 4.55315854 4.13800621 5.58509046 4.55204089 2.76601873 3.19540474 4.58122288 12.45055664 5.58700510 4.54304743 6.91089843 0.78898508 4.53687350 11.06920691 7.98768881 4.53857219 4.13601958 0.78325718 4.54407153 13.84167546 7.99166999 4.53025188 9.68208170 5.58301912 4.53866952 8.29919807 3.18050604 4.52433884 6.91378277 5.59421941 4.52415639 11.07313148 3.18356268 4.53661319 8.29368386 7.99113413 4.53457342 1.36723842 0.79204336 4.53747953 5.52087632 7.99767575 4.52183743 9.68336798 0.78872353 4.54140597 6.92091165 3.98228228 6.77854238 5.52676872 1.56363612 6.83607312 4.12121328 3.98700192 6.90376931 8.29838059 1.57838696 6.84723913 5.53471057 6.41046469 6.80967988 15.22542322 8.78901464 6.83892723 13.82542108 6.40393949 6.83075624 12.45371135 8.78385920 6.84014540 2.74461371 1.56558609 6.84777311 12.43157583 3.98579318 6.84732832 11.06636881 1.58165071 6.84472086 9.68740420 3.98234018 6.83816809 9.68206405 8.77939112 6.84269649 8.30445041 6.38971961 6.84155473 6.91167102 8.78561282 6.83586598 11.06408859 6.38569436 6.84450529 7.52268097 3.45257567 9.38791396 7.44704497 4.99432143 9.17179366 5.25645390 4.26864217 9.35086225 3.98023209 5.19458942 9.28336857 6.95714392 4.23478494 9.58051052 4.27066591 4.26086195 9.18442361 8.64404616 4.37651428 11.74886070 6.52143002 5.63310871 12.24370401 7.19442153 4.37288442 11.97429869 -------------------------------------------------------------------------------------------------------- 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 4717 (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 : 9008 total energy-change (2. order) : 0.4215668E+04 (-0.2538224E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.363577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64121602 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400491.23711929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55299878 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00005144 eigenvalues EBANDS = 2460.60546200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.66849541 eV energy without entropy = 4215.66844397 energy(sigma->0) = 4215.66847827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321854E+04 (-0.3924116E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.363577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64121602 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400491.23711929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55299878 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00437280 eigenvalues EBANDS = -1861.25289147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.18553669 eV energy without entropy = -106.18990949 energy(sigma->0) = -106.18699429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3209639E+03 (-0.3002511E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.363577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64121602 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400491.23711929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55299878 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01370351 eigenvalues EBANDS = -2182.22607353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14938805 eV energy without entropy = -427.16309156 energy(sigma->0) = -427.15395589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8507411E+01 (-0.8403513E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.363577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64121602 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400491.23711929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55299878 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01462612 eigenvalues EBANDS = -2190.73440699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.65679890 eV energy without entropy = -435.67142502 energy(sigma->0) = -435.66167427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2911741E+00 (-0.2904431E+00) number of electron 674.0000006 magnetization 69.8775590 augmentation part 188.3476785 magnetization 53.6260773 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.363577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99514E+01 rms(broyden)= 0.99510E+01 rms(prec ) = 0.10026E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64121602 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400491.23711929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55299878 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01451820 eigenvalues EBANDS = -2191.02547317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94797300 eV energy without entropy = -435.96249120 energy(sigma->0) = -435.95281240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4661436E+02 (-0.1081611E+02) number of electron 674.0000007 magnetization 67.2248327 augmentation part 199.6498398 magnetization 50.7518638 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.865235 electrons x Angstroem Tr[quadrupol] -14387.483786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021902 eV added-field ion interaction 43.827911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73150E+01 rms(broyden)= 0.73142E+01 rms(prec ) = 0.78630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.45821178 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399630.42218700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25721153 PAW double counting = 52073.24708974 -50365.23247173 entropy T*S EENTRO = 0.01022180 eigenvalues EBANDS = -2963.90564895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.33361007 eV energy without entropy = -389.34383187 energy(sigma->0) = -389.33701734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.4238645E+03 (-0.4434654E+02) number of electron 674.0000006 magnetization 65.7384709 augmentation part 181.0539929 magnetization 46.0803795 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.822372 electrons x Angstroem Tr[quadrupol] -14390.231500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.361693 eV added-field ion interaction -488.071210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14879E+02 rms(broyden)= 0.14878E+02 rms(prec ) = 0.20150E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5899 1.0319 0.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 864.21929853 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400553.41409799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.35867797 PAW double counting = 55821.39254295 -54144.52419025 entropy T*S EENTRO = -0.00264302 eigenvalues EBANDS = -1891.48162300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -813.19807204 eV energy without entropy = -813.19542902 energy(sigma->0) = -813.19719103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9986 total energy-change (2. order) : 0.3177296E+03 (-0.1167042E+02) number of electron 674.0000007 magnetization 62.7647518 augmentation part 195.6426712 magnetization 50.7672597 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.258157 electrons x Angstroem Tr[quadrupol] -14405.148900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.149182 eV added-field ion interaction 121.123000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90030E+01 rms(broyden)= 0.90027E+01 rms(prec ) = 0.10195E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 1.3924 0.3379 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1474.62601994 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400257.42769001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82044143 PAW double counting = 57690.39815980 -56037.40022236 entropy T*S EENTRO = -0.00993092 eigenvalues EBANDS = -2455.72916691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.46842627 eV energy without entropy = -495.45849535 energy(sigma->0) = -495.46511596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.8790517E+02 (-0.6922552E+01) number of electron 674.0000007 magnetization 60.1983546 augmentation part 200.8149121 magnetization 48.6982570 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.046180 electrons x Angstroem Tr[quadrupol] -14378.319424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.614815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54237E+01 rms(broyden)= 0.54235E+01 rms(prec ) = 0.70982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.7428 0.6118 0.3734 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03732531 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399572.87868945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11862879 PAW double counting = 60604.62804567 -58983.53999180 entropy T*S EENTRO = -0.01641578 eigenvalues EBANDS = -2902.16612210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56325661 eV energy without entropy = -407.54684083 energy(sigma->0) = -407.55778468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.1494918E+02 (-0.4038699E+01) number of electron 674.0000007 magnetization 58.5759111 augmentation part 200.2506186 magnetization 43.6862956 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.131521 electrons x Angstroem Tr[quadrupol] -14402.468342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132919 eV added-field ion interaction -95.251485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43975E+01 rms(broyden)= 0.43973E+01 rms(prec ) = 0.61657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 1.8909 0.5905 0.4357 0.3845 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1258.26779785 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400156.48127268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94514861 PAW double counting = 61323.17334347 -59697.00799429 entropy T*S EENTRO = -0.01161334 eigenvalues EBANDS = -2218.75345076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.61407838 eV energy without entropy = -392.60246503 energy(sigma->0) = -392.61020726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) : 0.1044990E+02 (-0.2120005E+01) number of electron 674.0000007 magnetization 56.9727296 augmentation part 199.7135901 magnetization 40.6396856 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.706641 electrons x Angstroem Tr[quadrupol] -14416.077934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014609 eV added-field ion interaction -25.252642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40683E+01 rms(broyden)= 0.40681E+01 rms(prec ) = 0.51005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 2.1523 0.6509 0.4251 0.4251 0.1238 0.2207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.38495139 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400393.25861341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.80651239 PAW double counting = 61797.96855275 -60173.30528361 entropy T*S EENTRO = -0.01797055 eigenvalues EBANDS = -2041.99628825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.16417654 eV energy without entropy = -382.14620598 energy(sigma->0) = -382.15818635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) : 0.6552831E+01 (-0.7436853E+00) number of electron 674.0000007 magnetization 55.8970312 augmentation part 200.6366213 magnetization 40.0936607 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.220682 electrons x Angstroem Tr[quadrupol] -14406.749456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction 8.544785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26644E+01 rms(broyden)= 0.26635E+01 rms(prec ) = 0.33318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6393 2.0820 0.5983 0.5983 0.4087 0.4087 0.1233 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.19556251 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400179.78528075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.19769461 PAW double counting = 62463.23408504 -60846.90399530 entropy T*S EENTRO = -0.00029965 eigenvalues EBANDS = -2271.80307432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61134510 eV energy without entropy = -375.61104545 energy(sigma->0) = -375.61124521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.7319791E+00 (-0.2946205E+00) number of electron 674.0000007 magnetization 55.2260061 augmentation part 200.9103749 magnetization 39.2531493 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.484018 electrons x Angstroem Tr[quadrupol] -14401.381596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006854 eV added-field ion interaction 15.852814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22123E+01 rms(broyden)= 0.22122E+01 rms(prec ) = 0.28177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 2.0889 0.5525 0.5525 0.1234 0.4283 0.4283 0.3946 0.2319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.49816296 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400065.93931806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77043568 PAW double counting = 62241.81147097 -60623.64194124 entropy T*S EENTRO = -0.00380401 eigenvalues EBANDS = -2393.62833510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87936604 eV energy without entropy = -374.87556203 energy(sigma->0) = -374.87809804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.6011213E+00 (-0.1217280E+00) number of electron 674.0000007 magnetization 53.6195547 augmentation part 200.9546924 magnetization 37.8061396 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.538076 electrons x Angstroem Tr[quadrupol] -14397.821968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008470 eV added-field ion interaction 16.017923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14291E+01 rms(broyden)= 0.14291E+01 rms(prec ) = 0.16681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.1293 0.8155 0.8155 0.5560 0.4157 0.4157 0.1234 0.2516 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.66165503 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399998.73313713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97337170 PAW double counting = 62231.09147131 -60612.87676505 entropy T*S EENTRO = -0.01378578 eigenvalues EBANDS = -2458.63501755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27824473 eV energy without entropy = -374.26445895 energy(sigma->0) = -374.27364947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.4677005E+01 (-0.1387625E+00) number of electron 674.0000007 magnetization 51.3829240 augmentation part 201.1211823 magnetization 35.6715697 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.690711 electrons x Angstroem Tr[quadrupol] -14391.326745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013957 eV added-field ion interaction 20.561717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13562E+01 rms(broyden)= 0.13561E+01 rms(prec ) = 0.15587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0609 0.9619 0.9619 0.5538 0.5538 0.3617 0.3617 0.1234 0.2422 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.19996238 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399876.73861323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12187290 PAW double counting = 62300.08615408 -60682.82667374 entropy T*S EENTRO = -0.01021507 eigenvalues EBANDS = -2585.04169990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.95524983 eV energy without entropy = -378.94503476 energy(sigma->0) = -378.95184481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.5247419E+01 (-0.1420522E+00) number of electron 674.0000007 magnetization 48.9287566 augmentation part 200.8757601 magnetization 33.7318357 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.895677 electrons x Angstroem Tr[quadrupol] -14390.922401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023470 eV added-field ion interaction 53.387060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13066E+01 rms(broyden)= 0.13066E+01 rms(prec ) = 0.15572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6501 1.5969 1.4118 1.0733 0.6997 0.6997 0.3746 0.3746 0.1234 0.3491 0.2549 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.01579222 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399870.64618886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12437618 PAW double counting = 62227.58662626 -60608.30751300 entropy T*S EENTRO = -0.01616587 eigenvalues EBANDS = -2628.21355853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.20266884 eV energy without entropy = -384.18650297 energy(sigma->0) = -384.19728022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.4384116E+01 (-0.1600232E+00) number of electron 674.0000007 magnetization 46.9360416 augmentation part 200.4613572 magnetization 32.0782443 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.884139 electrons x Angstroem Tr[quadrupol] -14391.959612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022869 eV added-field ion interaction 42.147539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90823E+00 rms(broyden)= 0.90820E+00 rms(prec ) = 0.99675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 1.8715 1.8715 0.8365 0.6884 0.6884 0.5696 0.3618 0.3618 0.1234 0.2571 0.2236 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.77687180 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399913.93874146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.24728082 PAW double counting = 62099.64146385 -60477.54377313 entropy T*S EENTRO = -0.00505942 eigenvalues EBANDS = -2578.01879049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.58678527 eV energy without entropy = -388.58172585 energy(sigma->0) = -388.58509880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.3078431E+01 (-0.6184021E-01) number of electron 674.0000007 magnetization 44.5735019 augmentation part 200.3851624 magnetization 30.1339818 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.989033 electrons x Angstroem Tr[quadrupol] -14392.324862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028617 eV added-field ion interaction 64.853411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63601E+00 rms(broyden)= 0.63600E+00 rms(prec ) = 0.67106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 1.9733 1.9733 0.8619 0.6672 0.6672 0.6629 0.3915 0.3915 0.4036 0.1234 0.2517 0.2381 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.47699587 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399911.84161662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.97716037 PAW double counting = 62080.18615238 -60457.70772802 entropy T*S EENTRO = -0.01019469 eigenvalues EBANDS = -2603.99994821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66521616 eV energy without entropy = -391.65502146 energy(sigma->0) = -391.66181793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.3078948E+01 (-0.5859454E-01) number of electron 674.0000007 magnetization 41.2183591 augmentation part 200.4468063 magnetization 27.5916868 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.086629 electrons x Angstroem Tr[quadrupol] -14391.302092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034544 eV added-field ion interaction 77.737231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67856E+00 rms(broyden)= 0.67855E+00 rms(prec ) = 0.75993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 2.1282 2.1282 0.8986 0.8986 0.7200 0.7200 0.5886 0.3791 0.3791 0.1234 0.3084 0.2532 0.2314 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.35488984 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399880.66309105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76731831 PAW double counting = 62094.42785887 -60472.61726746 entropy T*S EENTRO = -0.01296733 eigenvalues EBANDS = -2648.25486805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.74416411 eV energy without entropy = -394.73119679 energy(sigma->0) = -394.73984167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.3288427E+01 (-0.1013976E+00) number of electron 674.0000007 magnetization 38.1318174 augmentation part 200.5048114 magnetization 25.6964400 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.149090 electrons x Angstroem Tr[quadrupol] -14390.259667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038629 eV added-field ion interaction 78.777204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75794E+00 rms(broyden)= 0.75793E+00 rms(prec ) = 0.87658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 2.2749 2.2749 1.0690 1.0690 0.7048 0.7048 0.5488 0.3719 0.3719 0.1234 0.3711 0.2983 0.2488 0.2236 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.39077720 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399857.55928373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.60324425 PAW double counting = 62065.68256601 -60444.22763729 entropy T*S EENTRO = -0.01257902 eigenvalues EBANDS = -2673.16364111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.03259094 eV energy without entropy = -398.02001193 energy(sigma->0) = -398.02839794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.2563467E+01 (-0.8241918E-01) number of electron 674.0000007 magnetization 34.0052074 augmentation part 200.4561318 magnetization 22.6790890 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.138544 electrons x Angstroem Tr[quadrupol] -14389.733628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037924 eV added-field ion interaction 61.069236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72671E+00 rms(broyden)= 0.72670E+00 rms(prec ) = 0.84348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 2.9627 2.2355 1.2801 1.2801 0.6726 0.6726 0.5956 0.5956 0.3748 0.3748 0.1234 0.3392 0.2493 0.2338 0.1892 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.68351492 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399857.15765103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.87706037 PAW double counting = 62019.45773012 -60397.94067535 entropy T*S EENTRO = -0.01460337 eigenvalues EBANDS = -2656.75539686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.59605844 eV energy without entropy = -400.58145507 energy(sigma->0) = -400.59119065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.3537716E+01 (-0.1244728E+00) number of electron 674.0000007 magnetization 27.9174086 augmentation part 200.3025473 magnetization 18.1233762 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.036371 electrons x Angstroem Tr[quadrupol] -14390.591525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031422 eV added-field ion interaction 52.496700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65373E+00 rms(broyden)= 0.65372E+00 rms(prec ) = 0.76427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 4.3730 2.2753 1.4114 1.4114 0.6785 0.6785 0.6631 0.6631 0.3763 0.3763 0.4371 0.1234 0.3004 0.2528 0.2313 0.1892 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.11748030 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399876.90740513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.29120021 PAW double counting = 61931.38583613 -60309.40030982 entropy T*S EENTRO = -0.01984532 eigenvalues EBANDS = -2629.85469322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13377410 eV energy without entropy = -404.11392878 energy(sigma->0) = -404.12715899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12999 total energy-change (2. order) :-0.4516455E+01 (-0.2036714E+00) number of electron 674.0000007 magnetization 25.9823599 augmentation part 200.0885029 magnetization 18.9182819 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.787913 electrons x Angstroem Tr[quadrupol] -14392.516303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018162 eV added-field ion interaction 37.560362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73758E+00 rms(broyden)= 0.73757E+00 rms(prec ) = 0.89128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 4.5682 2.3277 1.4314 1.4314 0.6807 0.6807 0.6625 0.6625 0.4519 0.3758 0.3758 0.2987 0.2544 0.1234 0.2310 0.1892 0.1990 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.19440234 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399914.19813492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92195658 PAW double counting = 61791.69658923 -60169.03935051 entropy T*S EENTRO = -0.02638989 eigenvalues EBANDS = -2579.45326470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65022910 eV energy without entropy = -408.62383922 energy(sigma->0) = -408.64143248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.7296968E+00 (-0.2172312E-01) number of electron 674.0000007 magnetization 25.9147158 augmentation part 200.0218510 magnetization 19.7399106 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.758328 electrons x Angstroem Tr[quadrupol] -14394.831973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016824 eV added-field ion interaction 63.300916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65573E+00 rms(broyden)= 0.65573E+00 rms(prec ) = 0.77623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8067 4.5346 2.3095 1.4243 1.4243 0.6812 0.6812 0.6674 0.6674 0.4645 0.3757 0.3757 0.2177 0.1234 0.3015 0.2556 0.2303 0.2131 0.1890 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.93629477 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399932.11936594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33651153 PAW double counting = 61743.36454655 -60120.48612656 entropy T*S EENTRO = -0.02338557 eigenvalues EBANDS = -2587.64236348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37992594 eV energy without entropy = -409.35654037 energy(sigma->0) = -409.37213075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10884 total energy-change (2. order) :-0.1102894E+00 (-0.1983920E-02) number of electron 674.0000007 magnetization 25.2140174 augmentation part 200.0200249 magnetization 19.0694214 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.787721 electrons x Angstroem Tr[quadrupol] -14395.638347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018153 