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 2024.09.24 02:11:48 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 2.78 19 2.78 18 2.78 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 2.78 21 2.78 19 2.78 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 2.78 25 2.78 19 2.78 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78 23 2.78 5 0.916 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.78 20 2.78 6 0.916 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.78 29 2.78 24 2.79 7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78 22 2.79 9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.78 32 2.78 30 2.78 10 0.916 0.666 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.78 21 2.78 17 2.78 12 0.166 0.666 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78 27 2.78 15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78 22 2.78 17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.77 10 2.78 1 2.78 11 2.78 18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.499 0.749 0.078- 45 2.77 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 0.999 0.499 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 5 2.78 10 2.79 35 2.79 21 0.499 0.999 0.078- 37 2.77 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.249 0.249 0.079- 33 2.77 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77 16 2.78 35 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.78 4 2.78 24 0.999 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.78 6 2.79 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 7 2.78 14 2.78 3 2.78 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 25 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78 16 2.78 33 2.78 14 2.78 12 2.78 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 10 2.78 12 2.78 9 2.78 34 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78 24 2.78 6 2.78 7 2.78 13 2.78 30 0.749 0.999 0.078- 37 2.76 40 2.76 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.77 13 2.78 11 2.78 9 2.78 31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78 15 2.78 14 2.78 13 2.78 33 2.78 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.78 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.76 33 2.76 36 2.77 20 2.77 43 2.78 40 2.78 27 2.78 47 2.78 53 2.78 28 2.79 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 44 2.78 46 2.78 22 2.79 58 2.79 20 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.582 0.156- 20 2.77 18 2.77 41 2.77 38 2.77 44 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.583 0.082 0.156- 30 2.76 42 2.77 21 2.77 31 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 2.77 19 2.77 36 2.77 21 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- 45 2.77 21 2.77 23 2.77 22 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 2.77 43 2.77 36 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 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 34 2.78 49 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 2.76 46 2.76 29 2.77 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 2.77 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 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 40 2.77 44 2.77 46 2.77 37 2.77 32 2.77 30 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.65 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 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 2.65 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 56 2.77 50 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 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.81 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 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 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 2.81 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 0.166 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 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 2.81 38 2.81 65 0.490 0.358 0.326- 69 0.97 66 1.54 67 2.33 49 2.78 66 0.407 0.516 0.317- 69 0.97 65 1.54 67 2.26 49 2.65 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.26 65 2.33 51 2.71 68 0.088 0.531 0.320- 70 0.96 67 1.58 51 2.65 69 0.403 0.441 0.333- 66 0.97 65 0.97 70 0.165 0.438 0.315- 68 0.96 67 1.00 71 0.544 0.458 0.404- 72 0.294 0.586 0.424- 73 0.412 0.466 0.411- 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) 0.665591690 0.666047130 0.999969610 0.415680720 0.915961380 0.999924580 0.415675560 0.666071190 0.999951580 0.165613350 0.916081360 0.999866470 0.915677440 0.415990170 0.000097760 0.915636050 0.166072780 0.999961970 0.665712930 0.415969950 0.999917450 0.165655300 0.166088350 0.000130020 0.915547490 0.916087960 0.999865030 0.915581330 0.666006480 0.999996890 0.665642180 0.915990330 0.999910410 0.165586850 0.666055780 0.999930420 0.665724050 0.165932750 0.999942700 0.415674530 0.415939760 0.999924300 0.415638260 0.165950430 0.000070670 0.165609910 0.415947580 0.000099090 0.749065950 0.749205900 0.078258570 0.749130690 0.499283060 0.078279770 0.499109600 0.749249020 0.078301240 0.999224420 0.499197720 0.078486190 0.499042830 0.999229400 0.078277750 0.249050560 0.249466260 0.078587910 0.249131950 0.999366320 0.078236800 0.999378530 0.249530880 0.078488090 0.499119450 0.499211770 0.078141700 0.249037050 0.749367580 0.078132970 0.249050140 0.499243070 0.078260490 0.999049970 0.749195650 0.078160560 0.749161600 0.249312420 0.078255650 0.748981710 0.999366370 0.078238510 0.498841020 0.249343300 0.078264580 0.999011500 0.999549060 0.078154770 0.331553690 0.332590870 0.156541750 0.082975540 0.581792190 0.156571950 0.083516770 0.332993090 0.157326710 0.832552800 0.582216700 0.156142990 0.582854340 0.082401250 0.155929270 0.582951120 0.832180240 0.156019380 0.332819120 0.081812580 0.156138560 0.832862930 0.832510620 0.155761830 0.582977600 0.581815600 0.156066860 0.583469480 0.331524250 0.155560950 0.332779140 0.582848500 0.155632200 0.833381970 0.331875930 0.155915240 0.332501810 0.832422960 0.155941150 0.082544610 0.082659360 0.155936150 0.082073730 0.833039710 0.155539180 0.832837060 0.082329430 0.156154140 0.417834980 0.414875690 0.233403380 0.417954930 0.162839060 0.235051090 0.165256720 0.415089540 0.237456710 0.666943330 0.164545480 0.235539520 0.166104290 0.667643760 0.234402360 0.916241510 0.915422000 0.235282100 0.914249810 0.667010840 0.235000720 0.666539210 0.914956190 0.235277370 0.166656380 0.163050400 0.235353340 0.914301090 0.415284030 0.235395160 0.916388260 0.164914390 0.235408420 0.667013530 0.414921950 0.235264100 0.416746230 0.914464890 0.235351490 0.416846710 0.665602840 0.235425730 0.166480990 0.915112080 0.235172470 0.666009170 0.665226950 0.235421980 0.490425230 0.357945930 0.325700560 0.406598890 0.515645120 0.316835690 0.251757670 0.440308910 0.322344340 0.088169310 0.530752570 0.319917200 0.402606940 0.441325310 0.332899150 0.165098960 0.437526460 0.315453530 0.543921210 0.457814480 0.404089140 0.293532020 0.585842280 0.424297670 0.412200500 0.465873840 0.410775360 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) 0.66559169 0.66604713 0.99996961 0.41568072 0.91596138 0.99992458 0.41567556 0.66607119 0.99995158 0.16561335 0.91608136 0.99986647 0.91567744 0.41599017 0.00009776 0.91563605 0.16607278 0.99996197 0.66571293 0.41596995 0.99991745 0.16565530 0.16608835 0.00013002 0.91554749 0.91608796 0.99986503 0.91558133 0.66600648 0.99999689 0.66564218 0.91599033 0.99991041 0.16558685 0.66605578 0.99993042 0.66572405 0.16593275 0.99994270 0.41567453 0.41593976 0.99992430 0.41563826 0.16595043 0.00007067 0.16560991 0.41594758 0.00009909 0.74906595 0.74920590 0.07825857 0.74913069 0.49928306 0.07827977 0.49910960 0.74924902 0.07830124 0.99922442 0.49919772 0.07848619 0.49904283 0.99922940 0.07827775 0.24905056 0.24946626 0.07858791 0.24913195 0.99936632 0.07823680 0.99937853 0.24953088 0.07848809 0.49911945 0.49921177 0.07814170 0.24903705 0.74936758 0.07813297 0.24905014 0.49924307 0.07826049 0.99904997 0.74919565 0.07816056 0.74916160 0.24931242 0.07825565 0.74898171 0.99936637 0.07823851 0.49884102 0.24934330 0.07826458 0.99901150 0.99954906 0.07815477 0.33155369 0.33259087 0.15654175 0.08297554 0.58179219 0.15657195 0.08351677 0.33299309 0.15732671 0.83255280 0.58221670 0.15614299 0.58285434 0.08240125 0.15592927 0.58295112 0.83218024 0.15601938 0.33281912 0.08181258 0.15613856 0.83286293 0.83251062 0.15576183 0.58297760 0.58181560 0.15606686 0.58346948 0.33152425 0.15556095 0.33277914 0.58284850 0.15563220 0.83338197 0.33187593 0.15591524 0.33250181 0.83242296 0.15594115 0.08254461 0.08265936 0.15593615 0.08207373 0.83303971 0.15553918 0.83283706 0.08232943 0.15615414 0.41783498 0.41487569 0.23340338 0.41795493 0.16283906 0.23505109 0.16525672 0.41508954 0.23745671 0.66694333 0.16454548 0.23553952 0.16610429 0.66764376 0.23440236 0.91624151 0.91542200 0.23528210 0.91424981 0.66701084 0.23500072 0.66653921 0.91495619 0.23527737 0.16665638 0.16305040 0.23535334 0.91430109 0.41528403 0.23539516 0.91638826 0.16491439 0.23540842 0.66701353 0.41492195 0.23526410 0.41674623 0.91446489 0.23535149 0.41684671 0.66560284 0.23542573 0.16648099 0.91511208 0.23517247 0.66600917 0.66522695 0.23542198 0.49042523 0.35794593 0.32570056 0.40659889 0.51564512 0.31683569 0.25175767 0.44030891 0.32234434 0.08816931 0.53075257 0.31991720 0.40260694 0.44132531 0.33289915 0.16509896 0.43752646 0.31545353 0.54392121 0.45781448 0.40408914 0.29353202 0.58584228 0.42429767 0.41220050 