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 0.666 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 0.416 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 0.416 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 0.166 0.916 1.000- 6 2.77 8 2.77 2 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.916 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79 20 2.80 11 0.666 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 0.166 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 0.666 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 2.79 14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79 22 2.80 16 0.166 0.416 1.000- 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 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 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 2.77 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.79 10 2.80 21 0.499 0.999 0.078- 37 2.76 39 2.77 38 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 0.250 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.80 23 0.249 0.999 0.078- 46 2.76 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 1.000 0.250 0.079- 44 2.75 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.79 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77 27 2.77 3 2.79 14 2.79 7 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.249 0.499 0.078- 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 2.78 12 2.79 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 13 2.79 9 2.79 11 2.79 31 0.499 0.249 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.79 13 2.79 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.78 4 2.79 9 2.79 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.78 40 2.78 47 2.78 28 2.78 53 2.78 55 2.80 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 17 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.583 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 22 2.76 21 2.77 23 2.77 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 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 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 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 2.76 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.333 0.832 0.156- 19 2.76 26 2.77 43 2.77 23 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.082 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 2.79 54 2.81 63 2.81 48 0.833 0.082 0.156- 47 2.76 42 2.76 32 2.77 40 2.77 44 2.77 30 2.77 29 2.77 46 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 65 2.78 50 2.79 53 2.80 51 2.80 50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80 33 2.80 51 0.165 0.415 0.237- 68 2.66 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81 35 2.81 33 2.84 34 2.84 52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 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 34 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80 39 2.80 58 0.914 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.80 59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.667 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.491 0.357 0.326- 69 0.98 66 1.56 67 2.33 49 2.78 66 0.406 0.517 0.316- 69 0.99 65 1.56 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71 68 0.087 0.531 0.320- 70 0.98 67 1.58 51 2.66 69 0.401 0.441 0.332- 65 0.98 66 0.99 70 0.165 0.436 0.315- 68 0.98 67 1.00 71 0.545 0.460 0.404- 72 0.290 0.590 0.425- 73 0.414 0.460 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665604650 0.666080160 0.999809500 0.415718170 0.915969770 0.999768820 0.415708770 0.666101350 0.999788670 0.165639260 0.916106470 0.999684370 0.915691080 0.416001570 0.999941550 0.915627510 0.166074530 0.999776960 0.665741390 0.415982610 0.999734340 0.165668380 0.166101230 0.999970430 0.915548650 0.916163400 0.999690520 0.915585600 0.666065820 0.999840450 0.665669130 0.916020620 0.999731710 0.165612780 0.666103360 0.999773480 0.665801130 0.165939110 0.999758600 0.415730830 0.415959200 0.999772480 0.415699510 0.165954890 0.999911550 0.165638780 0.415972300 0.999920870 0.749110550 0.749169960 0.078394980 0.749173120 0.499333150 0.078405710 0.499149300 0.749255030 0.078467630 0.999412130 0.499114460 0.078713260 0.499035340 0.999238280 0.078410080 0.248962220 0.249608330 0.078788510 0.249203070 0.999387060 0.078360430 0.999526400 0.249649590 0.078663350 0.499145840 0.499288310 0.078261940 0.249102740 0.749389680 0.078260100 0.248990270 0.499190090 0.078457740 0.999169930 0.749040940 0.078316560 0.749272590 0.249260720 0.078381240 0.749036290 0.999424520 0.078362810 0.498718150 0.249413730 0.078409770 0.999019040 0.999603220 0.078273750 0.331543070 0.332595690 0.156516530 0.083008900 0.581811760 0.156562090 0.083558570 0.333040700 0.157324510 0.832592140 0.582236310 0.156149540 0.582884580 0.082443680 0.155930790 0.582987370 0.832224410 0.156017920 0.332842000 0.081859690 0.156143180 0.832900690 0.832529780 0.155771170 0.583017980 0.581829580 0.156060180 0.583488620 0.331557100 0.155574770 0.332799430 0.582850110 0.155650310 0.833386600 0.331910190 0.155924390 0.332521500 0.832449610 0.155945920 0.082556390 0.082683690 0.155935050 0.082098570 0.833040560 0.155555690 0.832860210 0.082357380 0.156157050 0.417955940 0.414891130 0.233339840 0.417959180 0.162925860 0.235031240 0.165416020 0.415030190 0.237381050 0.666932220 0.164633070 0.235524120 0.166191510 0.667561890 0.234416740 0.916269260 0.915457220 0.235250800 0.914315040 0.666997140 0.234987550 0.666571870 0.914976570 0.235244800 0.166685850 0.163092440 0.235327040 0.914363360 0.415296310 0.235362030 0.916388900 0.164931330 0.235378560 0.666926460 0.414964780 0.235261560 0.416767220 0.914481050 0.235316830 0.416849710 0.665511930 0.235446520 0.166514880 0.915111260 0.235140090 0.666027020 0.665252640 0.235387510 0.490701980 0.357004630 0.325721500 0.406331140 0.516913870 0.316472910 0.251809450 0.439977120 0.322307120 0.087403880 0.530912100 0.320022300 0.400887960 0.440869230 0.332458990 0.165379240 0.436021400 0.315301970 0.545388520 0.459501490 0.404294760 0.290441980 0.590363060 0.424529220 0.413926360 0.460258020 0.411855060 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 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) 0.66560465 0.66608016 0.99980950 0.41571817 0.91596977 0.99976882 0.41570877 0.66610135 0.99978867 0.16563926 0.91610647 0.99968437 0.91569108 0.41600157 0.99994155 0.91562751 0.16607453 0.99977696 0.66574139 0.41598261 0.99973434 0.16566838 0.16610123 0.99997043 0.91554865 0.91616340 0.99969052 0.91558560 0.66606582 0.99984045 0.66566913 0.91602062 0.99973171 0.16561278 0.66610336 0.99977348 0.66580113 0.16593911 0.99975860 0.41573083 0.41595920 0.99977248 0.41569951 0.16595489 0.99991155 0.16563878 0.41597230 0.99992087 0.74911055 0.74916996 0.07839498 0.74917312 0.49933315 0.07840571 0.49914930 0.74925503 0.07846763 0.99941213 0.49911446 0.07871326 0.49903534 0.99923828 0.07841008 0.24896222 0.24960833 0.07878851 0.24920307 0.99938706 0.07836043 0.99952640 0.24964959 0.07866335 0.49914584 0.49928831 0.07826194 0.24910274 0.74938968 0.07826010 0.24899027 0.49919009 0.07845774 0.99916993 0.74904094 0.07831656 0.74927259 0.24926072 0.07838124 0.74903629 0.99942452 0.07836281 0.49871815 0.24941373 0.07840977 0.99901904 0.99960322 0.07827375 0.33154307 0.33259569 0.15651653 0.08300890 0.58181176 0.15656209 0.08355857 0.33304070 0.15732451 0.83259214 0.58223631 0.15614954 0.58288458 0.08244368 0.15593079 0.58298737 0.83222441 0.15601792 0.33284200 0.08185969 0.15614318 0.83290069 0.83252978 0.15577117 0.58301798 0.58182958 0.15606018 0.58348862 0.33155710 0.15557477 0.33279943 0.58285011 0.15565031 0.83338660 0.33191019 0.15592439 0.33252150 0.83244961 0.15594592 0.08255639 0.08268369 0.15593505 0.08209857 0.83304056 0.15555569 0.83286021 0.08235738 0.15615705 0.41795594 0.41489113 0.23333984 0.41795918 0.16292586 0.23503124 0.16541602 0.41503019 0.23738105 0.66693222 0.16463307 0.23552412 0.16619151 0.66756189 0.23441674 0.91626926 0.91545722 0.23525080 0.91431504 0.66699714 0.23498755 0.66657187 0.91497657 0.23524480 0.16668585 0.16309244 0.23532704 0.91436336 0.41529631 0.23536203 0.91638890 0.16493133 0.23537856 0.66692646 0.41496478 0.23526156 0.41676722 0.91448105 0.23531683 0.41684971 0.66551193 0.23544652 0.16651488 0.91511126 0.23514009 0.66602702 0.66525264 0.23538751 0.49070198 0.35700463 0.32572150 0.40633114 0.51691387 0.31647291 0.25180945 0.43997712 0.32230712 0.08740388 0.53091210 0.32002230 0.40088796 0.44086923 0.33245899 0.16537924 0.43602140 0.31530197 0.54538852 0.45950149 0.40429476 0.29044198 0.59036306 0.42452922 0.41392636 0.46025802 0.41185506 position of ions in cartesian coordinates (Angst): 11.07187411 6.39539328 29.04687576 9.68665826 8.79471761 29.04569390 8.30142097 6.39559674 29.04627059 6.91481621 8.79603014 29.04324043 12.45825919 3.99425445 29.05071213 11.07209637 1.59457074 29.04593039 9.68698689 3.99407241 29.04469218 2.75752259 1.59482710 29.05155116 15.22930213 8.79657676 29.04341910 13.84330838 6.39525560 29.04777493 12.45812141 8.79520585 29.04461577 5.52864292 6.39561604 29.04582929 8.30154561 1.59327050 29.04539699 6.91501507 3.99384764 29.04580024 5.52878147 1.59342201 29.04984055 4.14234217 3.99397342 29.05011132 12.45829981 7.19318307 2.27756312 11.07403567 4.79436570 2.27787485 9.68747604 7.19399987 2.27967378 13.84719823 4.79226594 2.28680992 11.07198219 9.59422329 2.27800181 4.14391048 2.39662361 2.28899611 8.30294158 9.59565180 2.27655936 12.46556912 2.39701977 2.28535992 8.30175969 4.79393517 2.27369799 6.91598128 7.19529272 2.27364453 5.52776545 4.79299210 2.27938645 15.22996790 7.19194428 2.27528483 9.68887450 2.39328602 2.27716394 13.84475011 9.59601148 2.27662850 6.91185071 2.39475515 2.27799280 16.61727444 9.59772727 2.27404110 5.51951237 3.19342981 4.54718244 4.14555571 5.58628712 4.54850607 2.77259993 3.19770259 4.57065621 12.45846351 5.59036346 4.53652049 6.91940539 0.79158604 4.53016528 11.07691692 7.99063344 4.53269662 4.14397102 0.78597884 4.53633572 13.84937369 7.99356546 4.52552793 9.68920510 5.58645822 4.53392437 8.30705008 3.18345775 4.51982204 6.92071434 5.59625688 4.52201666 11.07960131 3.18684796 4.52997934 8.30127529 7.99279571 4.53060484 1.37364732 0.79389051 4.53028904 5.52813723 7.99846973 4.51926772 9.69038177 0.79075743 4.53673868 6.93376385 3.98359252 6.77908476 5.53704292 1.56433867 6.82822400 4.13464992 3.98492771 6.89649165 8.30684593 1.58073051 6.84254336 5.54314452 6.40962017 6.81037130 15.23337678 8.78979634 6.83460275 13.83438454 6.40419770 6.82695470 12.46234236 8.78518136 6.83442844 2.75212410 1.56593809 6.83681771 12.43962931 3.98748287 6.83783425 11.07420055 1.58359426 6.83831449 9.69448336 3.98429968 6.83491535 9.69003633 8.78042361 6.83652108 8.31080304 6.38993740 6.84028889 6.91900723 8.78647459 6.83138636 11.07196957 6.38744782 6.83857451 7.41940100 3.42779315 9.46299464 7.37043881 4.96316763 9.19430081 5.23077728 4.22445658 9.36379867 3.91212269 5.09757216 9.29741915 6.88854116 4.23302221 9.65873497 4.25060586 4.18647559 9.16028218 8.59389141 4.41192054 11.74573723 6.49274920 5.66839275 12.33359706 7.14057739 4.41918439 11.96538216 -------------------------------------------------------------------------------------------------------- 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 4731 (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) : 0.4216707E+04 (-0.2538273E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.633695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011055 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114011 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400419.22453627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72327486 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00225417 eigenvalues EBANDS = 2460.16787970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.70663124 eV energy without entropy = 4216.70888541 energy(sigma->0) = 4216.70738263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4322948E+04 (-0.3925179E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.633695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011055 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114011 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400419.22453627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72327486 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00423596 eigenvalues EBANDS = -1862.78629096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.24104929 eV energy without entropy = -106.24528526 energy(sigma->0) = -106.24246128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3207129E+03 (-0.3002095E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.633695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011055 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114011 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400419.22453627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72327486 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01450972 eigenvalues EBANDS = -2183.50949877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.95398334 eV energy without entropy = -426.96849307 energy(sigma->0) = -426.95881992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8519401E+01 (-0.8412890E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.633695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011055 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114011 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400419.22453627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72327486 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01492018 eigenvalues EBANDS = -2192.02930975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47338387 eV energy without entropy = -435.48830405 energy(sigma->0) = -435.47835726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2886435E+00 (-0.2879502E+00) number of electron 674.0000009 magnetization 69.8796994 augmentation part 188.3516087 magnetization 53.6157313 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.633695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99736E+01 rms(broyden)= 0.99732E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114011 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400419.22453627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72327486 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01494199 eigenvalues EBANDS = -2192.31797511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76202741 eV energy without entropy = -435.77696940 energy(sigma->0) = -435.76700807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4647276E+02 (-0.1073416E+02) number of electron 674.0000009 magnetization 67.2578052 augmentation part 199.6845331 magnetization 50.7118877 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.874572 electrons x Angstroem Tr[quadrupol] -14386.718603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022376 eV added-field ion interaction 44.384888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73577E+01 rms(broyden)= 0.73568E+01 rms(prec ) = 0.79130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.01470644 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399559.41976841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.55162531 PAW double counting = 52087.56955581 -50379.62085713 entropy T*S EENTRO = 0.01743020 eigenvalues EBANDS = -2964.95116048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.28926496 eV energy without entropy = -389.30669516 energy(sigma->0) = -389.29507502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4278487E+03 (-0.4458810E+02) number of electron 674.0000009 magnetization 65.7781619 augmentation part 180.9860252 magnetization 45.9770639 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.884479 electrons x Angstroem Tr[quadrupol] -14389.506821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.386564 eV added-field ion interaction -493.174496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14911E+02 rms(broyden)= 0.14911E+02 rms(prec ) = 0.20212E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5858 1.0226 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 859.09113426 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400487.77241967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.36855004 PAW double counting = 55810.08949489 -54132.95696412 entropy T*S EENTRO = 0.00588561 eigenvalues EBANDS = -1885.51288744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -817.13800313 eV energy without entropy = -817.14388874 energy(sigma->0) = -817.13996500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.3217959E+03 (-0.1178663E+02) number of electron 674.0000009 magnetization 62.7745105 augmentation part 195.5920418 magnetization 50.8249303 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.210713 electrons x Angstroem Tr[quadrupol] -14404.820278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.142976 eV added-field ion interaction 118.790541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90023E+01 rms(broyden)= 0.90020E+01 rms(prec ) = 0.10192E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 1.3919 0.3405 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1472.29976047 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400197.06548341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.83405694 PAW double counting = 57680.25786794 -56027.01285388 entropy T*S EENTRO = -0.00867865 eigenvalues EBANDS = -2443.19596728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.34209458 eV energy without entropy = -495.33341593 energy(sigma->0) = -495.33920170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.8866611E+02 (-0.6984021E+01) number of electron 674.0000009 magnetization 60.1994406 augmentation part 200.8800287 magnetization 48.6766072 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.083557 electrons x Angstroem Tr[quadrupol] -14378.790307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -3.741940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54077E+01 rms(broyden)= 0.54075E+01 rms(prec ) = 0.70530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.7522 0.6050 0.3741 0.1190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91005071 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399506.24537866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28222654 PAW double counting = 60637.96886740 -59017.12243608 entropy T*S EENTRO = -0.01507434 eigenvalues EBANDS = -2896.00344095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.67598208 eV energy without entropy = -406.66090774 energy(sigma->0) = -406.67095730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1376952E+02 (-0.4051678E+01) number of electron 674.0000009 magnetization 58.5900267 augmentation part 200.2532671 magnetization 43.6815815 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.143422 electrons x Angstroem Tr[quadrupol] -14402.022183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.134404 eV added-field ion interaction -83.199025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44371E+01 rms(broyden)= 0.44369E+01 rms(prec ) = 0.62030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6832 1.8985 0.5699 0.4522 0.3727 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.31876602 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400085.72210822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14564859 PAW double counting = 61389.48325271 -59763.77448982 entropy T*S EENTRO = -0.01328204 eigenvalues EBANDS = -2230.89344915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.90645862 eV energy without entropy = -392.89317657 energy(sigma->0) = -392.90203127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) : 0.1186986E+02 (-0.2082374E+01) number of electron 674.0000009 magnetization 57.0366964 augmentation part 199.7316944 magnetization 40.4497856 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.754656 electrons x Angstroem Tr[quadrupol] -14415.232002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016661 eV added-field ion interaction -24.789513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39671E+01 rms(broyden)= 0.39669E+01 rms(prec ) = 0.49454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.1483 0.6237 0.4281 0.4281 0.1236 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.84602081 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400322.87756958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.03234240 PAW double counting = 61866.83979410 -60242.60321697 entropy T*S EENTRO = -0.01559392 eigenvalues EBANDS = -2040.80757392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.03659377 eV energy without entropy = -381.02099985 energy(sigma->0) = -381.03139580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10003 total energy-change (2. order) : 0.5906029E+01 (-0.7360056E+00) number of electron 674.0000009 magnetization 55.9401874 augmentation part 200.6476129 magnetization 40.1301743 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174971 electrons x Angstroem Tr[quadrupol] -14405.693165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction 6.269611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25829E+01 rms(broyden)= 0.25820E+01 rms(prec ) = 0.32112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0779 0.6013 0.6013 0.4108 0.4108 0.1232 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92090994 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400109.07764599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.24183712 PAW double counting = 62513.84482534 -60897.74566627 entropy T*S EENTRO = -0.00387010 eigenvalues EBANDS = -2268.86015770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.13056436 eV energy without entropy = -375.12669426 energy(sigma->0) = -375.12927432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.5080066E+00 (-0.2955036E+00) number of electron 674.0000009 magnetization 55.2566513 augmentation part 200.9037100 magnetization 39.3104484 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.462299 electrons x Angstroem Tr[quadrupol] -14400.419462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006252 eV added-field ion interaction 15.185938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21603E+01 rms(broyden)= 0.21602E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6017 2.0819 0.5754 0.5754 0.4395 0.4395 0.1233 0.3451 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.83188033 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399994.46570529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83074420 PAW double counting = 62285.66503602 -60667.69315766 entropy T*S EENTRO = -0.00352642 eigenvalues EBANDS = -2393.33703221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.62255773 eV energy without entropy = -374.61903131 energy(sigma->0) = -374.62138225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.4528769E+00 (-0.1182773E+00) number of electron 674.0000009 magnetization 53.6087504 augmentation part 200.9457292 magnetization 37.7021101 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.547594 electrons x Angstroem Tr[quadrupol] -14397.273113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008772 eV added-field ion interaction 21.255404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13956E+01 rms(broyden)= 0.13955E+01 rms(prec ) = 0.16201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 2.1222 0.8351 0.8351 0.5358 0.4160 0.4160 0.1232 0.2537 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.89882663 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399927.58160495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06361731 PAW double counting = 62266.29719764 -60648.20359335 entropy T*S EENTRO = -0.01190918 eigenvalues EBANDS = -2464.18141827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.16968088 eV energy without entropy = -374.15777169 energy(sigma->0) = -374.16571115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10514 total energy-change (2. order) :-0.5063529E+01 (-0.1459224E+00) number of electron 674.0000009 magnetization 51.3064326 augmentation part 201.1146611 magnetization 35.5893348 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.711316 electrons x Angstroem Tr[quadrupol] -14390.422153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014802 eV added-field ion interaction 25.488153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13822E+01 rms(broyden)= 0.13821E+01 rms(prec ) = 0.16007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6418 2.0437 0.9845 0.9845 0.5536 0.5536 0.3606 0.3606 0.1232 0.2446 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.12554632 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399803.21574316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07452220 PAW double counting = 62331.08470649 -60713.93864077 entropy T*S EENTRO = -0.00955232 eigenvalues EBANDS = -2592.90325156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.23320950 eV energy without entropy = -379.22365718 energy(sigma->0) = -379.23002539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.5343887E+01 (-0.1509703E+00) number of electron 674.0000009 magnetization 48.9735695 augmentation part 200.8465188 magnetization 33.7480527 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.898051 electrons x Angstroem Tr[quadrupol] -14389.900100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023594 eV added-field ion interaction 56.294199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13270E+01 rms(broyden)= 0.13270E+01 rms(prec ) = 0.15987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6544 1.5708 1.5708 0.9786 0.7000 0.7000 0.3730 0.3730 0.1232 0.3562 0.2574 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.92280049 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399797.67266592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08923060 PAW double counting = 62250.41688862 -60631.13526602 entropy T*S EENTRO = -0.01907876 eigenvalues EBANDS = -2633.72820911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.57709677 eV energy without entropy = -384.55801802 energy(sigma->0) = -384.57073719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.4083618E+01 (-0.1532489E+00) number of electron 674.0000009 magnetization 47.0678486 augmentation part 200.4463336 magnetization 32.1685322 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.884007 electrons x Angstroem