eV added-field ion interaction 79.856123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63296E+00 rms(broyden)= 0.63296E+00 rms(prec ) = 0.74075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 4.5538 2.3093 1.4174 1.4174 0.6800 0.6800 0.6725 0.6725 0.4481 0.3759 0.3759 0.2374 0.2374 0.1234 0.3028 0.2539 0.2310 0.2054 0.1900 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.49017251 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399932.75009345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20973149 PAW double counting = 61741.87670012 -60118.99813784 entropy T*S EENTRO = -0.02415748 eigenvalues EBANDS = -2603.54839339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49021529 eV energy without entropy = -409.46605781 energy(sigma->0) = -409.48216280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.5002690E+00 (-0.2635631E-02) number of electron 674.0000007 magnetization 25.2398513 augmentation part 200.0268548 magnetization 19.5064790 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.747907 electrons x Angstroem Tr[quadrupol] -14395.728325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016365 eV added-field ion interaction 82.514406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75390E+00 rms(broyden)= 0.75390E+00 rms(prec ) = 0.92163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7740 4.4986 2.2801 1.4057 1.4057 0.7167 0.6799 0.6799 0.6801 0.6801 0.4398 0.3771 0.3771 0.2784 0.2784 0.1234 0.3043 0.2525 0.2317 0.1895 0.1995 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.15024407 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399930.81346743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85816025 PAW double counting = 61724.18516575 -60101.32947492 entropy T*S EENTRO = -0.01809540 eigenvalues EBANDS = -2608.27697941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99048433 eV energy without entropy = -409.97238894 energy(sigma->0) = -409.98445253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) : 0.5409193E+00 (-0.3189836E-03) number of electron 674.0000007 magnetization 25.9735714 augmentation part 200.0280611 magnetization 20.2179914 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.761865 electrons x Angstroem Tr[quadrupol] -14395.989523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016981 eV added-field ion interaction 88.600640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74007E+00 rms(broyden)= 0.74007E+00 rms(prec ) = 0.90091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7484 4.4821 2.2765 1.4007 1.4007 0.8371 0.6801 0.6801 0.6816 0.6816 0.4458 0.3767 0.3767 0.2748 0.2748 0.1234 0.3039 0.2538 0.2310 0.2043 0.1899 0.1854 0.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.23586146 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399930.79643416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38150224 PAW double counting = 61724.80609948 -60101.95270503 entropy T*S EENTRO = -0.01882128 eigenvalues EBANDS = -2614.35903048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44956501 eV energy without entropy = -409.43074373 energy(sigma->0) = -409.44329125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11937 total energy-change (2. order) : 0.5148730E+00 (-0.2176128E-02) number of electron 674.0000007 magnetization 26.0298899 augmentation part 200.0383133 magnetization 19.9477108 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.800930 electrons x Angstroem Tr[quadrupol] -14395.672890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018767 eV added-field ion interaction 95.533310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80207E+00 rms(broyden)= 0.80207E+00 rms(prec ) = 0.98992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 4.4778 2.2603 1.3991 1.3991 0.5073 0.5073 0.6792 0.6792 0.6858 0.6858 0.4406 0.3773 0.3773 0.2997 0.2997 0.3063 0.1234 0.2540 0.2299 0.2179 0.1891 0.1937 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.16674545 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399922.18041695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93417925 PAW double counting = 61735.04002640 -60112.19383601 entropy T*S EENTRO = -0.01995139 eigenvalues EBANDS = -2629.93540153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93469202 eV energy without entropy = -408.91474064 energy(sigma->0) = -408.92804156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) : 0.3816556E+00 (-0.4878150E-03) number of electron 674.0000007 magnetization 26.0868120 augmentation part 200.0353806 magnetization 20.0454421 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.786082 electrons x Angstroem Tr[quadrupol] -14395.331114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018078 eV added-field ion interaction 93.762253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90186E+00 rms(broyden)= 0.90186E+00 rms(prec ) = 0.11357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 4.4808 2.2567 1.3986 1.3986 0.6372 0.6372 0.6791 0.6791 0.6858 0.6858 0.4417 0.3769 0.3769 0.3085 0.3085 0.3057 0.1234 0.2542 0.2301 0.2146 0.1888 0.1924 0.1296 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.39637797 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399918.54004299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46943310 PAW double counting = 61723.43039476 -60100.50383868 entropy T*S EENTRO = -0.01797753 eigenvalues EBANDS = -2632.04134575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55303638 eV energy without entropy = -408.53505885 energy(sigma->0) = -408.54704387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) : 0.3876874E+00 (-0.2810289E-03) number of electron 674.0000007 magnetization 22.8613983 augmentation part 200.0356416 magnetization 16.8432814 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.712687 electrons x Angstroem Tr[quadrupol] -14393.778202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014860 eV added-field ion interaction 57.364690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97049E+00 rms(broyden)= 0.97049E+00 rms(prec ) = 0.12385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 4.7194 2.1934 1.3775 1.3775 1.0070 1.0070 0.6806 0.6806 0.6636 0.6636 0.4619 0.4619 0.4459 0.3758 0.3758 0.1234 0.3045 0.2693 0.2693 0.2514 0.2326 0.2096 0.1891 0.1946 0.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.00203312 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399918.09486824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96696410 PAW double counting = 61723.15206474 -60100.21756349 entropy T*S EENTRO = -0.01705660 eigenvalues EBANDS = -2596.21088536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.16534898 eV energy without entropy = -408.14829238 energy(sigma->0) = -408.15966345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17711 total energy-change (2. order) :-0.3107353E+01 (-0.3658338E-01) number of electron 674.0000007 magnetization 18.2980247 augmentation part 200.1402675 magnetization 13.1711048 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.544858 electrons x Angstroem Tr[quadrupol] -14393.229454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008685 eV added-field ion interaction 55.235567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16842E+01 rms(broyden)= 0.16842E+01 rms(prec ) = 0.22808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 6.9010 2.1898 1.4497 1.4497 1.2668 1.2668 0.7403 0.7403 0.6913 0.6913 0.6415 0.6415 0.5094 0.3700 0.3700 0.3083 0.3083 0.3048 0.1234 0.2560 0.2312 0.2312 0.1893 0.1965 0.1614 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.87908465 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399893.15566165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60936790 PAW double counting = 61698.16994004 -60075.80653715 entropy T*S EENTRO = 0.00092419 eigenvalues EBANDS = -2620.22378251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27270178 eV energy without entropy = -411.27362597 energy(sigma->0) = -411.27300985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17899 total energy-change (2. order) :-0.5667376E+01 (-0.8071668E-01) number of electron 674.0000007 magnetization 17.6230013 augmentation part 200.1610429 magnetization 14.1847877 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.053329 electrons x Angstroem Tr[quadrupol] -14392.367339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -3.496909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27393E+01 rms(broyden)= 0.27393E+01 rms(prec ) = 0.38633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 7.0003 2.1718 1.5196 1.5196 1.3172 1.3172 0.7475 0.7475 0.6785 0.6785 0.6125 0.6125 0.5230 0.3700 0.3700 0.2958 0.2958 0.3000 0.2554 0.1234 0.2301 0.2070 0.1891 0.1949 0.1741 0.1741 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15520990 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399903.28851466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24267700 PAW double counting = 61660.72909278 -60038.46890727 entropy T*S EENTRO = -0.02345488 eigenvalues EBANDS = -2556.54014365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94007803 eV energy without entropy = -416.91662315 energy(sigma->0) = -416.93225974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14087 total energy-change (2. order) : 0.9197648E+00 (-0.2842731E-02) number of electron 674.0000007 magnetization 15.6429527 augmentation part 200.1293871 magnetization 12.5355492 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.141056 electrons x Angstroem Tr[quadrupol] -14393.603760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -7.145124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26795E+01 rms(broyden)= 0.26795E+01 rms(prec ) = 0.37820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 7.4309 2.1741 1.5958 1.5958 1.2538 1.2538 0.8126 0.8126 0.6862 0.6862 0.5907 0.5907 0.5364 0.3694 0.3694 0.2406 0.2406 0.3038 0.3038 0.3076 0.1234 0.2532 0.2344 0.2344 0.1893 0.1967 0.1614 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50649601 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399918.92541967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95017010 PAW double counting = 61670.93115158 -60048.70073209 entropy T*S EENTRO = -0.02145876 eigenvalues EBANDS = -2537.01448318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02031326 eV energy without entropy = -415.99885450 energy(sigma->0) = -416.01316034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15296 total energy-change (2. order) :-0.6736024E+00 (-0.5288535E-02) number of electron 674.0000007 magnetization 10.9453560 augmentation part 200.1422787 magnetization 8.5127472 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.290943 electrons x Angstroem Tr[quadrupol] -14395.047579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002476 eV added-field ion interaction -10.397195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26883E+01 rms(broyden)= 0.26883E+01 rms(prec ) = 0.38049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 8.6882 2.1742 1.8771 1.8771 0.9911 0.9911 0.9699 0.9699 0.6798 0.6798 0.5811 0.5811 0.5538 0.3713 0.3713 0.3680 0.3680 0.3168 0.3168 0.3130 0.1234 0.2544 0.2330 0.2330 0.1893 0.1941 0.1941 0.1696 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.25253137 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399939.20804280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41241654 PAW double counting = 61661.40906836 -60039.24369435 entropy T*S EENTRO = -0.01339872 eigenvalues EBANDS = -2513.55675878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69391562 eV energy without entropy = -416.68051690 energy(sigma->0) = -416.68944938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17158 total energy-change (2. order) :-0.4181539E+00 (-0.2480690E-01) number of electron 674.0000007 magnetization 8.6192237 augmentation part 200.1954401 magnetization 7.2992424 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.540305 electrons x Angstroem Tr[quadrupol] -14398.651567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008541 eV added-field ion interaction -11.248070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25279E+01 rms(broyden)= 0.25279E+01 rms(prec ) = 0.36088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 11.1332 2.0862 1.8942 1.8942 1.2142 1.2142 0.7960 0.7960 0.6937 0.6937 0.4796 0.4796 0.6042 0.5530 0.5530 0.4541 0.3690 0.3690 0.3407 0.3042 0.3042 0.1234 0.2751 0.2520 0.2324 0.1968 0.1895 0.1829 0.1560 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39559154 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399982.10318406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25070588 PAW double counting = 61619.35939200 -59997.13462806 entropy T*S EENTRO = 0.01593408 eigenvalues EBANDS = -2469.14984361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11206949 eV energy without entropy = -417.12800356 energy(sigma->0) = -417.11738084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17732 total energy-change (2. order) : 0.3696216E+01 (-0.3147414E-01) number of electron 674.0000007 magnetization 6.1511493 augmentation part 200.0758674 magnetization 4.9529612 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.433827 electrons x Angstroem Tr[quadrupol] -14401.905089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005506 eV added-field ion interaction -7.737029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15436E+01 rms(broyden)= 0.15436E+01 rms(prec ) = 0.21974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 15.1180 2.0398 1.9339 1.9339 1.3335 1.3335 0.6941 0.6941 0.7156 0.7156 0.6697 0.6697 0.4872 0.4872 0.5448 0.5448 0.3676 0.3676 0.3227 0.3227 0.3255 0.1234 0.2890 0.2435 0.2435 0.2277 0.1893 0.1972 0.1685 0.1574 0.