0.46587384 0.41077536 position of ions in cartesian coordinates (Angst): 11.07154732 6.39507614 29.05152734 9.68619655 8.79463705 29.05021911 8.30088559 6.39530716 29.05100352 6.91438975 8.79578905 29.04853087 12.45804477 3.99414500 0.00284016 11.07218135 1.59455394 29.05130538 9.68660118 3.99395085 29.05001196 2.75730617 1.59470343 0.00377739 15.22887107 8.79585242 29.04848904 13.84293209 6.39468584 29.05231989 12.45765471 8.79491502 29.04980743 5.52809167 6.39515920 29.05038877 8.30065578 1.59320943 29.05074554 6.91428312 3.99366098 29.05021097 5.52807767 1.59337919 0.00205313 4.14188506 3.99373607 0.00287880 12.45800456 7.19352815 2.27360008 11.07328759 4.79388476 2.27421599 9.68700257 7.19394217 2.27483975 13.84557865 4.79306536 2.28021299 11.07201601 9.59413803 2.27415731 4.14410234 2.39525952 2.28316820 8.30203811 9.59545267 2.27296761 12.46327164 2.39587997 2.28026819 8.30104281 4.79320027 2.27020473 6.91513048 7.19508052 2.26995110 5.52872291 4.79350079 2.27365586 15.22949554 7.19342973 2.27075265 9.68793056 2.39378242 2.27351525 13.84382263 9.59545315 2.27301729 6.91282254 2.39407891 2.27377469 16.61689062 9.59720725 2.27058444 5.51960339 3.19338353 4.54791514 4.14507736 5.58609922 4.54879252 2.77187258 3.19724546 4.57072012 12.45791865 5.59017517 4.53633020 6.91883491 0.79117865 4.53012112 11.07627017 7.99020934 4.53273903 4.14345620 0.78552651 4.53620150 13.84884883 7.99338150 4.52525658 9.68867991 5.58632399 4.53411844 8.30665578 3.18314234 4.51942054 6.92048047 5.59624142 4.52149052 11.07936005 3.18651901 4.52971352 8.30090925 7.99253983 4.53046626 1.37338185 0.79365690 4.53032100 5.52785712 7.99846157 4.51878807 9.68997017 0.79048907 4.53665414 6.93233719 3.98344428 6.78093075 5.53651463 1.56350525 6.82880069 4.13321278 3.98549756 6.89868975 8.30648355 1.57988951 6.84299076 5.54263137 6.41040624 6.80995352 15.23287388 8.78945818 6.83551209 13.83373728 6.40432924 6.82733732 12.46186729 8.78498568 6.83537467 2.75156432 1.56553444 6.83758179 12.43887086 3.98736497 6.83879676 11.07409955 1.58343161 6.83918199 9.69521127 3.98388844 6.83498915 9.68971403 8.78026845 6.83752804 8.31127374 6.39081028 6.83968489 6.91863604 8.78648247 6.83232708 11.07162926 6.38720115 6.83957594 7.42155075 3.43683108 9.46238628 7.36637407 4.95098568 9.20484044 5.23204246 4.22764228 9.36488000 3.91972459 5.09604042 9.29436574 6.91012758 4.23740128 9.67152267 4.25584165 4.20092648 9.16468537 8.56827163 4.39572266 11.73976347 6.50194745 5.62498631 12.32686997 7.15257397 4.47310490 11.93401428 -------------------------------------------------------------------------------------------------------- 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 4728 (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) : 0.4225253E+04 (-0.2538969E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14408.378946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107923 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400599.25926428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41511190 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00203084 eigenvalues EBANDS = 2455.17848388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.25347767 eV energy without entropy = 4225.25550851 energy(sigma->0) = 4225.25415461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330073E+04 (-0.3932699E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14408.378946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107923 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400599.25926428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41511190 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00392054 eigenvalues EBANDS = -1874.90016758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.81922241 eV energy without entropy = -104.82314296 energy(sigma->0) = -104.82052926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.3216538E+03 (-0.3012102E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14408.378946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107923 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400599.25926428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41511190 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01370899 eigenvalues EBANDS = -2196.56374093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.47300732 eV energy without entropy = -426.48671631 energy(sigma->0) = -426.47757698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8387671E+01 (-0.8251410E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14408.378946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107923 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400599.25926428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41511190 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061742 eigenvalues EBANDS = -2204.94832006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86067801 eV energy without entropy = -434.87129543 energy(sigma->0) = -434.86421715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.2829415E+00 (-0.2822709E+00) number of electron 674.0000007 magnetization 69.8679013 augmentation part 188.4754533 magnetization 53.7934484 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14408.378946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E+02 rms(broyden)= 0.10243E+02 rms(prec ) = 0.10314E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107923 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400599.25926428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41511190 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01080420 eigenvalues EBANDS = -2205.23144837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14361954 eV energy without entropy = -435.15442374 energy(sigma->0) = -435.14722094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4839594E+02 (-0.1086132E+02) number of electron 674.0000007 magnetization 66.9028830 augmentation part 199.4309882 magnetization 50.7963937 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.740492 electrons x Angstroem Tr[quadrupol] -14396.501648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016041 eV added-field ion interaction 35.369367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72320E+01 rms(broyden)= 0.72314E+01 rms(prec ) = 0.77188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.00552074 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399777.57504626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.90492427 PAW double counting = 52314.66123718 -50606.67852913 entropy T*S EENTRO = 0.01831390 eigenvalues EBANDS = -2929.51227100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.74767624 eV energy without entropy = -386.76599014 energy(sigma->0) = -386.75378087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.4360272E+03 (-0.4745810E+02) number of electron 674.0000008 magnetization 65.3223949 augmentation part 181.4818286 magnetization 44.2792386 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.698648 electrons x Angstroem Tr[quadrupol] -14408.022229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.312720 eV added-field ion interaction -260.000516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15008E+02 rms(broyden)= 0.15008E+02 rms(prec ) = 0.20096E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 1.1133 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1092.33895819 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400649.16188306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.16507695 PAW double counting = 56640.11033342 -54967.57520619 entropy T*S EENTRO = -0.00919682 eigenvalues EBANDS = -2154.07112594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -822.77486938 eV energy without entropy = -822.76567256 energy(sigma->0) = -822.77180378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) : 0.3195005E+03 (-0.1209857E+02) number of electron 674.0000007 magnetization 62.6304696 augmentation part 195.8382517 magnetization 50.3097870 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.376440 electrons x Angstroem Tr[quadrupol] -14411.131423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165216 eV added-field ion interaction 92.238868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92741E+01 rms(broyden)= 0.92737E+01 rms(prec ) = 0.10487E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6462 1.4427 0.3322 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.72584721 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400349.78068945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.59655687 PAW double counting = 58749.99067964 -57102.95415783 entropy T*S EENTRO = -0.01823649 eigenvalues EBANDS = -2461.26257744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.27440342 eV energy without entropy = -503.25616693 energy(sigma->0) = -503.26832459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.8852631E+02 (-0.6920905E+01) number of electron 674.0000008 magnetization 60.2725685 augmentation part 200.6924972 magnetization 48.1685620 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.256403 electrons x Angstroem Tr[quadrupol] -14388.846133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001923 eV added-field ion interaction -11.482002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56042E+01 rms(broyden)= 0.56041E+01 rms(prec ) = 0.73322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.6963 0.6233 0.3981 