Tr[quadrupol] -14390.879242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022862 eV added-field ion interaction 42.226191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91706E+00 rms(broyden)= 0.91703E+00 rms(prec ) = 0.10195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 1.8725 1.8725 0.8258 0.6839 0.6839 0.5784 0.3611 0.3611 0.1232 0.2586 0.2251 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.85552458 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399839.98220410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.39849150 PAW double counting = 62126.16869554 -60504.20498978 entropy T*S EENTRO = -0.00469291 eigenvalues EBANDS = -2581.44074327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.66071514 eV energy without entropy = -388.65602222 energy(sigma->0) = -388.65915083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.2877258E+01 (-0.5787044E-01) number of electron 674.0000009 magnetization 44.6905520 augmentation part 200.3769363 magnetization 30.2201003 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.996635 electrons x Angstroem Tr[quadrupol] -14391.311877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029058 eV added-field ion interaction 65.447531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64386E+00 rms(broyden)= 0.64385E+00 rms(prec ) = 0.68264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 1.9720 1.9720 0.8672 0.6647 0.6647 0.6670 0.3937 0.3937 0.3908 0.1232 0.2531 0.2407 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.07066751 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399838.16340628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.25295668 PAW double counting = 62111.34228766 -60489.08949903 entropy T*S EENTRO = -0.00955214 eigenvalues EBANDS = -2607.49063072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.53797302 eV energy without entropy = -391.52842087 energy(sigma->0) = -391.53478897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10825 total energy-change (2. order) :-0.3067802E+01 (-0.5731518E-01) number of electron 674.0000009 magnetization 41.5021619 augmentation part 200.4512257 magnetization 27.8588636 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.110824 electrons x Angstroem Tr[quadrupol] -14390.268715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036098 eV added-field ion interaction 79.574663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67731E+00 rms(broyden)= 0.67731E+00 rms(prec ) = 0.75361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.1030 2.1030 0.8877 0.8877 0.7220 0.7220 0.5700 0.3784 0.3784 0.1232 0.3133 0.2541 0.2338 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.19075979 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399804.87435846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02762115 PAW double counting = 62129.25313979 -60507.74728790 entropy T*S EENTRO = -0.01262102 eigenvalues EBANDS = -2654.99223202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60577536 eV energy without entropy = -394.59315434 energy(sigma->0) = -394.60156835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.3046593E+01 (-0.8792918E-01) number of electron 674.0000009 magnetization 38.4511476 augmentation part 200.5146073 magnetization 25.9531613 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.183677 electrons x Angstroem Tr[quadrupol] -14389.211625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040989 eV added-field ion interaction 81.261936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74508E+00 rms(broyden)= 0.74507E+00 rms(prec ) = 0.85040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.2348 2.2348 1.0652 1.0652 0.7066 0.7066 0.5327 0.3697 0.3697 0.3885 0.1232 0.2894 0.2511 0.2240 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.87314197 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399780.56261385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.99316339 PAW double counting = 62104.02630606 -60482.91298455 entropy T*S EENTRO = -0.01174971 eigenvalues EBANDS = -2681.60683447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.65236787 eV energy without entropy = -397.64061816 energy(sigma->0) = -397.64845130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.2515655E+01 (-0.7657869E-01) number of electron 674.0000009 magnetization 34.2131457 augmentation part 200.4686629 magnetization 22.7900257 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.178656 electrons x Angstroem Tr[quadrupol] -14388.578275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040642 eV added-field ion interaction 63.333940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70072E+00 rms(broyden)= 0.70071E+00 rms(prec ) = 0.80079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 2.9723 2.2048 1.2905 1.2905 0.6728 0.6728 0.5967 0.5967 0.3748 0.3748 0.1232 0.3427 0.2506 0.2369 0.1913 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.94549336 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399778.68091172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26931385 PAW double counting = 62056.61833880 -60435.43580154 entropy T*S EENTRO = -0.01364866 eigenvalues EBANDS = -2666.42001067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.16802328 eV energy without entropy = -400.15437462 energy(sigma->0) = -400.16347372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.3734067E+01 (-0.1286853E+00) number of electron 674.0000009 magnetization 27.9439269 augmentation part 200.3066563 magnetization 18.0590319 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.082545 electrons x Angstroem Tr[quadrupol] -14389.328518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034284 eV added-field ion interaction 54.939611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62988E+00 rms(broyden)= 0.62987E+00 rms(prec ) = 0.72640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 4.5411 2.2317 1.4022 1.4022 0.6776 0.6776 0.6729 0.6729 0.4399 0.3762 0.3762 0.1232 0.3048 0.2542 0.2343 0.1913 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.55752198 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399796.60615205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.54114660 PAW double counting = 61965.23654937 -60343.53203367 entropy T*S EENTRO = -0.01939752 eigenvalues EBANDS = -2641.62892838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.90209037 eV energy without entropy = -403.88269285 energy(sigma->0) = -403.89562453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13086 total energy-change (2. order) :-0.4854652E+01 (-0.2182704E+00) number of electron 674.0000009 magnetization 25.7351782 augmentation part 200.0884448 magnetization 18.6435452 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.837785 electrons x Angstroem Tr[quadrupol] -14390.989996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020534 eV added-field ion interaction 40.018334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76770E+00 rms(broyden)= 0.76768E+00 rms(prec ) = 0.93396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 4.7808 2.2841 1.4238 1.4238 0.6799 0.6799 0.6743 0.6743 0.4547 0.3756 0.3756 0.1232 0.3036 0.2559 0.2340 0.1912 0.1997 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.64999537 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399829.07844289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97948394 PAW double counting = 61824.94113790 -60202.53345284 entropy T*S EENTRO = -0.02727532 eigenvalues EBANDS = -2596.23739158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75674211 eV energy without entropy = -408.72946679 energy(sigma->0) = -408.74765033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.7256262E+00 (-0.2771236E-01) number of electron 674.0000009 magnetization 25.5238728 augmentation part 200.0129130 magnetization 19.4365214 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.800140 electrons x Angstroem Tr[quadrupol] -14393.460452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018730 eV added-field ion interaction 66.867796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68650E+00 rms(broyden)= 0.68650E+00 rms(prec ) = 0.82277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8140 4.7324 2.2648 1.4152 1.4152 0.6802 0.6802 0.6785 0.6785 0.4647 0.3754 0.3754 0.1232 0.3065 0.2565 0.2339 0.2084 0.1912 0.1873 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.50126109 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399847.97502990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43531897 PAW double counting = 61771.47448888 -60148.81290833 entropy T*S EENTRO = -0.02229451 eigenvalues EBANDS = -2604.63240778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48236828 eV energy without entropy = -409.46007377 energy(sigma->0) = -409.47493677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.1458350E+00 (-0.2309879E-02) number of electron 674.0000009 magnetization 25.2309686 augmentation part 200.0085115 magnetization 19.2406826 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.824000 electrons x Angstroem Tr[quadrupol] -14394.356793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019863 eV added-field ion interaction 83.612739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65903E+00 rms(broyden)= 0.65903E+00 rms(prec ) = 0.78107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 4.7325 2.2648 1.4152 1.4152 0.6802 0.6802 0.6785 0.6785 0.4646 0.3754 0.3754 0.1232 0.3065 0.2565 0.2339 0.2083 0.1912 0.1873 0.1947 0.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.24507111 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399849.91476728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27996696 PAW double counting = 61766.77671528 -60144.10356309 entropy T*S EENTRO = -0.02283132 eigenvalues EBANDS = -2619.43799822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62820327 eV energy without entropy = -409.60537195 energy(sigma->0) = -409.62059283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.2299913E+00 (-0.8179569E-03) number of electron 674.0000009 magnetization 26.1108544 augmentation part 200.0058208 magnetization 20.2813095 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.824397 electrons x Angstroem Tr[quadrupol] -14394.713216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019882 eV added-field ion interaction 91.032097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67222E+00 rms(broyden)= 0.67222E+00 rms(prec ) = 0.79914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 4.6738 2.2407 1.3368 1.4001 1.4001 0.6843 0.6843 0.6875 0.6875 0.4537 0.3815 0.3815 0.3500 0.3500 0.1232 0.3047 0.2538 0.2346 0.1913 0.1982 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.66440927 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399850.92861419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07524753 PAW double counting = 61760.73744874 -60138.06867598 entropy T*S EENTRO = -0.02166944 eigenvalues EBANDS = -2625.86554381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85819457 eV energy without entropy = -409.83652513 energy(sigma->0) = -409.85097142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) : 0.4751970E+00 (-0.2012094E-02) number of electron 674.0000009 magnetization 29.1177437 augmentation part 200.0111248 magnetization 22.7509090 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.895240 electrons x Angstroem Tr[quadrupol] -14394.997384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023446 eV added-field ion interaction 104.196862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57807E+00 rms(broyden)= 0.57807E+00 rms(prec ) = 0.65525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 4.6735 2.8130 2.1780 1.3496 1.3496 0.6865 0.6865 0.7440 0.7440 0.4739 0.4739 0.3735 0.3735 0.4178 0.1232 0.3116 0.2683 0.2485 0.2353 0.1913 0.1967 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.82561009 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399849.12856334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44501924 PAW double counting = 61777.37185643 -60154.68428542 entropy T*S EENTRO = -0.02686434 eigenvalues EBANDS = -2640.73497350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38299754 eV energy without entropy = -409.35613320 energy(sigma->0) = -409.37404276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14497 total energy-change (2. order) : 0.7873579E+00 (-0.1976020E-01) number of electron 674.0000009 magnetization 32.3937123 augmentation part 200.0656224 magnetization 24.2646824 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.984506 electrons x Angstroem Tr[quadrupol] -14392.156601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028355 eV added-field ion interaction 79.337937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55337E+00 rms(broyden)= 0.55336E+00 rms(prec ) = 0.62992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 5.4692 5.2319 2.2533 1.3628 1.3628 0.8327 0.8327 0.6846 0.6846 0.6371 0.6371 0.5315 0.3723 0.3723 0.1232 0.3192 0.3192 0.2510 0.2510 0.2344 0.1913 0.1969 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.96177682 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399828.02889901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20461439 PAW double counting = 61830.85101438 -60208.29967053 entropy T*S EENTRO = -0.02125954 eigenvalues EBANDS = -2636.81241946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.59563965 eV energy without entropy = -408.57438011 energy(sigma->0) = -408.58855314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15156 total energy-change (2. order) : 0.1030528E-01 (-0.1842848E-01) number of electron 674.0000009 magnetization 37.0083316 augmentation part 200.0734764 magnetization 27.4029413 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.036138 electrons x Angstroem Tr[quadrupol] -14389.850266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031407 eV added-field ion interaction 64.950160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67285E+00 rms(broyden)= 0.67284E+00 rms(prec ) = 0.76162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 6.9739 5.5203 2.2891 1.3724 1.3724 0.9070 0.9070 0.6817 0.6817 0.6329 0.6329 0.5252 0.3723 0.3723 0.1232 0.3177 0.3177 0.2545 0.2545 0.2346 0.1913 0.1974 0.1626 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.57094753 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399809.54056769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.70762879 PAW double counting = 61853.04150795 -60230.48703502 entropy T*S EENTRO = -0.00894555 eigenvalues EBANDS = -2641.41807370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.58533438 eV energy without entropy = -408.57638883 energy(sigma->0) = -408.58235253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15094 total energy-change (2. order) : 0.1143686E+01 (-0.1777203E-01) number of electron 674.0000009 magnetization 28.5658069 augmentation part 200.0511756 magnetization 18.0039670 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.173958 electrons x Angstroem Tr[quadrupol] -14387.712744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040318 eV added-field ion interaction 63.081479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77083E+00 rms(broyden)= 0.77082E+00 rms(prec ) = 0.81174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 6.9482 2.4355 2.2529 1.3926 1.3926 1.1076 0.8915 0.8915 0.6836 0.6836 0.5948 0.5948 0.5870 0.3719 0.3719 0.1232 0.3250 0.3250 0.2541 0.2541 0.2349 0.1913 0.1964 0.2083 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.69335554 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399785.94453812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.19222447 PAW double counting = 61895.51813432 -60273.00500598 entropy T*S EENTRO = -0.00223367 eigenvalues EBANDS = -2663.44278809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44164822 eV energy without entropy = -407.43941455 energy(sigma->0) = -407.44090366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16135 total energy-change (2. order) :-0.3190607E+01 (-0.7091610E-01) number of electron 674.0000009 magnetization 22.2767387 augmentation part 200.0056547 magnetization 13.8531704 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.860284 electrons x Angstroem Tr[quadrupol] -14393.073366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021651 eV added-field ion interaction 74.460785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59739E+00 rms(broyden)= 0.59738E+00 rms(prec ) = 0.68011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 9.4044 2.2244 1.9479 1.9479 1.4605 1.4605 0.9762 0.9762 0.6814 0.6814 0.5688 0.5688 0.5313 0.5313 0.3720 0.3720 0.1232 0.3269 0.3269 0.2514 0.2514 0.2345 0.1914 0.1983 0.1945 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.09132868 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399847.11069492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87772678 PAW double counting = 61792.68671453 -60169.96828232 entropy T*S EENTRO = -0.01230493 eigenvalues EBANDS = -2613.74594619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63225506 eV energy without entropy = -410.61995013 energy(sigma->0) = -410.62815341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16613 total energy-change (2. order) :-0.1901215E+01 (-0.8320801E-01) number of electron 674.0000009 magnetization 15.1817569 augmentation part 199.9177440 magnetization 9.4373728 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.333769 electrons x Angstroem Tr[quadrupol] -14395.926686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003259 eV added-field ion interaction 13.951409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66697E+00 rms(broyden)= 0.66695E+00 rms(prec ) = 0.78190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 12.2057 2.1549 2.1549 2.1476 1.5632 1.5632 1.0747 1.0747 0.6811 0.6811 0.6080 0.6080 0.5553 0.5553 0.3721 0.3721 0.1232 0.3443 0.3113 0.3006 0.2489 0.2489 0.2349 0.1973 0.1916 0.1916 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60034464 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399915.40762649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21083672 PAW double counting = 61725.31527199 -60102.59194901 entropy T*S EENTRO = -0.02258245 eigenvalues EBANDS = -2485.18696842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53346971 eV energy without entropy = -412.51088726 energy(sigma->0) = -412.52594223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16417 total energy-change (2. order) :-0.1442627E+01 (-0.5511881E-01) number of electron 674.0000009 magnetization 10.3357588 augmentation part 199.8348731 magnetization 7.6434281 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.080280 electrons x Angstroem Tr[quadrupol] -14402.975462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -2.397578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59997E+00 rms(broyden)= 0.59994E+00 rms(prec ) = 0.61941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 13.7028 2.1636 2.1636 2.1169 1.6217 1.6217 1.0801 1.0801 0.6821 0.6821 0.6010 0.6010 0.5345 0.5345 0.3719 0.3719 0.1232 0.3625 0.3157 0.3157 0.2683 0.2493 0.2493 0.2337 0.1627 0.1973 0.1910 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25442855 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400013.87310525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69990805 PAW double counting = 61693.20933712 -60070.66438322 entropy T*S EENTRO = -0.00257003 eigenvalues EBANDS = -2370.14891562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97609710 eV energy without entropy = -413.97352707 energy(sigma->0) = -413.97524043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14924 total energy-change (2. order) :-0.1737378E+01 (-0.1672816E-01) number of electron 674.0000009 magnetization 8.0836504 augmentation part 199.8221362 magnetization 6.4609151 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.320737 electrons x Angstroem Tr[quadrupol] -14406.477197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003010 eV added-field ion interaction -20.105355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50229E+00 rms(broyden)= 0.50228E+00 rms(prec ) = 0.56148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 14.1183 2.1649 2.1649 2.1074 1.6378 1.6378 1.0752 1.0752 0.6826 0.6826 0.5926 0.5926 0.5214 0.5214 0.3715 0.3715 0.1232 0.3470 0.2604 0.2604 0.3044 0.2863 0.2527 0.2382 0.2382 0.1626 0.1970 0.1911 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.54383084 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400060.21956916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03518847 PAW double counting = 61663.49490622 -60040.97736749 entropy T*S EENTRO = 0.01457834 eigenvalues EBANDS = -2306.15424548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71347497 eV energy without entropy = -415.72805331 energy(sigma->0) = -415.71833441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12003 total energy-change (2. order) :-0.1000413E+00 (-0.2918660E-02) number of electron 674.0000009 magnetization 7.0530201 augmentation part 199.8298455 magnetization 5.7486421 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.394266 electrons x Angstroem Tr[quadrupol] -14407.581585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004548 eV added-field ion interaction -30.596229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45124E+00 rms(broyden)= 0.45124E+00 rms(prec ) = 0.53651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 14.5025 2.1862 2.1862 2.0792 1.6569 1.6569 1.0658 1.0658 0.6826 0.6826 0.5759 0.5759 0.5583 0.5583 0.4290 0.4290 0.3722 0.3722 0.1232 0.3411 0.3096 0.2993 0.2493 0.2493 0.2349 0.1627 0.1910 0.1969 0.1949 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.05141810 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400076.33102108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93916599 PAW double counting = 61653.14317429 -60030.66438167 entropy T*S EENTRO = 0.01356941 eigenvalues EBANDS = -2279.51464460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81351626 eV energy without entropy = -415.82708567 energy(sigma->0) = -415.81803940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) : 0.3207551E-01 (-0.1193819E-02) number of electron 674.0000009 magnetization 6.1051716 augmentation part 199.8498232 magnetization 4.9432356 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.424685 electrons x Angstroem Tr[quadrupol] -14407.860738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005276 eV added-field ion interaction -35.490991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40584E+00 rms(broyden)= 0.40584E+00 rms(prec ) = 0.48815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 15.4923 2.2168 2.2168 1.9307 1.7376 1.7376 1.0494 1.0494 0.7781 0.7781 0.6773 0.6773 0.6139 0.6139 0.5769 0.5769 0.3721 0.3721 0.4083 0.1232 0.3367 0.3214 0.2795 0.2495 0.2495 0.2345 0.1973 0.1909 0.1909 0.1627 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.15592737 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400077.33876656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90601907 PAW double counting = 61660.85061567 -60038.52829053 entropy T*S EENTRO = 0.01124384 eigenvalues EBANDS = -2273.38739292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78144075 eV energy without entropy = -415.79268459 energy(sigma->0) = -415.78518870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.1475019E+00 (-0.2143322E-02) number of electron 674.0000009 magnetization 3.6888935 augmentation part 199.8939957 magnetization 2.7229636 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.448315 electrons x Angstroem Tr[quadrupol] -14407.879619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005880 eV added-field ion interaction -38.803328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34275E+00 rms(broyden)= 0.34275E+00 rms(prec ) = 0.41314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 18.2879 2.2032 2.2032 1.7984 1.7984 1.4586 1.4586 1.4814 0.7891 0.7891 0.7669 0.7669 0.6717 0.6717 0.5707 0.5707 0.5190 0.3721 0.3721 0.1232 0.3485 0.3097 0.3097 0.2573 0.2487 0.2487 0.2346 0.1972 0.1910 0.1910 0.1627 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.84298704 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400068.46895359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60057281 PAW double counting = 61690.50886036 -60068.59130895 entropy T*S EENTRO = 0.00912775 eigenvalues EBANDS = -2278.37943138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92894264 eV energy without entropy = -415.93807039 energy(sigma->0) = -415.93198523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12658 total energy-change (2. order) :-0.3076324E+00 (-0.4394012E-02) number of electron 674.0000009 magnetization 2.5197240 augmentation part 199.9816866 magnetization 1.9932369 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.511494 electrons x Angstroem Tr[quadrupol] -14408.467670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007654 eV added-field ion interaction -42.745647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29809E+00 rms(broyden)= 0.29809E+00 rms(prec ) = 0.38120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 19.9509 2.4447 2.4447 1.6897 1.6897 1.5887 1.5887 1.4521 0.8699 0.8699 0.6749 0.6749 0.7141 0.7141 0.5864 0.5864 0.5095 0.5095 0.3722 0.3722 0.1232 0.3268 0.3268 0.2978 0.2501 0.2501 0.2347 0.2406 0.1972 0.1910 0.1910 0.1627 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.89889431 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400056.83600174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05595644 PAW double counting = 61715.39321812 -60093.99383051 entropy T*S EENTRO = 0.00507422 eigenvalues EBANDS = -2285.30908918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23657504 eV energy without entropy = -416.24164926 energy(sigma->0) = -416.23826645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.1102980E+00 (-0.1558654E-02) number of electron 674.0000009 magnetization 1.8931613 augmentation part 200.0204739 magnetization 1.6104228 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.506538 electrons x Angstroem Tr[quadrupol] -14408.372086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007506 eV added-field ion interaction -40.820166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26994E+00 rms(broyden)= 0.26994E+00 rms(prec ) = 0.35327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 21.0368 2.6089 