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90966699 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400031.93083394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90859923 PAW double counting = 61620.03798787 -59997.57467187 entropy T*S EENTRO = 0.00253657 eigenvalues EBANDS = -2419.02310087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41585326 eV energy without entropy = -413.41838983 energy(sigma->0) = -413.41669878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17716 total energy-change (2. order) :-0.8504177E-01 (-0.2233779E-01) number of electron 674.0000007 magnetization 4.8692378 augmentation part 199.9726594 magnetization 4.0729858 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.430290 electrons x Angstroem Tr[quadrupol] -14404.734686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005417 eV added-field ion interaction -24.363742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78225E+00 rms(broyden)= 0.78221E+00 rms(prec ) = 0.10819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 16.7194 2.0318 1.9496 1.9496 1.3544 1.3544 0.8457 0.8457 0.6699 0.6699 0.6595 0.6595 0.4852 0.4852 0.5152 0.5152 0.3657 0.3657 0.3341 0.3341 0.3372 0.3372 0.1234 0.2525 0.2525 0.2301 0.2144 0.1893 0.1983 0.1726 0.1568 0.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.28304403 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400076.67822072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18706271 PAW double counting = 61608.22987839 -59985.66564431 entropy T*S EENTRO = 0.00644968 eigenvalues EBANDS = -2356.11742757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50089503 eV energy without entropy = -413.50734471 energy(sigma->0) = -413.50304492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16231 total energy-change (2. order) :-0.1345566E+01 (-0.7335986E-02) number of electron 674.0000007 magnetization 3.6591041 augmentation part 199.9656388 magnetization 3.0787532 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.481131 electrons x Angstroem Tr[quadrupol] -14406.506001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006772 eV added-field ion interaction -20.064813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55712E+00 rms(broyden)= 0.55711E+00 rms(prec ) = 0.75507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 17.5283 2.0293 2.0011 2.0011 1.3441 1.3441 0.8860 0.8860 0.6920 0.6920 0.6994 0.6994 0.4889 0.4889 0.5469 0.4547 0.4547 0.4302 0.3706 0.3706 0.3037 0.3037 0.3127 0.1234 0.2627 0.2499 0.2334 0.1892 0.2034 0.1988 0.1670 0.1573 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58061699 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400099.17495300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48793791 PAW double counting = 61610.32172543 -59987.89607230 entropy T*S EENTRO = 0.00231284 eigenvalues EBANDS = -2337.42199201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84646138 eV energy without entropy = -414.84877422 energy(sigma->0) = -414.84723232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15685 total energy-change (2. order) :-0.8058083E+00 (-0.5134398E-02) number of electron 674.0000007 magnetization 2.8041276 augmentation part 199.9761129 magnetization 2.4452770 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.553145 electrons x Angstroem Tr[quadrupol] -14408.261832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008951 eV added-field ion interaction -19.767299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40824E+00 rms(broyden)= 0.40823E+00 rms(prec ) = 0.54068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 18.4815 2.0958 2.0958 2.0121 1.3697 1.3697 0.8699 0.8699 0.8098 0.8098 0.7145 0.7145 0.4893 0.4893 0.6083 0.5328 0.5328 0.4618 0.3703 0.3703 0.3106 0.3106 0.3257 0.1234 0.2712 0.2436 0.2409 0.2275 0.1893 0.1961 0.1961 0.1689 0.1571 0.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.87595220 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400117.14881116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53792443 PAW double counting = 61613.19551937 -59990.92491349 entropy T*S EENTRO = 0.00368722 eigenvalues EBANDS = -2319.44559101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65226968 eV energy without entropy = -415.65595690 energy(sigma->0) = -415.65349876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15587 total energy-change (2. order) :-0.3961539E+00 (-0.4827246E-02) number of electron 674.0000007 magnetization 2.1615848 augmentation part 199.9809036 magnetization 1.9307768 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.645005 electrons x Angstroem Tr[quadrupol] -14408.928521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012171 eV added-field ion interaction -40.370157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31637E+00 rms(broyden)= 0.31636E+00 rms(prec ) = 0.40832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 19.5672 2.1620 2.1620 1.9733 1.4317 1.4317 0.9597 0.9597 0.7828 0.7828 0.7089 0.7089 0.6380 0.6107 0.6107 0.4882 0.4882 0.4830 0.3694 0.3694 0.3187 0.3187 0.3139 0.3139 0.1234 0.2542 0.2542 0.2324 0.2088 0.1983 0.1894 0.1845 0.1573 0.1664 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.26987424 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400129.48170641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10202745 PAW double counting = 61622.36660993 -60000.24922377 entropy T*S EENTRO = 0.00333275 eigenvalues EBANDS = -2286.31330054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04842359 eV energy without entropy = -416.05175634 energy(sigma->0) = -416.04953451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15443 total energy-change (2. order) :-0.2089922E+00 (-0.4761787E-02) number of electron 674.0000007 magnetization 1.7584040 augmentation part 199.9932507 magnetization 1.6048304 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.646760 electrons x Angstroem Tr[quadrupol] -14409.211622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012238 eV added-field ion interaction -48.198776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23184E+00 rms(broyden)= 0.23184E+00 rms(prec ) = 0.27387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 20.5703 2.1803 2.1803 1.9570 1.4934 1.4934 1.1275 1.1275 0.7937 0.7937 0.6947 0.6947 0.6645 0.6645 0.4880 0.4880 0.6050 0.4472 0.4472 0.3683 0.3683 0.3537 0.3190 0.3190 0.1234 0.2699 0.2434 0.2434 0.2306 0.2114 0.1981 0.1893 0.1572 0.1736 0.1658 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.44118902 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400132.92246119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83947649 PAW double counting = 61629.66111344 -60007.69769221 entropy T*S EENTRO = 0.00526917 eigenvalues EBANDS = -2274.83827332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25741584 eV energy without entropy = -416.26268501 energy(sigma->0) = -416.25917223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15116 total energy-change (2. order) :-0.2818440E+00 (-0.3992202E-02) number of electron 674.0000007 magnetization 1.6738278 augmentation part 200.0093334 magnetization 1.5672907 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.632668 electrons x Angstroem Tr[quadrupol] -14409.066194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011710 eV added-field ion interaction -49.036271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19744E+00 rms(broyden)= 0.19743E+00 rms(prec ) = 0.23394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 21.5317 2.2421 2.2421 1.8559 1.4474 1.4474 1.4194 1.4194 0.8356 0.8356 0.7076 0.7076 0.6799 0.6799 0.4883 0.4883 0.5940 0.5236 0.5236 0.3687 0.3687 0.3466 0.3138 0.3138 0.3105 0.1234 0.2514 0.2514 0.2325 0.2245 0.1893 0.1993 0.2020 0.1706 0.1573 0.1633 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.60422175 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400125.11806985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51735805 PAW double counting = 61627.71034802 -60005.84441164 entropy T*S EENTRO = 0.00343378 eigenvalues EBANDS = -2281.66610273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53925986 eV energy without entropy = -416.54269364 energy(sigma->0) = -416.54040445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15524 total energy-change (2. order) :-0.3736970E+00 (-0.4691201E-02) number of electron 674.0000007 magnetization 1.3770290 augmentation part 200.0319349 magnetization 1.2815003 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.557415 electrons x Angstroem Tr[quadrupol] -14409.072208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009090 eV added-field ion interaction -43.203619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20318E+00 rms(broyden)= 0.20317E+00 rms(prec ) = 0.23530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 22.0255 2.4366 2.4366 1.6756 1.5365 1.5365 1.4233 1.4233 0.9090 0.9090 0.7101 0.7101 0.6533 0.6533 0.4884 0.4884 0.5663 0.5663 0.4928 0.4315 0.3691 0.3691 0.3168 0.3168 0.3377 0.1234 0.2844 0.2545 0.2545 0.2330 0.2129 0.1893 0.1989 0.1989 0.1693 0.1572 0.1628 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.43949373 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400113.12303407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09687174 PAW double counting = 61638.79445101 -60017.05894028 entropy T*S EENTRO = 0.00452271 eigenvalues EBANDS = -2299.32028450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91295690 eV energy without entropy = -416.91747961 energy(sigma->0) = -416.91446447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13433 total energy-change (2. order) : 0.6810597E-01 (-0.1240951E-02) number of electron 674.0000007 magnetization 0.8074245 augmentation part 200.0454704 magnetization 0.7697261 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.518561 electrons x Angstroem Tr[quadrupol] -14408.960702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007867 eV added-field ion interaction -40.192112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22963E+00 rms(broyden)= 0.22962E+00 rms(prec ) = 0.29175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 22.6951 2.6812 2.6812 1.6603 1.6603 1.4173 1.4173 1.5219 0.9379 0.9379 0.7194 0.7194 0.6637 0.6637 0.4883 0.4883 0.6064 0.6064 0.4784 0.4784 0.3685 0.3685 0.3825 0.3129 0.3129 0.3083 0.3083 0.1234 0.2503 0.2503 0.2322 0.2118 0.1893 0.1981 0.2007 0.1694 0.1572 0.1630 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.45222381 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400103.15794439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11583755 PAW double counting = 61649.08216929 -60027.44047115 entropy T*S EENTRO = 0.00351536 eigenvalues EBANDS = -2312.15414416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84485093 eV energy without entropy = -416.84836629 energy(sigma->0) = -416.84602272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12892 total energy-change (2. order) :-0.1203624E-01 (-0.1109701E-02) number of electron 674.0000007 magnetization 0.3869625 augmentation part 200.0551955 magnetization 0.4729339 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.472476 electrons x Angstroem Tr[quadrupol] -14409.377897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006531 eV added-field ion interaction -26.752350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30984E+00 rms(broyden)= 0.30984E+00 rms(prec ) = 0.42546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2308 23.0242 2.7719 2.7719 1.7538 1.7538 1.4141 1.4141 1.4981 0.8957 0.8957 0.7351 0.7351 0.6744 0.6744 0.4882 0.4882 0.6200 0.6200 0.4957 0.4714 0.4714 0.3683 0.3683 0.3137 0.3137 0.3375 0.3218 0.1234 0.2567 0.2513 0.2513 0.2327 0.2098 0.1893 0.1982 0.1975 0.1691 0.1572 0.1629 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.89332150 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400095.13988707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08054226 