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.16826956 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399717.12215393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35464756 PAW double counting = 61462.58272133 -59843.81888488 entropy T*S EENTRO = 0.00268207 eigenvalues EBANDS = -2878.34354938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74809362 eV energy without entropy = -414.75077569 energy(sigma->0) = -414.74898764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) : 0.1575707E+02 (-0.4393235E+01) number of electron 674.0000008 magnetization 58.6099350 augmentation part 199.8183544 magnetization 44.3625012 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.496979 electrons x Angstroem Tr[quadrupol] -14415.113145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.182401 eV added-field ion interaction -74.567389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46722E+01 rms(broyden)= 0.46717E+01 rms(prec ) = 0.67086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.8427 0.6607 0.4291 0.3822 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.90240451 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400343.33452545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21944219 PAW double counting = 61848.00278182 -60221.07895879 entropy T*S EENTRO = -0.00487881 eigenvalues EBANDS = -2182.12545823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.99101870 eV energy without entropy = -398.98613989 energy(sigma->0) = -398.98939243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.1430254E+02 (-0.2377213E+01) number of electron 674.0000007 magnetization 56.8621290 augmentation part 199.5001325 magnetization 40.8345947 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.925695 electrons x Angstroem Tr[quadrupol] -14427.235881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025069 eV added-field ion interaction -38.691709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44071E+01 rms(broyden)= 0.44069E+01 rms(prec ) = 0.55172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 2.1347 0.7268 0.4182 0.4182 0.1315 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.93541732 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400587.13961423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.37326011 PAW double counting = 62339.27069596 -60713.59374829 entropy T*S EENTRO = -0.01263311 eigenvalues EBANDS = -1961.95002888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.68847705 eV energy without entropy = -384.67584394 energy(sigma->0) = -384.68426602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9994 total energy-change (2. order) : 0.1044230E+02 (-0.7509763E+00) number of electron 674.0000007 magnetization 55.8272934 augmentation part 200.5231357 magnetization 39.6215128 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.134339 electrons x Angstroem Tr[quadrupol] -14419.216425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -5.615032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28166E+01 rms(broyden)= 0.28159E+01 rms(prec ) = 0.35470E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 2.0922 0.6006 0.6006 0.3986 0.3986 0.1303 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03663551 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400391.27646504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43347742 PAW double counting = 63160.53798783 -61544.09046951 entropy T*S EENTRO = 0.00524702 eigenvalues EBANDS = -2169.32076033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.24617305 eV energy without entropy = -374.25142007 energy(sigma->0) = -374.24792205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.5975322E+00 (-0.3528769E+00) number of electron 674.0000008 magnetization 55.1807055 augmentation part 200.8634764 magnetization 39.3802908 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.184937 electrons x Angstroem Tr[quadrupol] -14413.372248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001001 eV added-field ion interaction 5.522781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22990E+01 rms(broyden)= 0.22990E+01 rms(prec ) = 0.28897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5976 2.0972 0.4983 0.4983 0.4787 0.4787 0.3813 0.1306 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17397539 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400260.68021976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63191568 PAW double counting = 63047.85706963 -61430.98433737 entropy T*S EENTRO = -0.00488718 eigenvalues EBANDS = -2310.26539567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.84370522 eV energy without entropy = -374.83881804 energy(sigma->0) = -374.84207616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10105 total energy-change (2. order) : 0.9080492E+00 (-0.1312029E+00) number of electron 674.0000008 magnetization 53.8195329 augmentation part 200.9102436 magnetization 37.9250858 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.259240 electrons x Angstroem Tr[quadrupol] -14410.214911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001966 eV added-field ion interaction 6.194746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14744E+01 rms(broyden)= 0.14744E+01 rms(prec ) = 0.17117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.1353 0.7591 0.7591 0.5627 0.4236 0.4236 0.1305 0.2381 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84497487 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400193.77766164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.99815917 PAW double counting = 63036.79449741 -61419.82994239 entropy T*S EENTRO = -0.01396911 eigenvalues EBANDS = -2375.37988839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.93565602 eV energy without entropy = -373.92168691 energy(sigma->0) = -373.93099965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.3790051E+01 (-0.1323796E+00) number of electron 674.0000008 magnetization 51.8736986 augmentation part 201.0680232 magnetization 36.0306990 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.409152 electrons x Angstroem Tr[quadrupol] -14404.510784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004897 eV added-field ion interaction 8.556280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12478E+01 rms(broyden)= 0.12477E+01 rms(prec ) = 0.13693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 2.1158 0.9447 0.9447 0.5176 0.5176 0.3625 0.3625 0.1305 0.2370 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20357787 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400080.78742487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.67796464 PAW double counting = 63104.97470718 -61488.66278809 entropy T*S EENTRO = -0.00699607 eigenvalues EBANDS = -2490.55292199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72570726 eV energy without entropy = -377.71871119 energy(sigma->0) = -377.72337523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.5116606E+01 (-0.1224689E+00) number of electron 674.0000008 magnetization 49.0372708 augmentation part 201.0621861 magnetization 33.7617413 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.630764 electrons x Angstroem Tr[quadrupol] -14401.861394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011639 eV added-field ion interaction 33.892186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13607E+01 rms(broyden)= 0.13606E+01 rms(prec ) = 0.16461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.9038 1.1541 1.1541 0.6718 0.6718 0.3945 0.3945 0.1305 0.3061 0.2465 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.53274174 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400024.16022074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.78025244 PAW double counting = 63086.93084611 -61469.36194449 entropy T*S EENTRO = -0.01852657 eigenvalues EBANDS = -2575.97363609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84231353 eV energy without entropy = -382.82378696 energy(sigma->0) = -382.83613801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.5115208E+01 (-0.2116759E+00) number of electron 674.0000008 magnetization 47.0223242 augmentation part 200.6594923 magnetization 32.2601718 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.806384 electrons x Angstroem Tr[quadrupol] -14401.863503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019023 eV added-field ion interaction 52.952348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10208E+01 rms(broyden)= 0.10208E+01 rms(prec ) = 0.11347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.8043 1.8043 0.9135 0.6834 0.6834 0.5431 0.3718 0.3718 0.1305 0.2526 0.2240 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.58551945 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400030.19358649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75947877 PAW double counting = 62978.95943597 -61358.07703698 entropy T*S EENTRO = -0.00120019 eigenvalues EBANDS = -2594.41830646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.95752187 eV energy without entropy = -387.95632168 energy(sigma->0) = -387.95712180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.2830253E+01 (-0.7490747E-01) number of electron 674.0000008 magnetization 45.7744129 augmentation part 200.6520181 magnetization 31.3235004 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.934752 electrons x Angstroem Tr[quadrupol] -14401.883964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025562 