2.6089 1.6705 1.6705 1.6107 1.6107 1.5719 0.9437 0.9437 0.6749 0.6749 0.6950 0.6950 0.6320 0.6320 0.5558 0.5558 0.3722 0.3722 0.1232 0.3389 0.3389 0.3179 0.2841 0.2483 0.2483 0.2347 0.2437 0.1972 0.1910 0.1910 0.1627 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.82452224 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400043.28465064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80592809 PAW double counting = 61715.96344147 -60094.72568499 entropy T*S EENTRO = 0.00388163 eigenvalues EBANDS = -2300.48351414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34687304 eV energy without entropy = -416.35075466 energy(sigma->0) = -416.34816691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.1088143E+00 (-0.8632097E-03) number of electron 674.0000009 magnetization 1.7951410 augmentation part 200.0511098 magnetization 1.6403764 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.460123 electrons x Angstroem Tr[quadrupol] -14407.743053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006194 eV added-field ion interaction -35.706883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23817E+00 rms(broyden)= 0.23817E+00 rms(prec ) = 0.31268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 21.2247 2.6713 2.6713 1.6699 1.6699 1.6667 1.6038 1.6038 0.9678 0.9678 0.6955 0.6955 0.6689 0.6689 0.6514 0.6514 0.5477 0.5477 0.3721 0.3721 0.3638 0.3638 0.1232 0.3113 0.2816 0.2816 0.2494 0.2494 0.2337 0.2337 0.1972 0.1910 0.1910 0.1627 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.93911822 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400022.30612064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57100527 PAW double counting = 61712.71314960 -60091.53918762 entropy T*S EENTRO = 0.00305487 eigenvalues EBANDS = -2326.38591029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45568729 eV energy without entropy = -416.45874216 energy(sigma->0) = -416.45670558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.1104977E+00 (-0.3465930E-03) number of electron 674.0000009 magnetization 1.7617396 augmentation part 200.0615280 magnetization 1.6230062 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.421518 electrons x Angstroem Tr[quadrupol] -14407.238615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005198 eV added-field ion interaction -32.711018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22353E+00 rms(broyden)= 0.22353E+00 rms(prec ) = 0.29523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 21.4883 2.7988 2.7988 1.6790 1.6790 1.8145 1.5586 1.5586 1.0212 1.0212 0.7173 0.7173 0.6608 0.6608 0.7138 0.7138 0.5556 0.5556 0.5067 0.3721 0.3721 0.1232 0.3684 0.3204 0.3204 0.2910 0.2497 0.2497 0.2348 0.2396 0.1627 0.1972 0.1684 0.1909 0.1909 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.93597919 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -400009.24210307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40767638 PAW double counting = 61711.32093520 -60090.14567548 entropy T*S EENTRO = 0.00276582 eigenvalues EBANDS = -2342.39496628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56618494 eV energy without entropy = -416.56895076 energy(sigma->0) = -416.56710688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.9567445E-01 (-0.4468348E-03) number of electron 674.0000009 magnetization 1.7567856 augmentation part 200.0748728 magnetization 1.6142262 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.352223 electrons x Angstroem Tr[quadrupol] -14406.604336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003629 eV added-field ion interaction -19.977284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20206E+00 rms(broyden)= 0.20206E+00 rms(prec ) = 0.26808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 21.9640 2.9508 2.9508 1.9318 1.6968 1.6968 1.4909 1.4909 1.1457 1.1457 0.8051 0.8051 0.7216 0.7216 0.6659 0.6659 0.5769 0.5769 0.4947 0.4947 0.3722 0.3722 0.1232 0.3319 0.3200 0.3200 0.2844 0.2487 0.2487 0.2348 0.2413 0.1972 0.1910 0.1910 0.1627 0.1684 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.67128129 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399987.27017131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23548461 PAW double counting = 61710.36264412 -60089.17630842 entropy T*S EENTRO = 0.00268287 eigenvalues EBANDS = -2377.03667585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66185939 eV energy without entropy = -416.66454227 energy(sigma->0) = -416.66275368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12017 total energy-change (2. order) :-0.1449913E+00 (-0.8757839E-03) number of electron 674.0000009 magnetization 1.6814797 augmentation part 200.1020525 magnetization 1.5067376 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.240532 electrons x Angstroem Tr[quadrupol] -14404.913098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -14.360052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15017E+00 rms(broyden)= 0.15017E+00 rms(prec ) = 0.19725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 22.3218 3.0010 3.0010 1.7090 1.7090 1.9219 1.5837 1.5837 1.2564 1.2564 0.8625 0.8625 0.7187 0.7187 0.6675 0.6675 0.6088 0.6088 0.5541 0.5541 0.3722 0.3722 0.1232 0.3478 0.3361 0.3226 0.2918 0.2743 0.2493 0.2493 0.2348 0.2393 0.1972 0.1910 0.1910 0.1627 0.1684 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.29045010 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399949.28167423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95619036 PAW double counting = 61712.19483648 -60091.03458744 entropy T*S EENTRO = 0.00259827 eigenvalues EBANDS = -2420.48386758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80685073 eV energy without entropy = -416.80944901 energy(sigma->0) = -416.80771683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.1979655E+00 (-0.4790007E-03) number of electron 674.0000009 magnetization 1.5497264 augmentation part 200.1206347 magnetization 1.3538924 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.149558 electrons x Angstroem Tr[quadrupol] -14403.654520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000654 eV added-field ion interaction -8.036380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12579E+00 rms(broyden)= 0.12579E+00 rms(prec ) = 0.16654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 22.4176 3.1597 3.1597 1.7135 1.7135 1.8641 1.7336 1.7336 1.3816 1.3816 0.8945 0.8945 0.7216 0.7216 0.6678 0.6678 0.6273 0.6273 0.5715 0.5715 0.3722 0.3722 0.4135 0.1232 0.3538 0.3198 0.3198 0.2964 0.2711 0.2492 0.2492 0.2348 0.2398 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61516053 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399921.27881794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66614056 PAW double counting = 61714.54114014 -60093.41628761 entropy T*S EENTRO = 0.00248421 eigenvalues EBANDS = -2454.68383943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00481623 eV energy without entropy = -417.00730044 energy(sigma->0) = -417.00564430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) :-0.1426131E+00 (-0.6595636E-03) number of electron 674.0000009 magnetization 1.4522410 augmentation part 200.1424966 magnetization 1.2323152 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.036415 electrons x Angstroem Tr[quadrupol] -14401.946380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.848059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97668E-01 rms(broyden)= 0.97666E-01 rms(prec ) = 0.13140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 22.2725 3.6556 3.6556 1.7139 1.7139 1.9860 1.9860 1.6628 1.4503 1.4503 0.8889 0.8889 0.7153 0.7153 0.6678 0.6678 0.7068 0.7068 0.5957 0.5957 0.5212 0.3722 0.3722 0.3812 0.1232 0.3364 0.3196 0.3130 0.2895 0.2563 0.2495 0.2495 0.2348 0.2393 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80409762 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399884.68010840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41450121 PAW double counting = 61721.32969099 -60100.26909519 entropy T*S EENTRO = 0.00242225 eigenvalues EBANDS = -2497.29814113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14742934 eV energy without entropy = -417.14985160 energy(sigma->0) = -417.14823676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) :-0.1151757E+00 (-0.1052266E-02) number of electron 674.0000009 magnetization 1.1851586 augmentation part 200.1677594 magnetization 0.9270499 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.118078 electrons x Angstroem Tr[quadrupol] -14399.398962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction 3.526404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67777E-01 rms(broyden)= 0.67773E-01 rms(prec ) = 0.89791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 22.3011 3.8512 3.8512 2.3215 2.3215 1.7139 1.7139 1.4769 1.4769 1.4995 0.8760 0.8760 0.8209 0.8209 0.7133 0.7133 0.6671 0.6671 0.5987 0.5987 0.5024 0.5024 0.3722 0.3722 0.1232 0.3570 0.3338 0.3183 0.3059 0.2868 0.2538 0.2492 0.2492 0.2349 0.2390 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17819149 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399834.16091180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17552000 PAW double counting = 61734.48509942 -60113.51714389 entropy T*S EENTRO = 0.00220300 eigenvalues EBANDS = -2552.97476652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26260500 eV energy without entropy = -417.26480800 energy(sigma->0) = -417.26333933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12163 total energy-change (2. order) :-0.8721197E-01 (-0.7203231E-03) number of electron 674.0000009 magnetization 0.6171038 augmentation part 200.1831234 magnetization 0.3860429 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.194084 electrons x Angstroem Tr[quadrupol] -14397.637089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001102 eV added-field ion interaction 5.217278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39187E-01 rms(broyden)= 0.39182E-01 rms(prec ) = 0.42974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 22.6977 6.4458 3.0286 3.0286 2.0534 1.7124 1.7124 1.5443 1.5443 1.3828 0.9878 0.9151 0.9151 0.8315 0.7171 0.7171 0.6670 0.6670 0.6138 0.6138 0.6290 0.5436 0.3722 0.3722 0.1232 0.3779 0.3387 0.3196 0.3196 0.2925 0.2703 0.2494 0.2494 0.2348 0.2439 0.2398 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.86837080 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399799.43838272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01085988 PAW double counting = 61741.96735808 -60121.05961395 entropy T*S EENTRO = 0.00192491 eigenvalues EBANDS = -2589.24953728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34981697 eV energy without entropy = -417.35174188 energy(sigma->0) = -417.35045861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.1018993E+00 (-0.6503538E-03) number of electron 674.0000009 magnetization 0.5023012 augmentation part 200.1922057 magnetization 0.3900552 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.210034 electrons x Angstroem Tr[quadrupol] -14396.856978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction 5.646042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26138E-01 rms(broyden)= 0.26136E-01 rms(prec ) = 0.27599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 22.7219 7.2279 2.9978 2.9978 1.7126 1.7126 1.9904 1.5988 1.5988 1.2082 1.2082 0.9543 0.9543 0.7181 0.7181 0.6672 0.6672 0.7405 0.7405 0.6118 0.6118 0.5614 0.4565 0.3722 0.3722 0.3811 0.1232 0.3309 0.3309 0.3132 0.2938 0.2706 0.2490 0.2479 0.2479 0.2349 0.2393 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29694610 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399783.20509116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87388208 PAW double counting = 61743.36699093 -60122.49120223 entropy T*S EENTRO = 0.00148548 eigenvalues EBANDS = -2605.84393078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45171629 eV energy without entropy = -417.45320177 energy(sigma->0) = -417.45221145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.5436672E-01 (-0.2920904E-03) number of electron 674.0000009 magnetization 0.4192251 augmentation part 200.1937094 magnetization 0.3407785 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.233623 electrons x Angstroem Tr[quadrupol] -14396.734163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction 15.341656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23885E-01 rms(broyden)= 0.23884E-01 rms(prec ) = 0.25962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 22.6852 8.0925 2.8922 2.8922 2.0971 1.7124 1.7124 1.7902 1.7902 1.4291 1.4291 0.8827 0.8827 0.8949 0.8949 0.7159 0.7159 0.6672 0.6672 0.6075 0.6075 0.6124 0.5358 0.3722 0.3722 0.4190 0.1232 0.3677 0.3384 0.3176 0.3176 0.2916 0.2687 0.2490 0.2490 0.2348 0.2395 0.2445 0.1972 0.1910 0.1910 0.1627 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.99225443 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399775.04629440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81741411 PAW double counting = 61746.14312961 -60125.28344291 entropy T*S EENTRO = 0.00148098 eigenvalues EBANDS = -2623.67982813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50608301 eV energy without entropy = -417.50756399 energy(sigma->0) = -417.50657667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12284 total energy-change (2. order) :-0.8493733E-01 (-0.7151770E-03) number of electron 674.0000009 magnetization 0.1850935 augmentation part 200.1894012 magnetization 0.1315982 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.241917 electrons x Angstroem Tr[quadrupol] -14396.304174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction 20.217012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36629E-01 rms(broyden)= 0.36628E-01 rms(prec ) = 0.42635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 23.1637 8.0110 2.6919 2.4611 1.6183 1.6183 1.8684 1.8684 1.1971 1.1971 0.8734 0.8734 0.7075 0.7075 0.6840 0.6840 0.6418 0.6418 0.5475 0.5475 0.5425 0.1222 0.3892 0.3751 0.3441 0.3145 0.3145 0.1582 0.2942 0.1657 0.1685 0.2711 0.2711 0.2498 0.2353 0.2410 0.2440 0.1984 0.1919 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.86749443 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399765.61290110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74459730 PAW double counting = 61751.19836864 -60130.35244159 entropy T*S EENTRO = 0.00111435 eigenvalues EBANDS = -2637.98645567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59102033 eV energy without entropy = -417.59213469 energy(sigma->0) = -417.59139179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) : 0.1012039E-01 (-0.2077945E-03) number of electron 674.0000009 magnetization -0.0099523 augmentation part 200.1752924 magnetization -0.0196645 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.192719 electrons x Angstroem Tr[quadrupol] -14396.934218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001087 eV added-field ion interaction 17.830542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16413E-01 rms(broyden)= 0.16410E-01 rms(prec ) = 0.17722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 23.3114 9.3385 2.7297 1.5860 1.5860 2.0652 2.0652 1.7015 1.4468 1.4468 0.8728 0.8728 0.7116 0.7116 0.6836 0.6836 0.6688 0.6688 0.5691 0.5691 0.5523 0.4179 0.1218 0.3758 0.3639 0.1582 0.1657 0.1685 0.3200 0.3110 0.2960 0.2793 0.2793 0.1984 0.1918 0.1918 0.2648 0.2354 0.2485 0.2412 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48165073 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399779.97509661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79298436 PAW double counting = 61742.47812308 -60121.54873831 entropy T*S EENTRO = 0.00142039 eigenvalues EBANDS = -2621.36044689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58089995 eV energy without entropy = -417.58232034 energy(sigma->0) = -417.58137341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.3253092E-01 (-0.8334603E-04) number of electron 674.0000009 magnetization -0.0883041 augmentation part 200.1737814 magnetization -0.0640311 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.189263 electrons x Angstroem Tr[quadrupol] -14396.852277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 18.075458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11392E-01 rms(broyden)= 0.11392E-01 rms(prec ) = 0.12584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 23.4198 10.3156 2.7947 2.4606 2.4606 1.5913 1.5913 1.4503 1.4503 1.2386 0.8676 0.8676 0.7268 0.7268 0.7504 0.7504 0.6990 0.6990 0.6215 0.6215 0.5530 0.4633 0.1187 0.4058 0.3706 0.3670 0.1587 0.1657 0.1685 0.3202 0.3011 0.3011 0.1983 0.1918 0.1918 0.2821 0.2702 0.2351 0.2509 0.2509 0.2409 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.72660526 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399778.34992183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76272106 PAW double counting = 61741.75197229 -60120.81174308 entropy T*S EENTRO = 0.00135189 eigenvalues EBANDS = -2623.24361974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61343086 eV energy without entropy = -417.61478275 energy(sigma->0) = -417.61388149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.4071957E-01 (-0.1080665E-03) number of electron 674.0000009 magnetization -0.1277780 augmentation part 200.1708740 magnetization -0.0842547 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.178501 electrons x Angstroem Tr[quadrupol] -14396.795215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction 17.047648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12764E-01 rms(broyden)= 0.12764E-01 rms(prec ) = 0.16275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 23.4325 10.8884 2.8534 2.6329 2.6329 1.5850 1.5850 1.4784 1.4784 1.0333 1.0333 0.8783 0.8783 0.7174 0.7174 0.7315 0.7315 0.6829 0.6704 0.6704 0.5595 0.5595 0.4366 0.1262 0.3684 0.3684 0.3674 0.3201 0.3027 0.2993 0.1583 0.1657 0.1685 0.1981 0.1918 0.1918 0.2723 0.2723 0.2351 0.2507 0.2420 0.2420 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69891078 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399778.62079355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73108334 PAW double counting = 61739.78173106 -60118.82016420 entropy T*S EENTRO = 0.00151628 eigenvalues EBANDS = -2621.97563744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65415043 eV energy without entropy = -417.65566671 energy(sigma->0) = -417.65465586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.3631144E-01 (-0.5876952E-04) number of electron 674.0000009 magnetization -0.1422638 augmentation part 200.1705508 magnetization -0.0899901 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.163498 electrons x Angstroem Tr[quadrupol] -14396.827985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000782 eV added-field ion interaction 15.614801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14516E-01 rms(broyden)= 0.14516E-01 rms(prec ) = 0.20300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 23.3656 11.4490 2.9401 2.6984 2.6984 1.5823 1.5823 1.5728 1.5728 1.0892 1.0000 1.0000 0.8659 0.8659 0.7194 0.7194 0.7995 0.6864 0.6864 0.6076 0.6076 0.5529 0.4551 0.3917 0.3917 0.1263 0.3677 0.3336 0.3123 0.3198 0.1579 0.1657 0.1685 0.2939 0.1987 0.1918 0.1918 0.2699 0.2699 0.2353 0.2497 0.2410 0.2426 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.26621425 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399780.57315665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69994134 PAW double counting = 61737.92428170 -60116.95733646 entropy T*S EENTRO = 0.00152250 eigenvalues EBANDS = -2618.60113184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69046186 eV energy without entropy = -417.69198436 energy(sigma->0) = -417.69096936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.3264224E-01 (-0.3313663E-04) number of electron 674.0000009 magnetization -0.0664875 augmentation part 200.1712237 magnetization -0.0175149 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.150217 electrons x Angstroem Tr[quadrupol] -14396.832321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction 13.449998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15090E-01 rms(broyden)= 0.15090E-01 rms(prec ) = 0.21607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 19.6127 9.1048 2.5802 2.5802 2.2989 1.5268 1.5268 1.5658 1.5658 1.1567 0.8861 0.8861 0.7305 0.7305 0.6225 0.6225 0.6876 0.6876 0.6632 0.5594 0.0881 0.4414 0.4414 0.3852 0.3689 0.1581 0.1656 0.1685 0.1911 0.1977 0.2144 0.3180 0.3051 0.2946 0.2946 0.2690 0.2512 0.2464 0.2403 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.10153258 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399782.51035793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66696256 PAW double counting = 61736.83057142 -60115.87208060 entropy T*S EENTRO = 0.00154999 eigenvalues EBANDS = -2614.49048542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72310411 eV energy without entropy = -417.72465409 energy(sigma->0) = -417.72362077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.1240958E-01 (-0.1815063E-04) number of electron 674.0000009 magnetization -0.0656343 augmentation part 200.1714075 magnetization -0.0416040 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.144955 electrons x Angstroem Tr[quadrupol] -14396.798643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000615 eV added-field ion interaction 10.816460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92288E-02 rms(broyden)= 0.92283E-02 rms(prec ) = 0.12089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 19.5693 9.7888 2.6634 2.6634 2.3874 1.5527 1.5527 1.6540 1.6540 1.5037 0.8709 0.8709 0.7146 0.7146 0.7592 0.7592 0.6406 0.6406 0.5217 0.5217 0.5594 0.4757 0.0732 0.3818 0.3739 0.3334 0.1591 0.1655 0.1685 0.1909 0.2143 0.1977 0.3156 0.3048 0.2936 0.2802 0.2693 0.2422 0.2403 0.2481 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46804043 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399784.09206561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65309864 PAW double counting = 61736.81636473 -60115.86832642 entropy T*S EENTRO = 0.00144688 eigenvalues EBANDS = -2610.26327563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73551368 eV energy without entropy = -417.73696056 energy(sigma->0) = -417.73599598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.1927880E-01 (-0.3349438E-04) number of electron 674.0000009 magnetization -0.0582099 augmentation part 200.1717448 magnetization -0.0358684 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.128580 electrons x Angstroem Tr[quadrupol] -14396.944617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction 9.978147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62005E-02 rms(broyden)= 0.62001E-02 rms(prec ) = 0.79895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 19.5717 10.2291 2.6942 2.6942 2.4149 1.5418 1.5418 1.6849 1.6849 1.5444 0.9261 0.9261 0.7643 0.7643 0.7614 0.7614 0.6485 0.6485 0.5087 0.5087 0.5590 0.0694 0.5028 0.4505 0.3877 0.3705 0.1591 0.1655 0.1685 0.1909 0.1977 0.2146 0.3207 0.3095 0.3095 0.2922 0.2682 0.2670 0.2488 0.2458 0.2416 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.62985834 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399787.11295063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63737006 PAW double counting = 61735.27720591 -60114.33121138 entropy T*S EENTRO = 0.00150266 eigenvalues EBANDS = -2606.40577075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75479249 eV energy without entropy = -417.75629515 energy(sigma->0) = -417.75529337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9507 total energy-change (2. order) :-0.3591603E-02 (-0.7586805E-05) number of electron 674.0000009 magnetization -0.0401931 augmentation part 200.1721373 magnetization -0.0201846 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.123409 electrons x Angstroem Tr[quadrupol] -14397.099887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction 11.049688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41133E-02 rms(broyden)= 0.41128E-02 rms(prec ) = 0.43194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 19.5656 10.5924 2.7014 2.7014 2.4475 1.4811 1.4811 1.7075 1.7075 1.4650 1.1165 1.1165 0.7928 0.7928 0.8519 0.6707 0.6707 0.6488 0.6488 0.5332 0.5332 0.5580 0.0665 0.4524 0.3920 0.3743 0.3519 0.1594 0.1655 0.1685 0.1909 0.1977 0.2145 0.3183 0.3077 0.3031 0.2926 0.2689 0.2514 0.2514 0.2460 0.2416 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70143716 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399788.75938523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63627544 PAW double counting = 61734.73529817 -60113.78879097 entropy T*S EENTRO = 0.00151475 eigenvalues EBANDS = -2605.83393671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75838409 eV energy without entropy = -417.75989884 energy(sigma->0) = -417.75888900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8149 total energy-change (2. order) :-0.1791043E-02 (-0.4430394E-05) number of electron 674.0000009 magnetization -0.0152133 augmentation part 200.1718775 magnetization -0.0007490 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.119550 electrons x Angstroem Tr[quadrupol] -14397.192680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction 11.417620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30449E-02 rms(broyden)= 0.30447E-02 rms(prec ) = 0.32099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 19.3561 11.2236 2.8188 2.8188 2.4104 1.5105 1.5105 1.8333 1.8333 1.5703 1.5703 0.9707 0.9707 0.7907 0.7907 0.6973 0.6973 0.6447 0.6447 0.5557 0.5557 0.5628 0.4977 0.0736 0.4361 0.3825 0.3722 0.1587 0.1655 0.1685 0.3334 0.1909 0.1976 0.2150 0.3169 0.3061 0.2919 0.2919 0.2688 0.2507 0.2507 0.2456 0.2416 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.06939684 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399789.91318872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63630540 PAW double counting = 61734.45969348 -60113.51108246 entropy T*S EENTRO = 0.00152064 eigenvalues EBANDS = -2605.05202362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76017513 eV energy without entropy = -417.76169578 energy(sigma->0) = -417.76068201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8139 total energy-change (2. order) :-0.2109269E-02 (-0.5129587E-05) number of electron 674.0000009 magnetization -0.0039657 augmentation part 200.1715171 magnetization 