PAW double counting = 61663.25120535 -60041.70027747 entropy T*S EENTRO = 0.00346725 eigenvalues EBANDS = -2333.49922174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85688717 eV energy without entropy = -416.86035442 energy(sigma->0) = -416.85804292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) : 0.1363707E+00 (-0.5985989E-03) number of electron 674.0000007 magnetization -0.2116442 augmentation part 200.0650443 magnetization -0.0290724 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.417361 electrons x Angstroem Tr[quadrupol] -14409.432869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005096 eV added-field ion interaction -18.650645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37381E+00 rms(broyden)= 0.37381E+00 rms(prec ) = 0.52624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 23.2024 2.8005 2.8005 1.8085 1.8085 1.5268 1.4122 1.4122 0.8773 0.8773 0.7573 0.7573 0.6684 0.6684 0.6201 0.6201 0.4883 0.4883 0.5172 0.5172 0.5233 0.3691 0.3691 0.3468 0.3468 0.3174 0.3174 0.1234 0.2736 0.2736 0.2488 0.2488 0.2319 0.1893 0.2076 0.1978 0.2025 0.1693 0.1572 0.1630 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.99646149 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400088.38921544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21498291 PAW double counting = 61674.10013328 -60052.61972693 entropy T*S EENTRO = 0.00259029 eigenvalues EBANDS = -2348.27970478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72051643 eV energy without entropy = -416.72310672 energy(sigma->0) = -416.72137986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) : 0.1001237E+00 (-0.4120750E-03) number of electron 674.0000007 magnetization -0.8757186 augmentation part 200.0728399 magnetization -0.5658065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.398646 electrons x Angstroem Tr[quadrupol] -14409.317104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004649 eV added-field ion interaction -15.435488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37129E+00 rms(broyden)= 0.37129E+00 rms(prec ) = 0.52321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 23.7557 2.9474 2.9474 1.9969 1.9969 1.6618 1.4531 1.4531 1.0822 1.0822 0.7056 0.7056 0.7853 0.7853 0.7691 0.6725 0.6725 0.4883 0.4883 0.5320 0.5320 0.5283 0.3687 0.3687 0.3667 0.3150 0.3150 0.3321 0.1234 0.2904 0.2640 0.2469 0.2469 0.2321 0.2086 0.1893 0.1976 0.2004 0.1692 0.1572 0.1630 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.21206550 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400080.99720579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25667007 PAW double counting = 61681.80428724 -60060.39163463 entropy T*S EENTRO = 0.00301540 eigenvalues EBANDS = -2358.76155329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62039274 eV energy without entropy = -416.62340815 energy(sigma->0) = -416.62139788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14111 total energy-change (2. order) :-0.2960927E+00 (-0.2379564E-02) number of electron 674.0000007 magnetization -0.6504486 augmentation part 200.0872375 magnetization -0.2196455 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.365104 electrons x Angstroem Tr[quadrupol] -14408.054014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003900 eV added-field ion interaction -16.315428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31592E+00 rms(broyden)= 0.31592E+00 rms(prec ) = 0.43409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 24.0329 3.0595 3.0595 1.8776 1.8776 1.6433 1.4599 1.4599 1.1451 1.1451 0.8460 0.7772 0.7772 0.7072 0.7072 0.6834 0.6834 0.4883 0.4883 0.5482 0.5482 0.5122 0.4306 0.3687 0.3687 0.3433 0.3146 0.3146 0.3035 0.1234 0.2773 0.2542 0.2542 0.2382 0.2321 0.2090 0.1893 0.1976 0.2003 0.1692 0.1572 0.1630 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.33287469 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400054.19185018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79528606 PAW double counting = 61707.15701083 -60085.93865888 entropy T*S EENTRO = 0.00310335 eigenvalues EBANDS = -2384.32821408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91648546 eV energy without entropy = -416.91958881 energy(sigma->0) = -416.91751991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.2075256E+00 (-0.5847601E-03) number of electron 674.0000007 magnetization -0.4474914 augmentation part 200.0983291 magnetization -0.0735136 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.311676 electrons x Angstroem Tr[quadrupol] -14407.243655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002842 eV added-field ion interaction -13.927877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30362E+00 rms(broyden)= 0.30362E+00 rms(prec ) = 0.41770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 24.0202 3.0756 3.0756 1.7837 1.7837 1.4498 1.4498 1.5851 1.1712 1.1712 0.8501 0.8501 0.7025 0.7025 0.7631 0.7631 0.6594 0.6594 0.4883 0.4883 0.5478 0.5062 0.5062 0.3687 0.3687 0.3762 0.3150 0.3150 0.3287 0.1234 0.2891 0.2769 0.2513 0.2513 0.2358 0.2314 0.2087 0.1893 0.1976 0.2004 0.1424 0.1572 0.1692 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.72148324 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400037.02983559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52626967 PAW double counting = 61717.94252380 -60096.83158712 entropy T*S EENTRO = 0.00239431 eigenvalues EBANDS = -2403.70922210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12401103 eV energy without entropy = -417.12640534 energy(sigma->0) = -417.12480913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) : 0.1812088E-01 (-0.1112023E-03) number of electron 674.0000007 magnetization 0.4919074 augmentation part 200.1064039 magnetization 0.8147751 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.290809 electrons x Angstroem Tr[quadrupol] -14406.909791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002474 eV added-field ion interaction -12.995401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29165E+00 rms(broyden)= 0.29165E+00 rms(prec ) = 0.40292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 23.4008 3.3426 1.7273 1.7273 1.6948 1.2257 1.2257 1.0083 1.0083 0.9129 0.9129 0.6565 0.6565 0.6827 0.6827 0.7386 0.6788 0.6788 0.4532 0.4532 0.4514 0.0617 0.4130 0.3590 0.2767 0.2767 0.3020 0.2901 0.1423 0.2678 0.1587 0.1662 0.2470 0.2327 0.2327 0.2102 0.1980 0.1980 0.1906 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.65432692 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -400030.15909824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51736583 PAW double counting = 61716.91752530 -60095.83173961 entropy T*S EENTRO = 0.00201171 eigenvalues EBANDS = -2411.46024482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10589014 eV energy without entropy = -417.10790186 energy(sigma->0) = -417.10656072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14552 total energy-change (2. order) :-0.2112078E-01 (-0.1569687E-02) number of electron 674.0000007 magnetization 0.3959849 augmentation part 200.1347980 magnetization 0.5016198 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.186211 electrons x Angstroem Tr[quadrupol] -14405.364157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -8.321223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00 rms(prec ) = 0.32792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 23.5231 3.3418 1.8044 1.8044 1.3104 1.3104 1.6876 1.0462 1.0462 0.6972 0.6972 0.9011 0.9011 0.6565 0.6565 0.7639 0.7101 0.7101 0.5016 0.4639 0.4639 0.0541 0.4055 0.3622 0.2758 0.2758 0.1427 0.3057 0.2974 0.1583 0.1654 0.2672 0.1830 0.1887 0.2547 0.1981 0.2129 0.2317 0.2317 0.2208 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32996446 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399999.08308505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38379665 PAW double counting = 61736.15023549 -60115.26001999 entropy T*S EENTRO = 0.00027399 eigenvalues EBANDS = -2446.90213923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12701093 eV energy without entropy = -417.12728492 energy(sigma->0) = -417.12710226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) : 0.4035539E-01 (-0.4933334E-04) number of electron 674.0000007 magnetization 0.0503267 augmentation part 200.1424341 magnetization 0.1694273 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.182517 electrons x Angstroem Tr[quadrupol] -14405.243233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction -8.156167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23270E+00 rms(broyden)= 0.23270E+00 rms(prec ) = 0.32114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 23.7953 3.3514 1.9180 1.9180 1.4755 1.4755 1.6984 1.0711 1.0711 0.9131 0.9131 0.7101 0.7101 0.6528 0.6528 0.8075 0.7269 0.7269 0.5335 0.5335 0.4897 0.4897 0.0581 0.3882 0.3882 0.2735 0.2735 0.3055 0.3055 0.2866 0.1425 0.2677 0.1586 0.1655 0.2391 0.2391 0.2312 0.2109 0.1993 0.1993 0.1902 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49506120 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399995.86215325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40842767 PAW double counting = 61732.88124274 -60111.99575875 entropy T*S EENTRO = 0.00038274 eigenvalues EBANDS = -2450.26782064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08665554 eV energy without entropy = -417.08703828 energy(sigma->0) = -417.08678312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13164 total energy-change (2. order) :-0.9856550E-01 (-0.3672014E-03) number of electron 674.0000007 magnetization 0.0055172 augmentation part 200.1654096 magnetization 0.1828324 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.140498 electrons x Angstroem Tr[quadrupol] -14404.489254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction -6.278460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22219E+00 rms(broyden)= 0.22219E+00 rms(prec ) = 0.31154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 23.8634 3.3492 1.9399 1.9399 1.4385 1.4385 1.4340 1.4340 1.0865 1.0865 0.9489 0.9489 0.8233 0.7043 0.7043 0.6223 0.6223 0.6595 0.5946 0.5946 0.4999 0.4999 0.0593 0.3923 0.3923 0.2782 0.2782 0.3357 0.3157 0.2968 0.1424 0.2718 0.2718 0.1585 0.1655 0.2395 0.2395 0.2313 0.2117 0.1981 0.1981 0.1897 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.37316468 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399978.61692347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26234075 PAW double counting = 61719.63053738 -60098.70645694 entropy T*S EENTRO = 0.00101270 eigenvalues EBANDS = -2469.38285891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18522104 eV energy without entropy = -417.18623375 energy(sigma->0) = -417.18555861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13361 total energy-change (2. order) :-0.1266303E+00 (-0.3915910E-03) number of electron 674.0000007 magnetization -0.0372299 augmentation part 200.1662490 magnetization 0.1423707 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.078638 electrons x Angstroem Tr[quadrupol] -14403.291829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -3.514089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18306E+00 rms(broyden)= 0.18306E+00 rms(prec ) = 0.25856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 23.9383 3.4074 1.9099 1.9099 1.8293 1.8293 1.4275 1.4275 1.0868 1.0868 0.9812 0.9812 0.7060 0.7060 0.8220 0.5903 0.5903 0.6492 0.6492 0.6341 0.5280 0.4842 0.4842 0.0633 0.3845 0.3845 0.2736 0.2736 0.3243 0.3178 0.1423 0.2875 0.2789 0.2661 0.1585 0.1653 0.2389 0.2389 0.2004 0.2004 0.2312 0.2116 0.1894 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.13793289 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399955.98419720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08890772 PAW double counting = 61708.85848663 -60087.83951480 entropy T*S EENTRO = 0.00116810 eigenvalues EBANDS = -2494.82859745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31185134 eV energy without entropy = -417.31301945 energy(sigma->0) = -417.31224071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) :-0.7685486E-01 (-0.2356142E-03) number of electron 674.0000007 magnetization -0.0706557 augmentation part 200.1606665 magnetization 0.1059735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.023145 electrons x Angstroem Tr[quadrupol] -14402.309814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.034286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16519E+00 rms(broyden)= 0.16519E+00 rms(prec ) = 0.23517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 20.2802 2.3864 2.3864 1.7035 1.7035 1.7178 1.3200 1.3200 1.2348 1.2348 0.9266 0.9266 0.5445 0.5445 0.6958 0.6958 0.6310 0.6310 0.5758 0.0136 0.4263 0.4263 0.3660 0.2972 0.2972 0.1432 