eV added-field ion interaction 66.959623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75700E+00 rms(broyden)= 0.75674E+00 rms(prec ) = 0.79614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 1.9253 1.9253 0.6621 0.6621 0.7475 0.7475 0.3793 0.3793 0.1305 0.3063 0.2414 0.2414 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.58625618 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400027.15620587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.71460640 PAW double counting = 62971.74147320 -61349.99651293 entropy T*S EENTRO = -0.01108055 eigenvalues EBANDS = -2613.09448538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78777489 eV energy without entropy = -390.77669434 energy(sigma->0) = -390.78408138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10098 total energy-change (2. order) :-0.1290830E+01 (-0.2345002E-01) number of electron 674.0000008 magnetization 42.2322563 augmentation part 200.5067894 magnetization 28.1735585 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.904819 electrons x Angstroem Tr[quadrupol] -14402.047702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023951 eV added-field ion interaction 70.214714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65062E+00 rms(broyden)= 0.65048E+00 rms(prec ) = 0.71422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 2.0610 2.0610 0.7095 0.7095 0.7108 0.7108 0.7225 0.3987 0.3987 0.1305 0.2737 0.2594 0.2257 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.84295794 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400028.48159700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.57975245 PAW double counting = 62987.64273121 -61366.30331920 entropy T*S EENTRO = -0.01126312 eigenvalues EBANDS = -2614.77604107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.07860473 eV energy without entropy = -392.06734160 energy(sigma->0) = -392.07485035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11883 total energy-change (2. order) :-0.4610410E+01 (-0.1083212E+00) number of electron 674.0000008 magnetization 38.7357903 augmentation part 200.5257086 magnetization 25.9319073 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.966015 electrons x Angstroem Tr[quadrupol] -14400.851490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027300 eV added-field ion interaction 69.199136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69038E+00 rms(broyden)= 0.69036E+00 rms(prec ) = 0.79289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.2211 2.2211 0.8800 0.8800 0.6904 0.6904 0.6700 0.5399 0.3796 0.3796 0.1305 0.3120 0.2499 0.2264 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.82403125 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400009.28092150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.23378148 PAW double counting = 62997.06163234 -61376.06615261 entropy T*S EENTRO = -0.01349015 eigenvalues EBANDS = -2633.87606993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.68901505 eV energy without entropy = -396.67552490 energy(sigma->0) = -396.68451833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12267 total energy-change (2. order) :-0.3277074E+01 (-0.1089487E+00) number of electron 674.0000008 magnetization 34.4350844 augmentation part 200.4771039 magnetization 22.9359263 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.978750 electrons x Angstroem Tr[quadrupol] -14400.351140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028025 eV added-field ion interaction 61.350762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71028E+00 rms(broyden)= 0.71027E+00 rms(prec ) = 0.80517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 2.7371 2.3104 1.1103 1.1103 0.6542 0.6542 0.6363 0.6363 0.3851 0.3851 0.1305 0.3203 0.1891 0.2374 0.2374 0.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.97493175 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400008.40954784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.09044201 PAW double counting = 62945.75187414 -61324.42346154 entropy T*S EENTRO = -0.01373069 eigenvalues EBANDS = -2628.36477115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.96608924 eV energy without entropy = -399.95235855 energy(sigma->0) = -399.96151234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12537 total energy-change (2. order) :-0.3275293E+01 (-0.1352490E+00) number of electron 674.0000008 magnetization 30.2941624 augmentation part 200.3433994 magnetization 20.2624059 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.922836 electrons x Angstroem Tr[quadrupol] -14400.383368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024914 eV added-field ion interaction 49.585742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61049E+00 rms(broyden)= 0.61048E+00 rms(prec ) = 0.69961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 3.7705 2.2299 1.2361 1.2361 0.6504 0.6504 0.6537 0.6537 0.4846 0.3898 0.3898 0.1305 0.2861 0.2587 0.2271 0.1890 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.21302308 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400018.20551698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.86801149 PAW double counting = 62860.17914877 -61238.25338631 entropy T*S EENTRO = -0.01633929 eigenvalues EBANDS = -2608.45449717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.24138235 eV energy without entropy = -403.22504306 energy(sigma->0) = -403.23593592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.3518538E+01 (-0.1122429E+00) number of electron 674.0000008 magnetization 25.4038393 augmentation part 200.1949846 magnetization 16.9827219 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.798583 electrons x Angstroem Tr[quadrupol] -14400.785168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018657 eV added-field ion interaction 35.761421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67618E+00 rms(broyden)= 0.67617E+00 rms(prec ) = 0.81208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 4.7494 2.2985 1.3681 1.3681 0.6790 0.6790 0.6650 0.6650 0.5797 0.3884 0.3884 0.1305 0.2913 0.2913 0.2447 0.2274 0.1891 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.39495937 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400034.84800057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.28496822 PAW double counting = 62779.07641846 -61156.74959590 entropy T*S EENTRO = -0.02433248 eigenvalues EBANDS = -2579.32251145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.75992029 eV energy without entropy = -406.73558781 energy(sigma->0) = -406.75180947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12665 total energy-change (2. order) :-0.2838296E+01 (-0.1297749E+00) number of electron 674.0000008 magnetization 24.2148747 augmentation part 200.0374860 magnetization 18.0673506 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.630661 electrons x Angstroem Tr[quadrupol] -14404.034460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011636 eV added-field ion interaction 52.703071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67673E+00 rms(broyden)= 0.67672E+00 rms(prec ) = 0.80496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 4.7161 2.2819 1.3581 1.3581 0.6766 0.6766 0.6667 0.6667 0.5816 0.3884 0.3884 0.1305 0.2916 0.2916 0.2458 0.2272 0.1891 0.1904 0.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.34362993 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400070.28015061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19338293 PAW double counting = 62666.27449040 -61043.44128999 entropy T*S EENTRO = -0.02095386 eigenvalues EBANDS = -2562.09549952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59821665 eV energy without entropy = -409.57726280 energy(sigma->0) = -409.59123203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10598 total energy-change (2. order) :-0.5486291E+00 (-0.9016119E-02) number of electron 674.0000008 magnetization 24.7924147 augmentation part 200.0002802 magnetization 19.1883543 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.596750 electrons x Angstroem Tr[quadrupol] -14405.211598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010418 eV added-field ion interaction 60.552017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62931E+00 rms(broyden)= 0.62931E+00 rms(prec ) = 0.73769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 4.7048 2.2685 1.3519 1.3519 0.6774 0.6774 0.6700 0.6700 0.3866 0.5892 0.3881 0.3881 0.1305 0.2956 0.2956 0.2454 0.2275 0.1889 0.1908 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.19379405 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400081.54652604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73048574 PAW double counting = 62634.97791718 -61012.02185630 entropy T*S EENTRO = -0.02066836 eigenvalues EBANDS = -2558.88816605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14684571 eV energy without entropy = -410.12617735 energy(sigma->0) = -410.13995626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.1689231E+00 (-0.1634961E-02) number of electron 674.0000008 magnetization 25.2871779 augmentation part 200.0095590 magnetization 19.3932318 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.647151 electrons x Angstroem Tr[quadrupol] -14405.223105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012252 eV added-field ion interaction 71.458808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61590E+00 rms(broyden)= 0.61590E+00 