0.0038301 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.115601 electrons x Angstroem Tr[quadrupol] -14397.250849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction 11.385303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25607E-02 rms(broyden)= 0.25605E-02 rms(prec ) = 0.32689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 11.6461 11.6461 2.6275 2.6275 2.1639 2.1639 1.3380 1.3380 1.7192 1.2644 0.7923 0.7923 0.9239 0.8429 0.5259 0.5259 0.6583 0.6583 0.6203 0.0636 0.5162 0.4504 0.3969 0.3809 0.3665 0.1595 0.1653 0.1685 0.1908 0.2106 0.3265 0.3148 0.2932 0.2810 0.2690 0.2387 0.2402 0.2474 0.2474 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.03710718 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399790.84865396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63555619 PAW double counting = 61734.45318042 -60113.50318534 entropy T*S EENTRO = 0.00150655 eigenvalues EBANDS = -2604.08699874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76228440 eV energy without entropy = -417.76379096 energy(sigma->0) = -417.76278659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7826 total energy-change (2. order) :-0.1651739E-02 (-0.3564956E-05) number of electron 674.0000009 magnetization -0.0158529 augmentation part 200.1714315 magnetization -0.0116086 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.113535 electrons x Angstroem Tr[quadrupol] -14397.284029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction 11.520595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21863E-02 rms(broyden)= 0.21862E-02 rms(prec ) = 0.28973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 11.7654 11.7654 2.9121 2.9121 2.1361 2.1361 1.4010 1.4010 1.2867 1.2867 1.1604 0.8296 0.8296 0.7725 0.7479 0.7479 0.7112 0.5305 0.5305 0.0637 0.5409 0.5184 0.4493 0.3819 0.3819 0.3590 0.1595 0.1653 0.1685 0.1908 0.2108 0.3195 0.3092 0.2932 0.2764 0.2689 0.2386 0.2402 0.2473 0.2473 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.17241258 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399791.21770002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63424585 PAW double counting = 61734.36236441 -60113.41050708 entropy T*S EENTRO = 0.00151263 eigenvalues EBANDS = -2603.85546782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76393614 eV energy without entropy = -417.76544877 energy(sigma->0) = -417.76444035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7175 total energy-change (2. order) :-0.9703494E-03 (-0.2122475E-05) number of electron 674.0000009 magnetization -0.0064104 augmentation part 200.1714989 magnetization -0.0002344 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.110346 electrons x Angstroem Tr[quadrupol] -14397.312540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 11.196989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19390E-02 rms(broyden)= 0.19389E-02 rms(prec ) = 0.25337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 12.0929 12.0929 3.5064 2.4208 2.0904 2.0904 1.3433 1.3433 1.7561 1.7561 1.2325 0.9529 0.7801 0.7801 0.8253 0.6730 0.6730 0.5322 0.5322 0.5699 0.5286 0.0636 0.4509 0.3927 0.3744 0.3744 0.3415 0.1597 0.1653 0.1685 0.1907 0.2077 0.3189 0.3085 0.2932 0.2762 0.2688 0.2467 0.2467 0.2470 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.84882749 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399791.79537560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63336817 PAW double counting = 61734.31764825 -60113.36626585 entropy T*S EENTRO = 0.00152099 eigenvalues EBANDS = -2602.95383323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76490649 eV energy without entropy = -417.76642748 energy(sigma->0) = -417.76541349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7411 total energy-change (2. order) :-0.8799186E-03 (-0.2566043E-05) number of electron 674.0000009 magnetization -0.0008232 augmentation part 200.1714175 magnetization 0.0019227 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.108231 electrons x Angstroem Tr[quadrupol] -14397.317216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 10.659525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15653E-02 rms(broyden)= 0.15651E-02 rms(prec ) = 0.21444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 12.1208 12.1208 3.8634 2.2836 2.2836 2.2193 2.2193 1.3686 1.3686 1.4623 1.2680 0.9533 0.8568 0.8568 0.8213 0.5473 0.5473 0.6524 0.6524 0.5875 0.5767 0.0626 0.4713 0.4527 0.3853 0.3853 0.3660 0.1587 0.1653 0.1685 0.1905 0.2068 0.3234 0.3149 0.3015 0.2932 0.2735 0.2678 0.2398 0.2398 0.2461 0.2461 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31137698 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399792.20294681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63329947 PAW double counting = 61734.28197531 -60113.32877862 entropy T*S EENTRO = 0.00153005 eigenvalues EBANDS = -2602.01144610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76578641 eV energy without entropy = -417.76731646 energy(sigma->0) = -417.76629643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6406 total energy-change (2. order) :-0.2123108E-03 (-0.6493740E-06) number of electron 674.0000009 magnetization -0.0017103 augmentation part 200.1714393 magnetization -0.0008834 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.107207 electrons x Angstroem Tr[quadrupol] -14397.320134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction 10.238754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78054E-03 rms(broyden)= 0.78015E-03 rms(prec ) = 0.96419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 12.1762 12.1762 4.2327 2.2774 2.2774 2.2863 2.2863 1.3772 1.3772 1.4824 1.1425 0.9206 0.9206 0.8938 0.7515 0.7515 0.6731 0.6731 0.5255 0.5255 0.5787 0.5395 0.0628 0.4452 0.4063 0.3877 0.3700 0.1588 0.1652 0.1685 0.1904 0.2058 0.3304 0.3175 0.3072 0.2916 0.2872 0.2749 0.2682 0.2397 0.2397 0.2463 0.2463 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.89061261 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399792.53179787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63362782 PAW double counting = 61734.35576434 -60113.40240367 entropy T*S EENTRO = 0.00152234 eigenvalues EBANDS = -2601.26252759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76599872 eV energy without entropy = -417.76752106 energy(sigma->0) = -417.76650617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4581 total energy-change (2. order) :-0.9662949E-04 (-0.3009861E-06) number of electron 674.0000009 magnetization -0.0052795 augmentation part 200.1714476 magnetization -0.0044782 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.106330 electrons x Angstroem Tr[quadrupol] -14397.334735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction 10.155051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61091E-03 rms(broyden)= 0.61051E-03 rms(prec ) = 0.74644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 11.3855 8.4197 4.3409 2.2288 2.2288 1.9940 1.9940 1.2883 0.8710 0.8710 0.8931 0.8931 0.8780 0.6082 0.6082 0.7472 0.6689 0.6689 0.6482 0.5651 0.5651 0.0757 0.3999 0.3921 0.3719 0.1652 0.1688 0.1899 0.3420 0.3153 0.3037 0.2214 0.2909 0.2821 0.2695 0.2294 0.2575 0.2513 0.2454 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80691528 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399792.78448760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63380204 PAW double counting = 61734.38645087 -60113.43325464 entropy T*S EENTRO = 0.00152871 eigenvalues EBANDS = -2600.92625332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76609535 eV energy without entropy = -417.76762406 energy(sigma->0) = -417.76660492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3792 total energy-change (2. order) :-0.1770769E-04 (-0.9543032E-07) number of electron 674.0000009 magnetization 0.0004146 augmentation part 200.1715053 magnetization 0.0019091 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.105519 electrons x Angstroem Tr[quadrupol] -14397.331367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction 9.762700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47678E-03 rms(broyden)= 0.47628E-03 rms(prec ) = 0.57728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 11.2159 8.9375 4.5303 2.2044 2.2044 1.9214 1.9214 1.5259 0.8362 0.8362 0.9492 0.9201 0.9201 0.7053 0.7053 0.7317 0.7317 0.6724 0.6156 0.6156 0.5654 0.0745 0.4024 0.4024 0.1652 0.1687 0.1892 0.3710 0.2118 0.2249 0.3300 0.3162 0.3162 0.2982 0.2873 0.2873 0.2696 0.2591 0.2381 0.2494 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41456930 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.00352906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63388344 PAW double counting = 61734.45015339 -60113.49787194 entropy T*S EENTRO = 0.00152122 eigenvalues EBANDS = -2600.31404270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76611306 eV energy without entropy = -417.76763427 energy(sigma->0) = -417.76662013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3501 total energy-change (2. order) :-0.7624651E-04 (-0.8476421E-07) number of electron 674.0000009 magnetization 0.0018016 augmentation part 200.1714575 magnetization 0.0019399 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.105231 electrons x Angstroem Tr[quadrupol] -14397.189850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction 6.910378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63633E-03 rms(broyden)= 0.63596E-03 rms(prec ) = 0.85676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 11.1691 9.1363 4.6407 2.2540 2.2540 2.0022 1.7034 1.7034 1.0088 1.0088 0.7667 0.7667 0.9182 0.7887 0.7887 0.7659 0.7659 0.6818 0.6115 0.6115 0.5787 0.0705 0.4247 0.4013 0.3888 0.1651 0.1686 0.1834 0.1961 0.3717 0.2245 0.3391 0.2382 0.2456 0.2456 0.2570 0.2697 0.2812 0.2898 0.3023 0.3023 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.56224876 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.06313991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63406343 PAW double counting = 61734.50444749 -60113.55209681 entropy T*S EENTRO = 0.00152822 eigenvalues EBANDS = -2597.40244377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76618930 eV energy without entropy = -417.76771752 energy(sigma->0) = -417.76669871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.6544418E-04 (-0.6795501E-07) number of electron 674.0000009 magnetization 0.0019604 augmentation part 200.1714490 magnetization 0.0019055 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.105057 electrons x Angstroem Tr[quadrupol] -14397.148102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction 5.958606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34935E-03 rms(broyden)= 0.34866E-03 rms(prec ) = 0.45733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 11.1676 9.1692 4.8224 2.4206 2.4206 1.9240 1.9240 1.9092 1.1051 1.1051 0.7831 0.7831 0.9049 0.7625 0.7625 0.7840 0.7840 0.6973 0.6621 0.6175 0.6175 0.5470 0.0751 0.4049 0.3994 0.3718 0.1651 0.1683 0.1795 0.1949 0.3290 0.2157 0.2252 0.3159 0.3131 0.3028 0.2900 0.2815 0.2698 0.2569 0.2468 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61047764 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.15936852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63419666 PAW double counting = 61734.53047728 -60113.57818523 entropy T*S EENTRO = 0.00152300 eigenvalues EBANDS = -2596.35457888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76625475 eV energy without entropy = -417.76777775 energy(sigma->0) = -417.76676241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3770 total energy-change (2. order) :-0.7652542E-04 (-0.1045746E-06) number of electron 674.0000009 magnetization 0.0026958 augmentation part 200.1714671 magnetization 0.0025074 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.104694 electrons x Angstroem Tr[quadrupol] -14397.172153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 6.250334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16470E-03 rms(broyden)= 0.16323E-03 rms(prec ) = 0.18518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 10.5456 10.5456 4.8946 2.4796 2.4796 2.0407 1.8718 1.8718 1.3236 0.8696 0.8696 1.0542 1.0542 0.6904 0.6904 0.7770 0.7279 0.7279 0.6804 0.6138 0.6138 0.5857 0.5310 0.0799 0.4052 0.3969 0.3718 0.3403 0.1651 0.1682 0.1748 0.1908 0.2000 0.2214 0.3158 0.3054 0.2949 0.2886 0.2786 0.2692 0.2559 0.2442 0.2442 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90220828 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.27574561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63422148 PAW double counting = 61734.51207443 -60113.55984736 entropy T*S EENTRO = 0.00152658 eigenvalues EBANDS = -2596.52997237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76633127 eV energy without entropy = -417.76785785 energy(sigma->0) = -417.76684013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3067 total energy-change (2. order) :-0.1181444E-04 (-0.4572326E-07) number of electron 674.0000009 magnetization 0.0006772 augmentation part 200.1714727 magnetization 0.0002881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.104604 electrons x Angstroem Tr[quadrupol] -14397.049234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction 3.748223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12173E-03 rms(broyden)= 0.11977E-03 rms(prec ) = 0.13036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 10.6418 6.4457 4.2584 2.6933 2.6933 2.0316 2.0316 1.7795 1.3890 1.1314 0.9172 0.7721 0.7721 0.7198 0.7198 0.6168 0.6168 0.6202 0.0760 0.5312 0.4392 0.4392 0.3894 0.3797 0.3488 0.3488 0.1650 0.1723 0.1686 0.2009 0.3174 0.3076 0.3076 0.2424 0.2424 0.2437 0.2514 0.2803 0.2684 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40009740 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.32408302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63424825 PAW double counting = 61734.49061930 -60113.53832035 entropy T*S EENTRO = 0.00152455 eigenvalues EBANDS = -2593.97963252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76634309 eV energy without entropy = -417.76786764 energy(sigma->0) = -417.76685127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2590 total energy-change (2. order) :-0.4585772E-04 (-0.1486942E-07) number of electron 674.0000009 magnetization -0.0004097 augmentation part 200.1714933 magnetization -0.0003615 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.104308 electrons x Angstroem Tr[quadrupol] -14397.003582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 2.803949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24602E-03 rms(broyden)= 0.24505E-03 rms(prec ) = 0.35618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 10.6407 6.4167 4.2173 3.1362 2.5443 1.9755 1.9378 1.9378 1.2593 1.2593 1.0092 0.8375 0.7195 0.7195 0.7104 0.5788 0.5788 0.6093 0.6093 0.0587 0.5272 0.4195 0.4195 0.3804 0.3804 0.3462 0.3462 0.1887 0.1650 0.1685 0.1686 0.3169 0.3029 0.3029 0.2795 0.2681 0.2681 0.2516 0.2425 0.2425 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45582546 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.32351534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63408351 PAW double counting = 61734.47781537 -60113.52564683 entropy T*S EENTRO = 0.00152361 eigenvalues EBANDS = -2593.03567804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76638894 eV energy without entropy = -417.76791256 energy(sigma->0) = -417.76689682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2609 total energy-change (2. order) :-0.2201783E-04 (-0.1542392E-07) number of electron 674.0000009 magnetization 0.0000638 augmentation part 200.1715096 magnetization 0.0003468 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.104119 electrons x Angstroem Tr[quadrupol] -14396.989784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 2.488231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21662E-03 rms(broyden)= 0.21553E-03 rms(prec ) = 0.32154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 10.7593 6.3781 4.2211 3.5002 2.2917 2.2917 1.9688 1.9688 1.2966 1.2966 1.0571 0.9355 0.7959 0.6837 0.6837 0.7322 0.6407 0.6184 0.6184 0.5319 0.0586 0.4278 0.4278 0.3822 0.3822 0.3460 0.3460 0.1651 0.1712 0.1685 0.1983 0.3175 0.3063 0.3063 0.2983 0.2790 0.2680 0.2611 0.2408 0.2408 0.2429 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14010846 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.33564791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63401020 PAW double counting = 61734.46591177 -60113.51377046 entropy T*S EENTRO = 0.00152520 eigenvalues EBANDS = -2592.70775153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76641096 eV energy without entropy = -417.76793616 energy(sigma->0) = -417.76691936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2469 total energy-change (2. order) :-0.1580219E-04 (-0.1075356E-07) number of electron 674.0000009 magnetization -0.0003504 augmentation part 200.1715070 magnetization -0.0001578 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.103942 electrons x Angstroem Tr[quadrupol] -14396.991550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 2.484004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12308E-03 rms(broyden)= 0.12114E-03 rms(prec ) = 0.18573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1791 10.7654 6.0714 4.0690 4.0455 2.3797 2.1250 1.9385 1.9385 1.9003 1.3862 1.1260 1.0096 0.7767 0.7767 0.7290 0.6444 0.6444 0.0469 0.6474 0.6385 0.5574 0.4811 0.4344 0.4344 0.1651 0.1683 0.1704 0.1856 0.3830 0.3830 0.3459 0.3459 0.3175 0.3057 0.3057 0.2344 0.2422 0.2422 0.2474 0.2585 0.2865 0.2791 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13588301 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.35357577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63401908 PAW double counting = 61734.47082713 -60113.51870623 entropy T*S EENTRO = 0.00152506 eigenvalues EBANDS = -2592.68560233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76642676 eV energy without entropy = -417.76795182 energy(sigma->0) = -417.76693512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.7742958E-05 (-0.1249614E-07) number of electron 674.0000009 magnetization -0.0003504 augmentation part 200.1715070 magnetization -0.0001578 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.103696 electrons x Angstroem Tr[quadrupol] -14397.010533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 2.787517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43939790 Ewald energy TEWEN = 349934.59856999 -Hartree energ DENC = -399793.38857398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63401492 PAW double counting = 61734.45373879 -60113.50156476 entropy T*S EENTRO = 0.00152579 eigenvalues EBANDS = -2592.95417647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76643451 eV energy without entropy = -417.76796029 energy(sigma->0) = -417.76694310 -------------------------------------------------------------------------------------------------------- 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 -73.9501 2 -73.9474 3 -73.9522 4 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5.2310 0.00000 408 5.2615 0.00000 409 5.2782 0.00000 410 5.3039 0.00000 411 5.3380 0.00000 412 5.3846 0.00000 413 5.5012 0.00000 414 5.5490 0.00000 415 5.6441 0.00000 416 5.7306 0.00000 417 5.7851 0.00000 418 5.8133 0.00000 419 5.8395 0.00000 420 5.9176 0.00000 421 5.9495 0.00000 422 5.9771 0.00000 423 6.1234 0.00000 424 6.2250 0.00000 425 6.3022 0.00000 426 6.3291 0.00000 427 6.3613 0.00000 428 6.3856 0.00000 429 6.4303 0.00000 430 6.5344 0.00000 431 6.7017 0.00000 432 6.8009 0.00000 433 6.8143 0.00000 434 6.8529 0.00000 435 6.8720 0.00000 436 6.9900 0.00000 437 7.0203 0.00000 438 7.0749 0.00000 439 7.0950 0.00000 440 7.1090 0.00000 441 7.1277 0.00000 442 7.1587 0.00000 443 7.2109 0.00000 444 7.2551 0.00000 445 7.3211 0.00000 446 7.3410 0.00000 447 7.3984 0.00000 448 7.4345 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -22.8648 1.00000 2 -22.2230 1.00000 3 -21.5122 1.00000 4 -20.3667 1.00000 5 -10.2941 1.00000 6 -9.8293 1.00000 7 -9.6466 1.00000 8 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65129 E6 (eV) : -19.8961 E8 (eV) : -17.7552 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385580.47294384821.10494************ -232.24140 261.47712 157.24011 Hartree395740.23722395132.33256************ -104.41873 182.86422 181.03047 E(xc) -2990.65110 -2991.29357 -3010.33498 -0.51669 0.28977 -0.18896 Local ************************799362.45760 310.59954 -438.38720 -345.98112 n-local 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-.178E+01 -.417E-04 -.109E-03 0.539E-03 ----------------------------------------------------------------------------------------------- -.221E+02 0.563E+01 0.262E+02 0.298E-12 -.853E-13 -.773E-11 0.221E+02 -.563E+01 -.260E+02 -.199E-03 -.388E-03 -.136E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07187 6.39539 29.04688 -0.003448 0.003568 -0.089148 9.68666 8.79472 29.04569 0.000180 -0.003213 -0.087450 8.30142 6.39560 29.04627 0.002660 0.003532 -0.092267 6.91482 8.79603 29.04324 -0.001304 0.002199 -0.107959 12.45826 3.99425 29.05071 -0.002861 -0.001431 -0.078353 11.07210 1.59457 29.04593 -0.008991 -0.001369 -0.105676 9.68699 3.99407 29.04469 -0.000902 -0.002958 -0.106700 2.75752 1.59483 29.05155 -0.004280 0.000852 -0.082200 15.22930 8.79658 29.04342 -0.001009 0.009685 -0.100690 13.84331 6.39526 29.04777 -0.002112 0.006129 -0.080832 12.45812 8.79521 29.04462 0.000737 0.002534 -0.102423 5.52864 6.39562 29.04583 0.001356 0.004785 -0.084260 8.30155 1.59327 29.04540 0.007881 -0.001704 -0.106124 6.91502 3.99385 29.04580 0.004153 0.000267 -0.081049 5.52878 1.59342 29.04984 0.003456 -0.002619 -0.082493 4.14234 3.99397 29.05011 -0.001356 0.001179 -0.093749 12.45830 7.19318 2.27756 -0.000198 -0.011730 0.057602 11.07404 4.79437 2.27787 0.009023 0.002311 0.050623 9.68748 7.19400 2.27967 0.001908 -0.002892 0.077562 13.84720 4.79227 2.28681 0.020317 -0.018417 0.114419 11.07198 9.59422 2.27800 -0.008726 -0.002094 0.055576 4.14391 2.39662 2.28900 -0.012475 0.018162 0.099837 8.30294 9.59565 2.27656 0.009768 0.001980 0.048762 12.46557 2.39702 2.28536 0.040415 0.020006 0.085180 8.30176 4.79394 2.27370 0.004653 0.006840 0.045518 6.91598 7.19529 2.27364 0.006547 0.000696 0.051218 5.52777 4.79299 2.27939 -0.022310 -0.012688 0.090246 15.22997 7.19194 2.27528 0.000649 -0.033267 0.065676 9.68887 2.39329 2.27716 0.012535 -0.009445 0.052189 13.84475 9.59601 2.27663 0.007072 0.005266 0.049451 6.91185 2.39476 2.27799 -0.028889 0.010324 0.061058 16.61727 9.59773 2.27404 0.004523 0.006491 0.043666 5.51951 3.19343 4.54718 -0.007092 -0.002677 0.020501 4.14556 5.58629 4.54851 0.002301 0.007719 0.032201 2.77260 3.19770 4.57066 0.002266 0.004710 0.044164 12.45846 5.59036 4.53652 -0.000530 0.001456 0.038381 6.91941 0.79159 4.53017 0.002486 0.005712 0.028930 11.07692 7.99063 4.53270 0.005114 0.006669 0.027248 4.14397 0.78598 4.53634 -0.000034 0.003612 0.037324 13.84937 7.99357 4.52553 0.001254 0.003014 0.030417 9.68921 5.58646 4.53392 0.000494 -0.002065 0.024946 8.30705 3.18346 4.51982 -0.000643 0.002678 0.026813 6.92071 5.59626 4.52202 -0.001798 0.001119 0.033091 11.07960 3.18685 4.52998 -0.004399 0.004077 0.036022 8.30128 7.99280 4.53060 -0.003305 0.002401 0.030673 1.37365 0.79389 4.53029 -0.002654 0.002042 0.028334 5.52814 7.99847 4.51927 -0.002454 -0.000655 0.031885 9.69038 0.79076 4.53674 -0.000271 0.003512 0.026865 6.93376 3.98359 6.77908 0.011728 -0.000139 -0.043555 5.53704 1.56434 6.82822 -0.000871 0.015457 -0.003986 4.13465 3.98493 6.89649 0.012018 -0.008012 -0.035868 8.30685 1.58073 6.84254 -0.003569 0.012822 -0.001933 5.54314 6.40962 6.81037 -0.004301 -0.014894 0.008645 15.23338 8.78980 6.83460 0.000149 0.006671 -0.015101 13.83438 6.40420 6.82695 0.004720 -0.003720 -0.003022 12.46234 8.78518 6.83443 -0.001161 0.004923 -0.014435 2.75212 1.56594 6.83682 0.000970 0.007962 -0.002952 12.43963 3.98748 6.83783 0.003086 0.000629 -0.010111 11.07420 1.58359 6.83831 -0.008522 0.002573 -0.010916 9.69448 3.98430 6.83492 -0.019423 0.007993 0.003891 9.69004 8.78042 6.83652 -0.004944 0.001283 -0.016143 8.31080 6.38994 6.84029 -0.017969 -0.016849 0.020535 6.91901 8.78647 6.83139 -0.001324 -0.001802 -0.016627 11.07197 6.38745 6.83857 -0.005061 0.002539 -0.016862 7.41940 3.42779 9.46299 -0.044322 0.043564 -0.071031 7.37044 4.96317 9.19430 -0.009661 -0.006794 -0.061662 5.23078 4.22446 9.36380 -0.090487 -0.042503 -0.096078 3.91212 5.09757 9.29742 -0.002798 -0.118961 0.004379 6.88854 4.23302 9.65873 -0.061606 -0.005913 -0.614213 4.25061 4.18648 9.16028 -0.124201 0.070265 -0.001701 8.59389 4.41192 11.74574 -0.781744 0.158145 0.381330 6.49275 5.66839 12.33360 0.179360 -0.086454 -0.263539 7.14058 4.41918 11.96538 0.940227 -0.075087 0.815952 ----------------------------------------------------------------------------------- total drift: 0.000613 0.000422 -0.001100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4177278365 eV energy without entropy= -455.4192536225 energy(sigma->0) = -455.41823643 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.375 0.215 7.204 7.794 5 0.376 0.215 7.202 7.794 6 0.376 0.215 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.376 0.216 7.203 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.198 7.839 24 0.365 0.274 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.198 7.840 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.367 0.275 7.196 7.838 30 0.366 0.275 7.197 7.837 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.838 33 0.366 0.274 7.197 7.837 34 0.365 0.272 7.198 7.835 35 0.366 0.274 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.376 0.224 7.216 7.815 50 0.374 0.213 7.210 7.798 51 0.353 0.234 7.172 7.759 52 0.376 0.215 7.205 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.792 55 0.377 0.215 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.149 0.615 0.347 2.111 66 1.139 0.621 0.342 2.103 67 1.138 0.701 0.336 2.175 68 1.164 0.619 0.346 2.129 69 0.148 0.642 0.000 0.790 70 0.147 0.638 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.155 0.622 0.000 0.778 73 0.524 0.690 0.108 1.322 -------------------------------------------------- tot 29.42 21.44 462.32 513.19 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): 6177.793 User time (sec): 5096.858 System time (sec): 1080.935 Elapsed time (sec): 6183.352 Maximum memory used (kb): 217948. Average memory used (kb): N/A Minor page faults: 147390 Major page faults: 8 Voluntary context switches: 3226