0.1551 0.1551 0.1615 0.3091 0.3010 0.3010 0.1968 0.2076 0.2076 0.2333 0.2333 0.2248 0.2765 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61790031 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399938.12147176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98534050 PAW double counting = 61705.07478717 -60083.98232663 entropy T*S EENTRO = 0.00130216 eigenvalues EBANDS = -2515.21820071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38870621 eV energy without entropy = -417.39000837 energy(sigma->0) = -417.38914026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.5403145E-02 (-0.8291446E-04) number of electron 674.0000007 magnetization -0.0281954 augmentation part 200.1550932 magnetization 0.1416346 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.009042 electrons x Angstroem Tr[quadrupol] -14401.804603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.350097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15916E+00 rms(broyden)= 0.15916E+00 rms(prec ) = 0.22857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 20.1655 2.5793 2.5793 1.7590 1.7590 1.3128 1.3128 1.6055 1.2458 1.2458 0.9461 0.9461 0.5612 0.5612 0.7099 0.7099 0.6616 0.6616 0.5392 0.5392 0.0158 0.4208 0.3008 0.3008 0.3591 0.3591 0.1438 0.1473 0.1572 0.1613 0.3053 0.2967 0.2967 0.2723 0.2657 0.2468 0.2306 0.1970 0.2073 0.2073 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00229664 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399929.58996872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97066205 PAW double counting = 61705.82841761 -60084.69634735 entropy T*S EENTRO = 0.00131416 eigenvalues EBANDS = -2525.16444649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39410935 eV energy without entropy = -417.39542351 energy(sigma->0) = -417.39454741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10595 total energy-change (2. order) :-0.4650570E-03 (-0.4860065E-04) number of electron 674.0000007 magnetization 0.0446986 augmentation part 200.1551978 magnetization 0.1897649 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.027554 electrons x Angstroem Tr[quadrupol] -14401.323487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.820254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13390E+00 rms(broyden)= 0.13390E+00 rms(prec ) = 0.19130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 20.0470 2.6486 2.6486 1.6160 1.6160 1.3247 1.3247 1.5482 1.2936 1.2936 1.0226 1.0226 0.5982 0.5982 0.7380 0.7380 0.6724 0.6724 0.5210 0.5210 0.5169 0.0191 0.3373 0.3373 0.3906 0.3906 0.3558 0.1379 0.1379 0.1589 0.1613 0.2954 0.2954 0.2983 0.2683 0.1969 0.2063 0.2063 0.2140 0.2305 0.2412 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47243379 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399922.21899406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95386131 PAW double counting = 61706.22333630 -60085.08196877 entropy T*S EENTRO = 0.00129548 eigenvalues EBANDS = -2532.99850122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39457441 eV energy without entropy = -417.39586989 energy(sigma->0) = -417.39500624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.6895281E-02 (-0.7245692E-04) number of electron 674.0000007 magnetization 0.0674331 augmentation part 200.1537175 magnetization 0.1777953 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.037887 electrons x Angstroem Tr[quadrupol] -14400.875350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.014815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10482E+00 rms(broyden)= 0.10482E+00 rms(prec ) = 0.14682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 20.0466 2.6523 2.6523 1.7270 1.7270 1.5633 1.5633 1.4418 1.0966 1.0966 1.1042 1.1042 0.9003 0.9003 0.7167 0.7167 0.4987 0.4987 0.6201 0.6201 0.5705 0.0191 0.3400 0.3400 0.4068 0.4068 0.3694 0.1389 0.1389 0.1589 0.1612 0.3263 0.2975 0.2958 0.2958 0.1969 0.2066 0.2066 0.2121 0.2670 0.2304 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66697543 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399915.40515843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93161159 PAW double counting = 61708.43806746 -60087.29666304 entropy T*S EENTRO = 0.00119417 eigenvalues EBANDS = -2539.99145962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40146969 eV energy without entropy = -417.40266386 energy(sigma->0) = -417.40186775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.2816414E-01 (-0.8697206E-04) number of electron 674.0000007 magnetization 0.0588102 augmentation part 200.1569166 magnetization 0.1446167 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.044850 electrons x Angstroem Tr[quadrupol] -14400.421262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 0.933688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74103E-01 rms(broyden)= 0.74102E-01 rms(prec ) = 0.10023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 20.0527 2.6713 2.6713 1.7534 1.7534 1.7245 1.7245 1.5630 1.1914 1.1914 1.0985 1.0985 0.9439 0.9439 0.7154 0.7154 0.7619 0.5144 0.5144 0.5724 0.5724 0.0193 0.4728 0.4341 0.3247 0.3247 0.3863 0.3613 0.1380 0.1437 0.1589 0.1615 0.3229 0.2977 0.2977 0.2938 0.2730 0.1970 0.2071 0.2071 0.2107 0.2304 0.2420 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58583155 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399908.21661291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88597256 PAW double counting = 61709.05673815 -60087.92337085 entropy T*S EENTRO = 0.00109090 eigenvalues EBANDS = -2547.07324599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42963383 eV energy without entropy = -417.43072473 energy(sigma->0) = -417.42999747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12495 total energy-change (2. order) :-0.6884720E-01 (-0.1453522E-03) number of electron 674.0000007 magnetization 0.3212739 augmentation part 200.1651639 magnetization 0.3925240 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.045848 electrons x Angstroem Tr[quadrupol] -14399.928374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 0.817678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39544E-01 rms(broyden)= 0.39541E-01 rms(prec ) = 0.45091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 13.0940 3.2834 1.9757 1.9757 1.9225 1.9225 1.2781 1.2781 1.2515 1.0973 1.0973 1.0070 1.0070 0.5474 0.5474 0.7266 0.6691 0.6691 0.0121 0.4617 0.4617 0.4149 0.3391 0.3391 0.2978 0.2978 0.1450 0.1484 0.1596 0.1608 0.2916 0.2916 0.2934 0.2744 0.2083 0.2083 0.2045 0.2283 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46981862 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399900.01470059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79897276 PAW double counting = 61706.11922897 -60084.99993385 entropy T*S EENTRO = 0.00111440 eigenvalues EBANDS = -2555.12694410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49848103 eV energy without entropy = -417.49959543 energy(sigma->0) = -417.49885250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14221 total energy-change (2. order) :-0.1087846E+00 (-0.3088412E-03) number of electron 674.0000007 magnetization 0.2027653 augmentation part 200.1732198 magnetization 0.1946793 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.061143 electrons x Angstroem Tr[quadrupol] -14399.054273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 1.090455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33826E-01 rms(broyden)= 0.33823E-01 rms(prec ) = 0.44713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 13.1172 3.9552 2.0288 2.0288 1.9779 1.9779 1.6920 1.2933 1.2933 0.9933 0.9933 1.0081 1.0081 0.8201 0.5551 0.5551 0.6735 0.6735 0.5455 0.0122 0.4651 0.4651 0.3943 0.3616 0.1404 0.3089 0.3089 0.1535 0.1596 0.1614 0.3147 0.2905 0.2905 0.2086 0.2086 0.2046 0.2811 0.2610 0.2272 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74254830 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399886.19922271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68448132 PAW double counting = 61700.18880714 -60079.06491456 entropy T*S EENTRO = 0.00096361 eigenvalues EBANDS = -2569.21389150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60726564 eV energy without entropy = -417.60822925 energy(sigma->0) = -417.60758684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.2032850E-01 (-0.1166573E-03) number of electron 674.0000007 magnetization 0.1414272 augmentation part 200.1767258 magnetization 0.1398150 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.075857 electrons x Angstroem Tr[quadrupol] -14398.658503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 2.031860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28846E-01 rms(broyden)= 0.28845E-01 rms(prec ) = 0.38341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 12.9221 5.8254 1.9217 1.9217 2.1813 1.9164 1.9164 1.2983 1.2983 1.0181 1.0181 1.0019 1.0019 0.8006 0.7378 0.6767 0.6767 0.5523 0.5523 0.0121 0.4715 0.4715 0.3917 0.3917 0.1397 0.1540 0.1596 0.1616 0.3505 0.3104 0.3104 0.3202 0.2072 0.2072 0.2047 0.2880 0.2880 0.2810 0.2617 0.2272 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68389388 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399878.33222414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65168449 PAW double counting = 61697.44164875 -60076.29917078 entropy T*S EENTRO = 0.00108608 eigenvalues EBANDS = -2578.02847518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62759414 eV energy without entropy = -417.62868022 energy(sigma->0) = -417.62795617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.5220448E-01 (-0.8662412E-04) number of electron 674.0000007 magnetization 0.1461154 augmentation part 200.1764869 magnetization 0.1419450 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.081402 electrons x Angstroem Tr[quadrupol] -14398.332936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 2.423246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34912E-01 rms(broyden)= 0.34912E-01 rms(prec ) = 0.48229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 12.8207 6.9402 1.9093 1.9093 2.0714 1.9718 1.9718 1.2992 1.2992 1.1779 1.1779 0.9681 0.9681 0.8853 0.8853 0.5681 0.5681 0.6605 0.6605 0.5804 0.0120 0.4620 0.4620 0.3894 0.3620 0.1396 0.1513 0.1611 0.1611 0.3123 0.3123 0.3222 0.2072 0.2072 0.2048 0.2292 0.2437 0.2437 0.2762 0.2762 0.2704 0.2837 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07525410 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399872.76451704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59337261 PAW double counting = 61697.12251754 -60075.96619465 entropy T*S EENTRO = 0.00115848 eigenvalues EBANDS = -2583.99535242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67979862 eV energy without entropy = -417.68095710 energy(sigma->0) = -417.68018478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.4791770E-01 (-0.5409647E-04) number of electron 674.0000007 magnetization -0.0113993 augmentation part 200.1776423 magnetization -0.0255588 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.079759 electrons x Angstroem Tr[quadrupol] -14398.492327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 5.705933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17662E-01 rms(broyden)= 0.17661E-01 rms(prec ) = 0.24027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 13.1933 7.8976 2.3640 2.0435 2.0435 1.8497 1.8497 1.3114 1.3114 1.4245 1.4245 0.9286 0.9286 0.8768 0.8768 0.5733 0.5733 0.7259 0.6625 0.6625 0.0120 0.4937 0.4937 0.3960 0.3960 0.3570 0.1404 0.1514 0.1609 0.1609 0.3071 0.3071 0.3192 0.1923 0.2017 0.2938 0.2834 0.2706 0.2706 0.2187 0.2233 0.2486 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35794939 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399873.24611753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54607880 PAW double counting = 61698.56750831 -60077.42027378 entropy T*S EENTRO = 0.00122845 eigenvalues EBANDS = -2586.78805272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72771633 eV energy without entropy = -417.72894478 energy(sigma->0) = -417.72812581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12016 total energy-change (2. order) :-0.5787713E-01 (-0.8826730E-04) number of electron 674.0000007 magnetization -0.0063762 augmentation part 200.1779741 magnetization 0.0101458 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.069488 electrons x Angstroem Tr[quadrupol] -14398.511843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.727192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75121E-02 rms(broyden)= 0.75108E-02 rms(prec ) = 0.90510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 9.5453 6.0505 2.0246 2.0246 1.8247 1.8247 1.7653 1.3578 1.3578 0.9230 0.9230 0.7730 0.7730 0.9395 0.7049 0.7049 0.7157 0.7157 0.5935 0.0164 0.5165 0.4493 0.1374 0.3672 0.3672 0.3406 0.3406 0.1544 0.1611 