rms(prec ) = 0.71581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7862 4.6810 2.2687 1.3491 1.3491 0.7920 0.6804 0.6804 0.6732 0.6732 0.5941 0.3880 0.3880 0.1305 0.2935 0.2935 0.2447 0.2274 0.1890 0.1903 0.2125 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.09875046 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400076.62609248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84270952 PAW double counting = 62648.39240971 -61025.46169267 entropy T*S EENTRO = -0.02272897 eigenvalues EBANDS = -2574.62945229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97792265 eV energy without entropy = -409.95519368 energy(sigma->0) = -409.97034633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.1228893E+00 (-0.8879119E-03) number of electron 674.0000008 magnetization 26.2610363 augmentation part 200.0152037 magnetization 20.1074617 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.681560 electrons x Angstroem Tr[quadrupol] -14405.274194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013590 eV added-field ion interaction 79.325265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60489E+00 rms(broyden)= 0.60489E+00 rms(prec ) = 0.70117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 4.6417 2.4007 2.3018 1.3488 1.3488 0.6940 0.6940 0.7067 0.7067 0.6085 0.3870 0.3870 0.4161 0.4161 0.1305 0.2844 0.2844 0.2471 0.2268 0.1897 0.1897 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.96387013 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400072.73483569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93326089 PAW double counting = 62655.67237185 -61032.73019529 entropy T*S EENTRO = -0.02371304 eigenvalues EBANDS = -2586.36396627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85503335 eV energy without entropy = -409.83132031 energy(sigma->0) = -409.84712900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) : 0.1230762E+00 (-0.1520852E-02) number of electron 674.0000008 magnetization 28.8610996 augmentation part 200.0266627 magnetization 22.2193137 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.642181 electrons x Angstroem Tr[quadrupol] -14403.398070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012065 eV added-field ion interaction 47.917751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66419E+00 rms(broyden)= 0.66419E+00 rms(prec ) = 0.80128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 4.8903 5.0334 2.4026 1.4115 1.4115 0.8254 0.8254 0.6655 0.6655 0.6880 0.5354 0.5354 0.3881 0.3881 0.1305 0.3070 0.3070 0.2467 0.2467 0.2262 0.1892 0.1901 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.55788182 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400065.90765937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12517407 PAW double counting = 62659.90532669 -61036.91010125 entropy T*S EENTRO = -0.02293422 eigenvalues EBANDS = -2561.90781899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73195719 eV energy without entropy = -409.70902298 energy(sigma->0) = -409.72431245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13310 total energy-change (2. order) : 0.4387218E+00 (-0.6103364E-02) number of electron 674.0000008 magnetization 33.7183111 augmentation part 200.0088696 magnetization 25.6436345 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.704527 electrons x Angstroem Tr[quadrupol] -14402.507727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014521 eV added-field ion interaction 37.855584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51408E+00 rms(broyden)= 0.51407E+00 rms(prec ) = 0.57033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 8.1664 5.3167 2.3685 1.4284 1.4284 0.9012 0.9012 0.6653 0.6653 0.6753 0.6753 0.5662 0.3883 0.3883 0.1305 0.3606 0.3078 0.3078 0.2500 0.2500 0.2262 0.1891 0.1903 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.49325818 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400066.26377180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62210355 PAW double counting = 62659.63016670 -61036.46647711 entropy T*S EENTRO = -0.01819289 eigenvalues EBANDS = -2551.71849608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29323539 eV energy without entropy = -409.27504250 energy(sigma->0) = -409.28717109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15539 total energy-change (2. order) :-0.2817272E+00 (-0.1999610E-01) number of electron 674.0000008 magnetization 30.0010364 augmentation part 199.9800997 magnetization 20.2301820 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.826030 electrons x Angstroem Tr[quadrupol] -14401.627692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019961 eV added-field ion interaction 39.455101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57030E+00 rms(broyden)= 0.57029E+00 rms(prec ) = 0.57875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 5.9402 5.3107 2.3530 1.4421 1.4421 0.8682 0.8682 0.6662 0.6662 0.4917 0.6852 0.6021 0.6021 0.3883 0.3883 0.3829 0.1305 0.3065 0.3065 0.2494 0.2494 0.2262 0.1892 0.1902 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.08733487 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400062.15999789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.79074688 PAW double counting = 62704.75719227 -61081.65133598 entropy T*S EENTRO = -0.00988867 eigenvalues EBANDS = -2557.81718813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57496258 eV energy without entropy = -409.56507391 energy(sigma->0) = -409.57166636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13512 total energy-change (2. order) :-0.1270263E+01 (-0.9267255E-02) number of electron 674.0000008 magnetization 20.9999947 augmentation part 199.9681711 magnetization 12.3398495 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.779177 electrons x Angstroem Tr[quadrupol] -14404.258426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017761 eV added-field ion interaction 65.114331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52008E+00 rms(broyden)= 0.52008E+00 rms(prec ) = 0.53716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 7.9311 2.4425 2.4425 2.2794 1.4852 1.4852 0.8341 0.8341 0.6699 0.6699 0.7178 0.7178 0.4783 0.4783 0.3885 0.3885 0.1305 0.3077 0.3077 0.2553 0.2499 0.2499 0.2262 0.1892 0.1901 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.74876480 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400080.91669973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38720832 PAW double counting = 62663.18535648 -61040.01822781 entropy T*S EENTRO = -0.01387687 eigenvalues EBANDS = -2564.64592532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84522607 eV energy without entropy = -410.83134920 energy(sigma->0) = -410.84060045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16527 total energy-change (2. order) :-0.1972789E+01 (-0.7170279E-01) number of electron 674.0000008 magnetization 13.8708977 augmentation part 199.8854449 magnetization 9.5203688 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.480076 electrons x Angstroem Tr[quadrupol] -14407.625663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006742 eV added-field ion interaction 47.280789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65924E+00 rms(broyden)= 0.65922E+00 rms(prec ) = 0.67649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 9.3497 2.9504 2.9504 2.2803 1.5003 1.5003 0.8481 0.8481 0.6715 0.6715 0.7409 0.7409 0.3889 0.3889 0.4439 0.4439 0.1305 0.3603 0.3099 0.3099 0.2494 0.2494 0.2262 0.1891 0.1904 0.2027 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.92624151 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400132.88375879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49577857 PAW double counting = 62583.55529161 -60960.43101492 entropy T*S EENTRO = -0.01980287 eigenvalues EBANDS = -2494.88892392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81801475 eV energy without entropy = -412.79821189 energy(sigma->0) = -412.81141380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16032 total energy-change (2. order) :-0.1024759E+01 (-0.3035754E-01) number of electron 674.0000008 magnetization 2.4169815 augmentation part 199.8487720 magnetization 0.2677106 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.141967 electrons x Angstroem Tr[quadrupol] -14409.324674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction 7.628153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55545E+00 rms(broyden)= 0.55544E+00 rms(prec ) = 0.57573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 12.7512 3.1295 3.1295 2.2851 1.5101 1.5101 0.8936 0.8936 0.6734 0.6734 0.7068 0.7068 0.5566 0.3897 0.3897 0.4182 0.4182 0.1305 0.3128 0.3128 0.2781 0.2495 0.2495 0.2262 0.1891 0.1904 0.1740 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27975866 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400169.91217525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54820687 PAW double counting = 62525.96106732 -60902.78885469 entropy T*S EENTRO = 0.01154407 eigenvalues EBANDS = -2418.37049438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84277334 eV energy without entropy = -413.85431740 energy(sigma->0) = -413.84662136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16521 total energy-change (2. order) :-0.1228850E+01 (-0.5545942E-01) number of electron 674.0000008 magnetization 2.0728157 augmentation part 199.8599587 magnetization 1.7927747 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.163964 electrons x Angstroem Tr[quadrupol] -14413.636938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -12.234522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42538E+00 rms(broyden)= 0.42537E+00 rms(prec ) = 0.44106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 13.3100 3.0137 3.0137 2.2352 1.5249 1.5249 0.9002 0.9002 0.6745 0.6745 0.6925 0.6925 0.6140 0.4105 0.4105 0.3868 0.3868 0.3485 0.1305 0.2991 0.2719 0.2719 0.2496 0.2496 0.2262 0.1893 0.1900 0.1734 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.41688613 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400227.68532067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41765766 PAW double counting = 62430.62617705 -60807.37199095 entropy T*S EENTRO = 0.00713249 eigenvalues EBANDS = -2340.91033875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07162298 eV energy without entropy = -415.07875547 energy(sigma->0) = -415.07400048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.8497826E-01 (-0.2053461E-02) number of electron 674.0000008 magnetization 4.2902760 augmentation part 199.8883602 magnetization 4.1865328 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.165445 electrons x Angstroem Tr[quadrupol] -14413.741880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000801 eV added-field ion interaction -14.319534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37343E+00 rms(broyden)= 0.37342E+00 rms(prec ) = 0.39157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 13.7697 3.0660 3.0660 2.0792 1.6375 1.6375 1.0402 1.0402 0.7637 0.7637 0.6753 0.6753 0.5559 0.5559 0.4897 0.4897 0.3890 0.3890 0.4498 0.1305 0.3111 0.3111 0.2570 0.2488 0.2488 0.2263 0.1892 0.1902 0.1738 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33186056 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400226.03288675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29992770 PAW double counting = 62455.92669709 -60832.99554458 entropy T*S EENTRO = 0.00562535 eigenvalues EBANDS = -2340.12045468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15660124 eV energy without entropy = -415.16222659 energy(sigma->0) = -415.15847636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13128 total energy-change (2. order) :-0.3565103E+00 (-0.4888214E-02) number of electron 674.0000008 magnetization 2.6654850 augmentation part 199.9295710 magnetization 2.1889224 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.132267 electrons x Angstroem Tr[quadrupol] -14413.152479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -12.237184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30306E+00 rms(broyden)= 0.30306E+00 rms(prec ) = 0.32645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 16.4239 3.0973 3.0973 1.8416 1.8416 1.7809 1.1654 1.1654 0.8513 0.8513 0.6717 0.6717 0.6031 0.6031 0.5035 0.4440 0.4440 0.3891 0.3891 0.1305 0.3291 0.2976 0.2976 0.2491 0.2491 0.2263 0.2354 0.1892 0.1902 0.1738 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.41449904 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400210.05868122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84309317 PAW double counting = 62521.48799237 -60899.22238624 entropy T*S EENTRO = 0.00715936 eigenvalues EBANDS = -2357.41296211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51311158 eV energy without entropy = -415.52027095 energy(sigma->0) = -415.51549804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14119 total energy-change (2. order) :-0.4126952E+00 (-0.7407531E-02) number of electron 674.0000008 magnetization 0.1751546 augmentation part 200.0070401 magnetization 0.0451635 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.213895 electrons x Angstroem Tr[quadrupol] -14414.044759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001338 eV added-field ion interaction -19.789344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30576E+00 rms(broyden)= 0.30575E+00 rms(prec ) = 0.35440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 18.7144 2.9766 2.9766 2.0209 2.0209 1.5448 1.2087 1.2087 0.9174 0.9174 0.6714 0.6714 0.5998 0.5998 0.5624 0.4734 0.4734 0.3886 0.3886 0.3587 0.1305 0.3037 0.3037 0.2583 0.2495 0.2495 0.2263 0.1892 0.1902 0.1991 0.1738 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.86151254 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400209.71285618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25972793 PAW double counting = 62547.59060632 -60926.05778301 entropy T*S EENTRO = 0.00391051 eigenvalues EBANDS = -2349.29909892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92580674 eV energy without entropy = -415.92971725 energy(sigma->0) = -415.92711025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13026 total energy-change (2. order) :-0.4214453E-02 (-0.4115378E-02) number of electron 674.0000008 magnetization -0.9147251 augmentation part 200.0586762 magnetization -0.5418041 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.288747 electrons x Angstroem Tr[quadrupol] -14414.890490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002439 eV added-field ion interaction -25.853041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29608E+00 rms(broyden)= 0.29608E+00 rms(prec ) = 0.35728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 20.8333 2.7851 2.7851 2.1845 2.1845 1.4546 1.3277 1.3277 1.0008 1.0008 0.6742 0.6742 0.6611 0.6611 0.6174 0.4573 0.4573 0.3887 0.3887 0.3980 0.1305 0.3100 0.3100 0.3021 0.2494 0.2494 0.2263 0.2393 0.1892 0.1902 0.1735 0.1733 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.79671527 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400212.08060034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10168486 PAW double counting = 62541.14137284 -60919.93208736 entropy T*S EENTRO = 0.00493901 eigenvalues EBANDS = -2340.39021954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93002120 eV energy without entropy = -415.93496021 energy(sigma->0) = -415.93166753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.9034244E-01 (-0.2017066E-02) number of electron 674.0000008 magnetization -0.3460576 augmentation part 200.0921637 magnetization 0.1831347 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.309660 electrons x Angstroem Tr[quadrupol] -14414.889125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002805 eV added-field ion interaction -25.877703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24867E+00 rms(broyden)= 0.24867E+00 rms(prec ) = 0.28962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 21.4074 2.7735 2.7735 2.2866 2.2866 1.4310 1.4310 1.4433 0.9923 0.9923 0.6754 0.6754 0.6848 0.6848 0.6232 0.3890 0.3890 0.4330 0.4330 0.4243 0.4243 0.1305 0.3225 0.3059 0.2819 0.2489 0.2489 0.2263 0.2380 0.1892 0.1902 0.1736 0.1723 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77168702 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400198.61009687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82052836 PAW double counting = 62548.03350167 -60927.11244561 entropy T*S EENTRO = 0.00622227 eigenvalues EBANDS = -2353.35793453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02036364 eV energy without entropy = -416.02658591 energy(sigma->0) = -416.02243773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.3008936E+00 (-0.9861550E-03) number of electron 674.0000008 magnetization 0.1946678 augmentation part 200.1119895 magnetization 0.6152632 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.277673 electrons x Angstroem Tr[quadrupol] -14414.273837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction -22.376158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19053E+00 rms(broyden)= 0.19053E+00 rms(prec ) = 0.22419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 21.6694 2.8038 2.8038 2.2437 2.2437 1.5574 1.5574 1.4923 1.0094 1.0094 0.7461 0.7461 0.6751 0.6751 0.5762 0.5273 0.5273 0.4571 0.4571 0.3888 0.3888 0.1305 0.3406 0.3009 0.3009 0.2642 0.2495 0.2495 0.2263 0.2359 0.1892 0.1902 0.1737 0.1717 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.27378148 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400179.36222025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41234919 PAW double counting = 62562.94506108 -60942.17796869 entropy T*S EENTRO = 0.00517146 eigenvalues EBANDS = -2375.84560557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32125725 eV energy without entropy = -416.32642871 energy(sigma->0) = -416.32298107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.1498176E+00 (-0.7144148E-03) number of electron 674.0000008 magnetization 0.4566366 augmentation part 200.1299961 magnetization 0.7746894 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.229682 electrons x Angstroem Tr[quadrupol] -14413.652720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -17.823503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18151E+00 rms(broyden)= 0.18151E+00 rms(prec ) = 0.22738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 21.8488 2.7940 2.7940 2.0650 2.0650 1.7635 1.6265 1.6265 1.0838 1.0838 0.8366 0.8366 0.6728 0.6728 0.5958 0.5958 0.5090 0.4682 0.4682 0.3887 0.3887 0.3965 0.1305 0.3172 0.3172 0.3003 0.2610 0.2483 0.2483 0.2263 0.2335 0.1892 0.1902 0.1737 0.1718 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.82714889 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400159.68589371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19563313 PAW