0.3104 0.2897 0.2773 0.2773 0.2591 0.2103 0.2103 0.2072 0.2188 0.2439 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37925332 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399874.33806223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48385717 PAW double counting = 61699.16078289 -60078.01641289 entropy T*S EENTRO = 0.00126490 eigenvalues EBANDS = -2583.71023938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78559346 eV energy without entropy = -417.78685836 energy(sigma->0) = -417.78601509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.3237316E-01 (-0.2812303E-04) number of electron 674.0000007 magnetization -0.0501402 augmentation part 200.1772219 magnetization -0.0390124 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.064412 electrons x Angstroem Tr[quadrupol] -14398.485285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 2.878399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67615E-02 rms(broyden)= 0.67608E-02 rms(prec ) = 0.72716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 10.3257 5.6406 2.2385 2.2385 1.6982 1.6982 1.7415 1.4763 1.4763 1.0733 0.9469 0.9469 0.7456 0.7456 0.7743 0.7743 0.7201 0.7201 0.0164 0.5447 0.5447 0.4588 0.3778 0.3663 0.3663 0.1371 0.1542 0.3389 0.1614 0.3018 0.3018 0.2889 0.2581 0.2581 0.2034 0.2071 0.2164 0.2164 0.2696 0.2543 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53047974 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399874.72981098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45393650 PAW double counting = 61700.29090664 -60079.15043269 entropy T*S EENTRO = 0.00122870 eigenvalues EBANDS = -2582.46823729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81796662 eV energy without entropy = -417.81919533 energy(sigma->0) = -417.81837619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) :-0.9066591E-02 (-0.1651896E-04) number of electron 674.0000007 magnetization -0.0557614 augmentation part 200.1775629 magnetization -0.0353406 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.058749 electrons x Angstroem Tr[quadrupol] -14398.593343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 2.274762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14237E-01 rms(broyden)= 0.14236E-01 rms(prec ) = 0.19339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 10.8030 5.5625 2.6663 2.6663 1.8783 1.5874 1.5874 1.4744 1.4744 1.1292 0.9450 0.9450 0.7396 0.7396 0.8081 0.8081 0.7077 0.7077 0.6871 0.0170 0.5514 0.5051 0.4262 0.1363 0.1541 0.3833 0.3687 0.3411 0.3411 0.1612 0.1954 0.2039 0.2097 0.2156 0.3111 0.2330 0.2552 0.2552 0.2894 0.2789 0.2789 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92686315 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399876.74517744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44673580 PAW double counting = 61699.64512650 -60078.50384030 entropy T*S EENTRO = 0.00128669 eigenvalues EBANDS = -2579.85199037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82703321 eV energy without entropy = -417.82831990 energy(sigma->0) = -417.82746211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8453 total energy-change (2. order) :-0.3488484E-02 (-0.5768009E-05) number of electron 674.0000007 magnetization -0.0470483 augmentation part 200.1771167 magnetization -0.0260217 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.055804 electrons x Angstroem Tr[quadrupol] -14398.586640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 1.827732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11335E-01 rms(broyden)= 0.11335E-01 rms(prec ) = 0.15403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 10.8908 5.5949 2.7053 2.7053 1.6273 1.6273 1.8940 1.4333 1.4333 1.3064 0.9754 0.9754 0.7122 0.7122 0.8203 0.8003 0.8003 0.7217 0.7217 0.5625 0.0173 0.5024 0.4284 0.4015 0.3801 0.3644 0.3491 0.3491 0.1363 0.1533 0.1611 0.3131 0.1821 0.2047 0.2125 0.2125 0.2331 0.2503 0.2503 0.2888 0.2799 0.2799 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47984343 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.12684391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44474777 PAW double counting = 61698.86238388 -60077.71728458 entropy T*S EENTRO = 0.00130363 eigenvalues EBANDS = -2579.02863468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83052170 eV energy without entropy = -417.83182533 energy(sigma->0) = -417.83095624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6993 total energy-change (2. order) :-0.1117213E-02 (-0.1665041E-05) number of electron 674.0000007 magnetization -0.0290683 augmentation part 200.1768144 magnetization -0.0108159 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.054418 electrons x Angstroem Tr[quadrupol] -14398.587749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 1.782333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90443E-02 rms(broyden)= 0.90442E-02 rms(prec ) = 0.12345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 11.0423 6.0289 2.6102 2.6102 1.6773 1.6773 1.7790 1.7790 1.3774 1.3774 0.9879 0.9879 0.6846 0.6846 0.8025 0.8025 0.8706 0.8168 0.8168 0.5890 0.5890 0.0173 0.4940 0.4173 0.3968 0.1353 0.3748 0.3460 0.3460 0.1544 0.1611 0.1823 0.2069 0.2128 0.2128 0.3153 0.2363 0.3008 0.2458 0.2488 0.2667 0.2667 0.2880 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43444864 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.32054769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44503208 PAW double counting = 61698.48463073 -60077.33759857 entropy T*S EENTRO = 0.00129671 eigenvalues EBANDS = -2578.79286358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83163891 eV energy without entropy = -417.83293562 energy(sigma->0) = -417.83207115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6850 total energy-change (2. order) :-0.1414219E-02 (-0.1409816E-05) number of electron 674.0000007 magnetization -0.0071289 augmentation part 200.1763600 magnetization 0.0053292 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.053290 electrons x Angstroem Tr[quadrupol] -14398.575613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 1.745388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68786E-02 rms(broyden)= 0.68785E-02 rms(prec ) = 0.95654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 10.6438 5.5895 2.9367 2.1972 1.3563 1.3563 1.5085 1.5085 1.3448 1.1127 1.1127 0.9041 0.9041 0.8947 0.8947 0.7141 0.5958 0.5958 0.0389 0.5130 0.4725 0.4123 0.1410 0.3841 0.3619 0.3619 0.1605 0.1809 0.1809 0.2013 0.3095 0.3095 0.3082 0.2861 0.2861 0.2251 0.2390 0.2390 0.2604 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39750743 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.35765638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44532776 PAW double counting = 61698.17509684 -60077.02578824 entropy T*S EENTRO = 0.00129735 eigenvalues EBANDS = -2578.72280064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83305313 eV energy without entropy = -417.83435048 energy(sigma->0) = -417.83348558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7131 total energy-change (2. order) :-0.1065031E-02 (-0.2350007E-05) number of electron 674.0000007 magnetization -0.0038029 augmentation part 200.1763294 magnetization 0.0009768 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.052061 electrons x Angstroem Tr[quadrupol] -14398.542498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 2.015808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18478E-02 rms(broyden)= 0.18460E-02 rms(prec ) = 0.24096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 10.8523 5.6713 3.2114 2.1929 1.7934 1.3692 1.3692 1.4048 1.4048 1.1502 1.1502 0.9027 0.9027 0.9147 0.9147 0.7585 0.6119 0.5797 0.5797 0.0393 0.4968 0.4206 0.1400 0.3931 0.3685 0.3685 0.1603 0.1807 0.1807 0.3502 0.2017 0.3031 0.3031 0.3083 0.2886 0.2886 0.2254 0.2600 0.2406 0.2406 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66793126 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399876.77821972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44466751 PAW double counting = 61698.02077140 -60076.87170327 entropy T*S EENTRO = 0.00127547 eigenvalues EBANDS = -2579.57280356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83411816 eV energy without entropy = -417.83539363 energy(sigma->0) = -417.83454332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6459 total energy-change (2. order) :-0.4569640E-03 (-0.5929057E-06) number of electron 674.0000007 magnetization 0.0021516 augmentation part 200.1763797 magnetization 0.0055326 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.049557 electrons x Angstroem Tr[quadrupol] -14398.565738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 1.770990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10258E-02 rms(broyden)= 0.10254E-02 rms(prec ) = 0.12840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 10.9670 5.8168 3.2888 2.1999 1.9127 1.3856 1.3856 1.4061 1.4061 1.1586 1.1586 0.9030 0.9030 0.9389 0.9389 0.8117 0.6944 0.0383 0.5786 0.5786 0.4884 0.4884 0.1404 0.3970 0.3808 0.3640 0.3640 0.1603 0.1809 0.1809 0.2016 0.2197 0.3269 0.3073 0.3073 0.3033 0.2832 0.2832 0.2391 0.2391 0.2550 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42312096 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.41358230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44553160 PAW double counting = 61697.82673071 -60076.67781445 entropy T*S EENTRO = 0.00127936 eigenvalues EBANDS = -2578.69380376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83457513 eV energy without entropy = -417.83585449 energy(sigma->0) = -417.83500158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5507 total energy-change (2. order) :-0.1437847E-03 (-0.2596739E-06) number of electron 674.0000007 magnetization 0.0026668 augmentation part 200.1764485 magnetization 0.0043286 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.048650 electrons x Angstroem Tr[quadrupol] -14398.650071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 3.190126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61227E-03 rms(broyden)= 0.61166E-03 rms(prec ) = 0.75545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 11.0905 5.8718 3.2583 2.2170 1.8950 1.3797 1.3797 1.4785 1.4785 1.3433 1.0924 1.0924 0.9046 0.9046 0.9025 0.9025 0.7724 0.6291 0.0361 0.5553 0.5078 0.5078 0.4203 0.1405 0.3939 0.3826 0.1604 0.1810 0.1810 0.3596 0.3456 0.2036 0.2149 0.3068 0.3068 0.3114 0.2398 0.2398 0.2556 0.2854 0.2854 0.2802 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84225951 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.66025898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44619616 PAW double counting = 61697.64223596 -60076.49288592 entropy T*S EENTRO = 0.00129390 eigenvalues EBANDS = -2579.86752231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83471891 eV energy without entropy = -417.83601281 energy(sigma->0) = -417.83515021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4084 total energy-change (2. order) :-0.1967662E-03 (-0.1028376E-06) number of electron 674.0000007 magnetization 0.0012690 augmentation part 200.1764531 magnetization 0.0024427 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.047676 electrons x Angstroem Tr[quadrupol] -14398.692776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 3.837477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71882E-03 rms(broyden)= 0.71832E-03 rms(prec ) = 0.97243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 11.0964 5.9980 3.3688 2.2155 2.0200 1.8433 1.3831 1.3831 1.3885 1.3885 1.1261 1.1261 0.9176 0.9176 0.9224 0.9224 0.7918 0.6739 0.0363 0.5933 0.5933 0.5038 0.4575 0.1399 0.4201 0.1606 0.3860 0.3589 0.3589 0.1790 0.1815 0.2000 0.2072 0.2389 0.2389 0.2363 0.2563 0.3248 0.3061 0.3061 0.3088 0.2873 0.2873 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.48961327 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399877.82202795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44626569 PAW double counting = 61697.64733354 -60076.49792379 entropy T*S EENTRO = 0.00128865 eigenvalues EBANDS = -2580.35342785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83491568 eV energy without entropy = -417.83620433 energy(sigma->0) = -417.83534523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4485 total energy-change (2. order) :-0.1856586E-03 (-0.1082795E-06) number of electron 674.0000007 magnetization 0.0027179 augmentation part 200.1764511 magnetization 0.0037525 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.046352 electrons x Angstroem Tr[quadrupol] -14398.719400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 4.007480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71700E-03 rms(broyden)= 0.71650E-03 rms(prec ) = 0.94476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 8.5454 3.7278 2.1498 1.9991 1.7402 1.4687 