double counting = 62564.50701183 -60943.74574950 entropy T*S EENTRO = 0.00427294 eigenvalues EBANDS = -2400.00167245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47107480 eV energy without entropy = -416.47534775 energy(sigma->0) = -416.47249912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11489 total energy-change (2. order) :-0.4290985E-01 (-0.1107497E-02) number of electron 674.0000008 magnetization 0.7726791 augmentation part 200.1518909 magnetization 0.9942649 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.180360 electrons x Angstroem Tr[quadrupol] -14412.920783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction -9.152951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15432E+00 rms(broyden)= 0.15432E+00 rms(prec ) = 0.19616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 21.8991 2.8007 2.8007 2.5542 2.1451 2.1451 1.3008 1.3008 1.1960 1.1960 0.9242 0.9242 0.6730 0.6730 0.6437 0.6437 0.4663 0.4663 0.4695 0.4695 0.3888 0.3888 0.1305 0.3457 0.3253 0.3072 0.2758 0.2494 0.2494 0.2263 0.2425 0.2341 0.1892 0.1902 0.1737 0.1717 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.49829267 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400131.55490984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02918253 PAW double counting = 62561.48975698 -60940.74550754 entropy T*S EENTRO = 0.00365809 eigenvalues EBANDS = -2436.66263160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51398466 eV energy without entropy = -416.51764274 energy(sigma->0) = -416.51520402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.1108995E+00 (-0.1247664E-02) number of electron 674.0000008 magnetization 1.1880335 augmentation part 200.1784363 magnetization 1.2963634 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.094328 electrons x Angstroem Tr[quadrupol] -14411.698434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction -5.631281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13061E+00 rms(broyden)= 0.13060E+00 rms(prec ) = 0.16894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 21.7645 2.8077 2.8077 2.9286 2.2740 2.2740 1.2867 1.2867 1.2155 1.2155 0.9564 0.9564 0.6737 0.6737 0.6749 0.6749 0.4705 0.4705 0.3888 0.3888 0.4701 0.4701 0.4465 0.1305 0.3224 0.3017 0.3017 0.2569 0.2496 0.2496 0.2263 0.2346 0.1892 0.1901 0.1908 0.1736 0.1718 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02065361 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400099.91903450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78517927 PAW double counting = 62562.03599289 -60941.34044038 entropy T*S EENTRO = 0.00227206 eigenvalues EBANDS = -2471.63768118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62488417 eV energy without entropy = -416.62715623 energy(sigma->0) = -416.62564152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.9469766E-01 (-0.9208018E-03) number of electron 674.0000008 magnetization 1.7182763 augmentation part 200.1927423 magnetization 1.6882751 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.023539 electrons x Angstroem Tr[quadrupol] -14410.562305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.983861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96366E-01 rms(broyden)= 0.96364E-01 rms(prec ) = 0.12280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 21.5010 3.2734 2.7915 2.7915 2.5035 2.5035 1.2928 1.2928 1.2339 1.2339 0.9915 0.9915 0.6741 0.6741 0.6988 0.6988 0.5349 0.5349 0.4876 0.4649 0.4649 0.3888 0.3888 0.1305 0.3323 0.3063 0.3063 0.2892 0.2571 0.2489 0.2489 0.2263 0.2328 0.1892 0.1902 0.1736 0.1718 0.1653 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66831772 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400072.60607945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59060436 PAW double counting = 62562.80086259 -60942.11374954 entropy T*S EENTRO = 0.00210568 eigenvalues EBANDS = -2503.48981727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71958183 eV energy without entropy = -416.72168751 energy(sigma->0) = -416.72028373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11660 total energy-change (2. order) :-0.1332710E+00 (-0.9961224E-03) number of electron 674.0000008 magnetization 1.7257240 augmentation part 200.2041611 magnetization 1.5214099 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.058460 electrons x Angstroem Tr[quadrupol] -14409.034026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 2.443474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68486E-01 rms(broyden)= 0.68483E-01 rms(prec ) = 0.72654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 21.5274 3.4306 2.7849 2.7849 2.6393 2.6393 1.2846 1.2846 1.2437 1.2437 1.0113 1.0113 0.6739 0.6739 0.7058 0.7058 0.5743 0.5743 0.4486 0.4486 0.3888 0.3888 0.4316 0.4316 0.1305 0.3492 0.3095 0.3095 0.2770 0.2488 0.2488 0.2263 0.2449 0.2355 0.1892 0.1902 0.1737 0.1717 0.1653 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09556880 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400040.23604176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35956995 PAW double counting = 62566.23034860 -60945.53251485 entropy T*S EENTRO = 0.00187565 eigenvalues EBANDS = -2539.19983331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85285287 eV energy without entropy = -416.85472852 energy(sigma->0) = -416.85347809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.9598173E-01 (-0.4062212E-03) number of electron 674.0000008 magnetization 1.2297829 augmentation part 200.2124129 magnetization 0.9739290 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110005 electrons x Angstroem Tr[quadrupol] -14407.948712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction 4.269740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64810E-01 rms(broyden)= 0.64808E-01 rms(prec ) = 0.68660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 21.8624 3.7408 2.8026 2.8026 2.5998 2.5998 1.5095 1.5095 1.1474 1.1474 0.9310 0.9310 0.8254 0.8254 0.6739 0.6739 0.7056 0.7056 0.5050 0.5050 0.4611 0.4611 0.3888 0.3888 0.3879 0.1305 0.3220 0.3044 0.3044 0.2765 0.2489 0.2489 0.2507 0.2263 0.2333 0.1892 0.1902 0.1737 0.1718 0.1653 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.92158102 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400017.74297741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20085154 PAW double counting = 62569.77815749 -60949.08283725 entropy T*S EENTRO = 0.00204960 eigenvalues EBANDS = -2563.45383364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94883460 eV energy without entropy = -416.95088420 energy(sigma->0) = -416.94951780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.2363271E-01 (-0.2794019E-03) number of electron 674.0000008 magnetization 1.0230718 augmentation part 200.2221973 magnetization 0.8385860 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.142679 electrons x Angstroem Tr[quadrupol] -14407.172331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction 3.409435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55375E-01 rms(broyden)= 0.55374E-01 rms(prec ) = 0.62618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 21.9747 4.4054 2.8108 2.8108 2.0993 2.0993 2.0859 1.8920 1.2860 1.2860 0.9465 0.9465 0.9060 0.9060 0.6741 0.6741 0.7026 0.7026 0.5961 0.4843 0.4843 0.4600 0.4600 0.3888 0.3888 0.1305 0.3532 0.3232 0.3049 0.3049 0.2722 0.2490 0.2490 0.2480 0.2263 0.2336 0.1892 0.1902 0.1737 0.1718 0.1653 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.06103408 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -400001.90064970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12903798 PAW double counting = 62576.66878837 -60956.03428707 entropy T*S EENTRO = 0.00168535 eigenvalues EBANDS = -2578.32625038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97246731 eV energy without entropy = -416.97415266 energy(sigma->0) = -416.97302910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.2460486E-01 (-0.2446168E-03) number of electron 674.0000008 magnetization 1.1300842 augmentation part 200.2306175 magnetization 0.9738732 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.159996 electrons x Angstroem Tr[quadrupol] -14406.823286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 11.938452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58378E-01 rms(broyden)= 0.58378E-01 rms(prec ) = 0.71099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 21.8440 5.3144 2.8076 2.8076 2.3799 2.3397 2.3397 1.3862 1.3862 1.4501 0.9772 0.9772 0.9707 0.9707 0.6739 0.6739 0.7225 0.6883 0.6883 0.5055 0.5055 0.4601 0.4601 0.3888 0.3888 0.4080 0.1305 0.3370 0.3086 0.3086 0.3041 0.2709 0.2489 0.2489 0.2478 0.2263 0.2336 0.1892 0.1902 0.1737 0.1718 0.1653 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.58989790 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399986.34516196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06541216 PAW double counting = 62586.05465085 -60965.48857385 entropy T*S EENTRO = 0.00160514 eigenvalues EBANDS = -2602.30307648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99707217 eV energy without entropy = -416.99867731 energy(sigma->0) = -416.99760722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.7822651E-01 (-0.4122072E-03) number of electron 674.0000008 magnetization 0.7692751 augmentation part 200.2346366 magnetization 0.5808989 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.209931 electrons x Angstroem