1.4687 1.5298 1.3726 1.1822 0.9809 0.9809 0.7920 0.7920 0.7090 0.6902 0.0315 0.6116 0.5592 0.5375 0.4189 0.3951 0.3734 0.3734 0.1605 0.1710 0.1834 0.1911 0.2052 0.3445 0.2296 0.2366 0.2514 0.2596 0.3032 0.3032 0.2961 0.2961 0.2892 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65961962 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399878.10546681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44655208 PAW double counting = 61697.66197745 -60076.51249915 entropy T*S EENTRO = 0.00129120 eigenvalues EBANDS = -2580.24053847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83510133 eV energy without entropy = -417.83639253 energy(sigma->0) = -417.83553173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8603376E-05 (-0.4416496E-07) number of electron 674.0000007 magnetization 0.0027179 augmentation part 200.1764511 magnetization 0.0037525 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.045569 electrons x Angstroem Tr[quadrupol] -14398.736312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 4.075762 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72790393 Ewald energy TEWEN = 350005.30332944 -Hartree energ DENC = -399878.32795967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44699006 PAW double counting = 61697.65099595 -60076.50197168 entropy T*S EENTRO = 0.00128947 eigenvalues EBANDS = -2580.08632075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83510994 eV energy without entropy = -417.83639941 energy(sigma->0) = -417.83553976 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9280 2 -73.9246 3 -73.9305 4 -73.9190 5 -73.9294 6 -73.9057 7 -73.9241 8 -73.9289 9 -73.9042 10 -73.9211 11 -73.9201 12 -73.9207 13 -73.9072 14 -73.9162 15 -73.9233 16 -73.9111 17 -74.4381 18 -74.4347 19 -74.4440 20 -74.4302 21 -74.4344 22 -74.4336 23 -74.4343 24 -74.4115 25 -74.4409 26 -74.4461 27 -74.4291 28 -74.4136 29 -74.4530 30 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171 -3.3552 1.00000 172 -3.3492 1.00000 173 -3.3463 1.00000 174 -3.3446 1.00000 175 -3.3040 1.00000 176 -3.2945 1.00000 177 -3.2867 1.00000 178 -3.2775 1.00000 179 -3.2723 1.00000 180 -3.2708 1.00000 181 -3.2696 1.00000 182 -3.2667 1.00000 183 -3.2659 1.00000 184 -3.2622 1.00000 185 -3.2612 1.00000 186 -3.2591 1.00000 187 -3.2556 1.00000 188 -3.2527 1.00000 189 -3.2505 1.00000 190 -3.2482 1.00000 191 -3.2427 1.00000 192 -3.2378 1.00000 193 -3.2372 1.00000 194 -3.2226 1.00000 195 -3.1353 1.00000 196 -3.1329 1.00000 197 -3.1278 1.00000 198 -3.1253 1.00000 199 -3.1213 1.00000 200 -3.1170 1.00000 201 -3.0823 1.00000 202 -3.0732 1.00000 203 -3.0665 1.00000 204 -3.0523 1.00000 205 -3.0473 1.00000 206 -3.0299 1.00000 207 -3.0081 1.00000 208 -2.9722 1.00000 209 -2.9708 1.00000 210 -2.9617 1.00000 211 -2.9473 1.00000 212 -2.9441 1.00000 213 -2.9379 1.00000 214 -2.9296 1.00000 215 -2.9190 1.00000 216 -2.8844 1.00000 217 -2.8377 1.00000 218 -2.5643 1.00000 219 -2.5600 1.00000 220 -2.5582 1.00000 221 -2.5549 1.00000 222 -2.5502 1.00000 223 -2.5462 1.00000 224 -2.4945 1.00000 225 -2.4921 1.00000 226 -2.4917 1.00000 227 -2.4876 1.00000 228 -2.4856 1.00000 229 -2.4833 1.00000 230 -2.4427 1.00000 231 -2.4402 1.00000 232 -2.4353 1.00000 233 -2.3806 1.00000 234 -2.3728 1.00000 235 -2.3498 1.00000 236 -2.2954 1.00000 237 -2.2920 1.00000 238 -2.2885 1.00000 239 -2.2833 1.00000 240 -2.2818 1.00000 241 -2.2695 1.00000 242 -2.2563 1.00000 243 -2.2027 1.00000 244 -2.1987 1.00000 245 -2.1971 1.00000 246 -2.1927 1.00000 247 -2.1338 1.00000 248 -2.0878 1.00000 249 -1.9233 1.00000 250 -1.9148 1.00000 251 -1.9118 1.00000 252 -1.8932 1.00000 253 -1.8917 1.00000 254 -1.8892 1.00000 255 -1.8478 1.00000 256 -1.8392 1.00000 257 -1.8375 1.00000 258 -1.8219 1.00000 259 -1.8146 1.00000 260 -1.8116 1.00000 261 -1.8086 1.00000 262 -1.8043 1.00000 263 -1.7804 1.00000 264 -1.7790 1.00000 265 -1.7758 1.00000 266 -1.7742 1.00000 267 -1.7711 1.00000 268 -1.7638 1.00000 269 -1.6208 1.00000 270 -1.6145 1.00000 271 -1.6124 1.00000 272 -1.5975 1.00000 273 -1.5879 1.00000 274 -1.5842 1.00000 275 -1.5530 1.00000 276 -1.5476 1.00000 277 -1.5350 1.00000 278 -1.5300 1.00000 279 -1.5201 1.00000 280 -1.5020 1.00000 281 -1.4862 1.00000 282 -1.4795 1.00000 283 -1.4767 1.00000 284 -1.4722 1.00000 285 -1.4598 1.00000 286 -1.4534 1.00000 287 -1.4510 1.00000 288 -1.3382 1.00000 289 -1.3330 1.00000 290 -1.3231 1.00000 291 -1.3178 1.00000 292 -1.3151 1.00000 293 -1.3122 1.00000 294 -1.2996 1.00000 295 -1.2193 1.00000 296 -1.2140 1.00000 297 -1.2052 1.00000 298 -1.0306 1.00000 299 -1.0268 1.00000 300 -0.9951 1.00000 301 -0.8263 1.00000 302 -0.8174 1.00000 303 -0.8010 1.00000 304 -0.7957 1.00000 305 -0.7919 1.00000 306 -0.7892 1.00000 307 -0.7405 1.00000 308 -0.7379 1.00000 309 -0.7045 1.00000 310 -0.6064 1.00000 311 -0.6000 1.00000 312 -0.5982 1.00000 313 -0.5892 1.00000 314 -0.5834 1.00000 315 -0.5283 1.00000 316 -0.4887 1.00000 317 -0.4788 1.00000 318 -0.4267 1.00002 319 -0.3992 1.00034 320 -0.3968 1.00044 321 -0.3907 1.00079 322 -0.2898 0.90451 323 -0.2858 0.86307 324 -0.2409 0.18207 325 -0.2366 0.13109 326 -0.2268 0.04225 327 -0.2220 0.01279 328 -0.2195 0.00048 329 -0.2160 -0.01285 330 -0.2149 -0.01662 331 -0.2134 -0.02066 332 -0.2112 -0.02574 333 -0.2100 -0.02793 334 -0.2055 -0.03348 335 -0.1894 -0.03019 336 -0.1630 -0.00880 337 -0.1610 -0.00777 338 -0.1596 -0.00707 339 -0.0206 -0.00000 340 -0.0059 -0.00000 341 -0.0028 -0.00000 342 0.0032 -0.00000 343 0.0154 -0.00000 344 0.0181 -0.00000 345 0.0190 -0.00000 346 0.0215 -0.00000 347 0.0362 -0.00000 348 0.0371 -0.00000 349 0.0385 -0.00000 350 0.0437 -0.00000 351 0.0457 -0.00000 352 0.0481 -0.00000 353 0.1642 -0.00000 354 0.3087 -0.00000 355 0.3142 -0.00000 356 0.3216 -0.00000 357 0.3431 -0.00000 358 0.3439 -0.00000 359 0.3471 -0.00000 360 0.4338 -0.00000 361 0.6805 -0.00000 362 0.6863 -0.00000 363 0.7267 -0.00000 364 1.4644 0.00000 365 1.7990 0.00000 366 1.8007 0.00000 367 1.8035 0.00000 368 1.8053 0.00000 369 1.8061 0.00000 370 1.8069 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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) -37.64505 E6 (eV) : -19.8944 E8 (eV) : -17.7507 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385673.34715384911.55750************ -250.22467 223.62371 157.30598 Hartree395842.08912395228.10301************ -118.98211 161.76686 177.96847 E(xc) -2990.43377 -2991.02841 -3010.21534 -0.52442 0.22556 -0.18444 Local ************************799583.85530 343.73654 -380.11773 -341.66258 n-local 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-.182E+01 -.235E-04 -.115E-02 0.756E-02 ----------------------------------------------------------------------------------------------- -.258E+02 0.598E+01 0.235E+02 0.554E-12 0.142E-12 0.819E-11 0.258E+02 -.597E+01 -.223E+02 -.475E-03 -.149E-02 -.118E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06402 6.39227 29.04780 -0.001853 0.001964 -0.064686 9.67903 8.79123 29.04600 0.000543 -0.003046 -0.061576 8.29401 6.39258 29.04684 0.001457 0.001804 -0.069930 6.90714 8.79308 29.04283 -0.000801 0.000886 -0.078828 12.45076 3.99092 0.00112 -0.001694 -0.001247 -0.055367 11.06467 1.59167 29.04698 -0.006722 -0.001383 -0.076776 9.67956 3.99061 29.04503 -0.000572 -0.002916 -0.078153 2.75016 1.59196 0.00247 -0.003145 0.000054 -0.058441 15.22128 8.79354 29.04297 0.000010 0.006841 -0.072563 13.83526 6.39188 29.04908 -0.000983 0.004762 -0.058352 12.45033 8.79181 29.04486 0.000861 0.001282 -0.074032 5.52074 6.39247 29.04608 0.002005 0.002885 -0.062678 8.29394 1.58969 29.04613 0.006512 -0.001044 -0.077590 6.90720 3.99025 29.04602 0.003633 0.000358 -0.058090 5.52081 1.58991 29.05225 0.003397 -0.002549 -0.060159 4.13428 3.99038 0.00064 -0.000175 0.000879 -0.069581 12.45077 7.18946 2.28186 0.000252 -0.008061 0.044477 11.06694 4.79080 2.28247 0.007109 0.002762 0.036947 9.68025 7.19039 2.28419 0.001409 -0.000902 0.055478 13.84020 4.78864 2.29366 0.015641 -0.012923 0.085807 11.06445 9.59049 2.28262 -0.006973 -0.000573 0.043097 4.13713 2.39371 2.29744 -0.010807 0.014606 0.072130 8.29607 9.59254 2.28063 0.007485 0.002531 0.037634 12.46010 2.39444 2.29266 0.029510 0.015772 0.064785 8.29448 4.78999 2.27627 0.004630 0.007359 0.032343 6.90861 7.19222 2.27609 0.005802 0.001738 0.037802 5.52053 4.78952 2.28314 -0.017350 -0.007754 0.066416 15.22230 7.18853 2.27795 0.001536 -0.022886 0.048881 9.68200 2.39011 2.28145 0.009743 -0.006054 0.039540 13.83706 9.59284 2.28062 0.006384 0.005332 0.035944 6.90382 2.39138 2.28220 -0.020462 0.008119 0.044589 16.61038 9.59542 2.27690 0.003908 0.005615 0.032479 5.51214 3.19100 4.55316 -0.011751 -0.003721 0.004630 4.13801 5.58509 4.55204 0.001800 0.008311 0.019059 2.76602 3.19540 4.58122 0.004084 0.007319 0.034679 12.45056 5.58701 4.54305 -0.000262 0.002659 0.026592 6.91090 0.78899 4.53687 0.003498 0.006370 0.017129 11.06921 7.98769 4.53857 0.004606 0.007137 0.016748 4.13602 0.78326 4.54407 -0.000303 0.004219 0.025377 13.84168 7.99167 4.53025 0.001188 0.003588 0.019857 9.68208 5.58302 4.53867 0.001073 0.001378 0.012781 8.29920 3.18051 4.52434 0.000047 0.005217 0.015832 6.91378 5.59422 4.52416 -0.002191 0.002871 0.021671 11.07313 3.18356 4.53661 -0.005165 0.006510 0.024739 8.29368 7.99113 4.53457 -0.001325 0.002178 0.020059 1.36724 0.79204 4.53748 -0.003446 0.002515 0.016832 5.52088 7.99768 4.52184 -0.002231 -0.000810 0.021294 9.68337 0.78872 4.54141 -0.000849 0.004105 0.016634 6.92091 3.98228 6.77854 0.014073 -0.000944 -0.053094 5.52677 1.56364 6.83607 0.000424 0.016279 -0.006528 4.12121 3.98700 6.90377 0.013772 -0.007160 -0.015599 8.29838 1.57839 6.84724 -0.004455 0.017056 -0.001534 5.53471 6.41046 6.80968 -0.003018 -0.012027 0.009330 15.22542 8.78901 6.83893 -0.001031 0.007448 -0.014728 13.82542 6.40394 6.83076 0.003059 -0.000779 -0.002073 12.45371 8.78386 6.84015 -0.000285 0.007065 -0.013045 2.74461 1.56559 6.84777 -0.001852 0.005863 -0.005387 12.43158 3.98579 6.84733 -0.000803 0.002306 -0.011552 11.06637 1.58165 6.84472 -0.009707 0.005486 -0.011796 9.68740 3.98234 6.83817 -0.025276 0.010832 0.008828 9.68206 8.77939 6.84270 -0.004932 0.001941 -0.016005 8.30445 6.38972 6.84155 -0.021592 -0.019987 0.023719 6.91167 8.78561 6.83587 -0.002691 -0.001335 -0.015942 11.06409 6.38569 6.84451 -0.006376 0.004777 -0.016596 7.52268 3.45258 9.38791 -0.075762 0.033956 -0.069923 7.44704 4.99432 9.17179 -0.067108 -0.073490 0.012556 5.25645 4.26864 9.35086 -0.099732 -0.053769 -0.071300 3.98023 5.19459 9.28337 -0.001914 -0.160284 -0.004155 6.95714 4.23478 9.58051 0.064869 0.033979 -0.358986 4.27067 4.26086 9.18442 -0.054490 0.076243 -0.032095 8.64405 4.37651 11.74886 -0.702453 0.109765 0.369212 6.52143 5.63311 12.24370 0.170184 -0.116333 -0.140199 7.19442 4.37288 11.97430 0.788032 0.039056 0.421434 ----------------------------------------------------------------------------------- total drift: -0.000187 0.000150 0.000170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4801567088 eV energy without entropy= -455.4814461808 energy(sigma->0) = -455.48058653 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.793 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.793 12 0.375 0.215 7.203 7.793 13 0.375 0.214 7.205 7.794 14 0.375 0.214 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.215 7.203 7.794 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.839 25 0.366 0.275 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.274 7.200 7.839 29 0.366 0.275 7.195 7.837 30 0.366 0.274 7.196 7.836 31 0.365 0.274 7.201 7.840 32 0.366 0.274 7.196 7.836 33 0.366 0.274 7.196 7.837 34 0.365 0.272 7.198 7.835 35 0.366 0.274 7.192 7.831 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.197 7.838 43 0.367 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.374 0.224 7.215 7.814 50 0.374 0.213 7.210 7.797 51 0.353 0.232 7.175 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.150 0.618 0.347 2.115 66 1.139 0.619 0.341 2.100 67 1.139 0.689 0.337 2.165 68 1.163 0.618 0.345 2.126 69 0.147 0.641 0.000 0.789 70 0.147 0.638 0.000 0.785 71 0.155 0.622 0.000 0.777 72 0.155 0.623 0.000 0.778 73 0.523 0.691 0.108 1.322 -------------------------------------------------- tot 29.42 21.42 462.32 513.15 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 -0.000 -0.000 -0.000 36 -0.000 -0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 -0.000 -0.000 -0.000 -0.000 41 -0.000 -0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 -0.000 -0.000 -0.000 44 -0.000 -0.000 -0.000 -0.000 45 -0.000 -0.000 -0.000 -0.000 46 -0.000 -0.000 -0.000 -0.000 47 -0.000 -0.000 -0.000 -0.000 48 0.000 0.000 0.000 0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7110.072 User time (sec): 5618.606 System time (sec): 1491.466 Elapsed time (sec): 7115.866 Maximum memory used (kb): 224844. Average memory used (kb): N/A Minor page faults: 206094 Major page faults: 0 Voluntary context switches: 4116