Tr[quadrupol] -14405.759763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction 10.027313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45202E-01 rms(broyden)= 0.45200E-01 rms(prec ) = 0.47056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 21.7915 7.7461 2.8147 2.8147 2.3536 2.3536 2.3361 1.3688 1.3688 1.3886 1.3886 0.9678 0.9678 0.9361 0.9361 0.6739 0.6739 0.6830 0.6830 0.5569 0.5026 0.5026 0.4602 0.4602 0.3888 0.3888 0.3674 0.1305 0.3284 0.3070 0.3070 0.2932 0.2696 0.2490 0.2490 0.2477 0.2263 0.2336 0.1892 0.1902 0.1737 0.1718 0.1653 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67821860 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399969.21751967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96428892 PAW double counting = 62596.90674907 -60976.37935762 entropy T*S EENTRO = 0.00172718 eigenvalues EBANDS = -2617.45757922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07529868 eV energy without entropy = -417.07702586 energy(sigma->0) = -417.07587441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.1567820E+00 (-0.4692083E-03) number of electron 674.0000008 magnetization 0.1069119 augmentation part 200.2337019 magnetization -0.0295931 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.227197 electrons x Angstroem Tr[quadrupol] -14405.033944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 8.140531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39818E-01 rms(broyden)= 0.39817E-01 rms(prec ) = 0.43245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 22.3274 5.9728 2.6551 2.6551 2.8121 2.0206 1.5331 1.5331 1.2215 1.2215 0.9371 0.9371 0.7144 0.7144 0.6493 0.6493 0.5045 0.5045 0.5377 0.5377 0.4370 0.4370 0.0916 0.3891 0.3586 0.3193 0.2995 0.2995 0.1654 0.1679 0.1737 0.1718 0.1903 0.1903 0.2791 0.2683 0.2322 0.2341 0.2488 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79121571 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399957.18511385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79843174 PAW double counting = 62598.36862285 -60977.82566372 entropy T*S EENTRO = 0.00169052 eigenvalues EBANDS = -2627.60943801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23208070 eV energy without entropy = -417.23377122 energy(sigma->0) = -417.23264421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12297 total energy-change (2. order) :-0.2642635E-02 (-0.5280871E-03) number of electron 674.0000008 magnetization 0.2851774 augmentation part 200.2216250 magnetization 0.3034696 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.158762 electrons x Angstroem Tr[quadrupol] -14405.817342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction 4.741124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20038E-01 rms(broyden)= 0.20035E-01 rms(prec ) = 0.21212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 21.7362 7.0774 2.6032 2.6032 2.8595 1.9535 1.9535 1.6635 1.2132 1.2132 0.9329 0.9329 0.7269 0.7269 0.6407 0.6407 0.5038 0.5038 0.5473 0.5473 0.4891 0.4891 0.0997 0.3891 0.3708 0.3291 0.2942 0.2942 0.2938 0.1653 0.1681 0.1718 0.1737 0.1906 0.1906 0.2714 0.2320 0.2348 0.2534 0.2463 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39258177 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399975.77919918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86266850 PAW double counting = 62591.19630698 -60970.60855190 entropy T*S EENTRO = 0.00176626 eigenvalues EBANDS = -2605.72846984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23472334 eV energy without entropy = -417.23648959 energy(sigma->0) = -417.23531209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11052 total energy-change (2. order) :-0.3375012E-01 (-0.1719728E-03) number of electron 674.0000008 magnetization 0.2698012 augmentation part 200.2166517 magnetization 0.2437638 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.168148 electrons x Angstroem Tr[quadrupol] -14405.868837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000827 eV added-field ion interaction 12.045077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14539E-01 rms(broyden)= 0.14539E-01 rms(prec ) = 0.16188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 21.6653 8.0391 2.6097 2.6097 2.8702 2.0183 2.0183 1.6974 1.2105 1.2105 0.9318 0.9318 0.7622 0.7622 0.6815 0.6815 0.5146 0.5146 0.5502 0.5502 0.5212 0.5212 0.5021 0.0975 0.3899 0.3698 0.3311 0.3014 0.2930 0.2930 0.1653 0.1681 0.1718 0.1737 0.1905 0.1905 0.2710 0.2335 0.2335 0.2449 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.69644448 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399972.34724611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84269317 PAW double counting = 62590.98291183 -60970.35322076 entropy T*S EENTRO = 0.00176171 eigenvalues EBANDS = -2616.51999184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26847345 eV energy without entropy = -417.27023517 energy(sigma->0) = -417.26906069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.3154427E-01 (-0.7773845E-04) number of electron 674.0000008 magnetization 0.1082765 augmentation part 200.2135298 magnetization 0.0784276 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.168025 electrons x Angstroem Tr[quadrupol] -14405.598916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000826 eV added-field ion interaction 8.526988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13520E-01 rms(broyden)= 0.13520E-01 rms(prec ) = 0.15191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 21.8412 9.5790 2.6162 2.6162 2.8801 2.1445 2.1445 1.2454 1.2454 1.2853 1.2853 0.9305 0.9305 0.7380 0.7380 0.6517 0.6517 0.5906 0.5906 0.5109 0.5109 0.5157 0.5157 0.0912 0.3950 0.3808 0.3607 0.3251 0.2967 0.2967 0.2945 0.1904 0.1904 0.1653 0.1680 0.1737 0.1718 0.2708 0.2336 0.2336 0.2446 0.2482 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17835726 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399970.87500951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81561225 PAW double counting = 62591.30998084 -60970.66896116 entropy T*S EENTRO = 0.00171318 eigenvalues EBANDS = -2614.48988464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30001772 eV energy without entropy = -417.30173090 energy(sigma->0) = -417.30058878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) :-0.6623446E-01 (-0.1476880E-03) number of electron 674.0000008 magnetization 0.0422882 augmentation part 200.2123193 magnetization 0.0309199 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.156175 electrons x Angstroem Tr[quadrupol] -14405.407262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction 6.527723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18208E-01 rms(broyden)= 0.18208E-01 rms(prec ) = 0.25610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 21.8968 10.6501 2.6023 2.6023 2.8816 2.2490 2.2490 1.5134 1.5134 1.2278 1.2278 0.9358 0.9358 0.7310 0.7310 0.6962 0.6962 0.6278 0.5540 0.5540 0.5064 0.5064 0.4871 0.4871 0.0917 0.3983 0.3691 0.3388 0.3092 0.2943 0.2943 0.2960 0.1903 0.1903 0.1653 0.1680 0.1737 0.1718 0.2708 0.2334 0.2334 0.2436 0.2484 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17920492 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399969.01490291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75135998 PAW double counting = 62590.33010295 -60969.68307437 entropy T*S EENTRO = 0.00170678 eigenvalues EBANDS = -2614.35882359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36625218 eV energy without entropy = -417.36795896 energy(sigma->0) = -417.36682111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.3647796E-01 (-0.3642460E-04) number of electron 674.0000008 magnetization -0.0149923 augmentation part 200.2130721 magnetization -0.0180684 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.148161 electrons x Angstroem Tr[quadrupol] -14405.612598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction 10.613290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17059E-01 rms(broyden)= 0.17059E-01 rms(prec ) = 0.24735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 17.7489 8.3525 2.5900 2.5900 2.6130 2.0088 2.0088 1.4507 1.4507 0.8863 0.8863 0.9347 0.8477 0.8477 0.7471 0.5963 0.5963 0.5169 0.5169 0.4672 0.4672 0.0745 0.4296 0.3795 0.3645 0.3351 0.1653 0.1739 0.1714 0.1674 0.1900 0.2123 0.3096 0.2882 0.2815 0.2706 0.2324 0.2516 0.2472 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26484287 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399969.27632682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71717062 PAW double counting = 62589.28859714 -60968.64330246 entropy T*S EENTRO = 0.00170648 eigenvalues EBANDS = -2618.18359204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40273015 eV energy without entropy = -417.40443663 energy(sigma->0) = -417.40329897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.1345862E-01 (-0.1326561E-04) number of electron 674.0000008 magnetization 0.0101825 augmentation part 200.2138408 magnetization 0.0187140 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.136864 electrons x Angstroem Tr[quadrupol] -14405.782459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 11.845838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16906E-01 rms(broyden)= 0.16906E-01 rms(prec ) = 0.24123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 17.7080 8.9111 2.5951 2.5951 2.6710 2.1384 2.1384 1.5010 1.5010 0.8925 0.8925 0.9590 0.8409 0.8409 0.8230 0.6362 0.5702 0.5702 0.5325 0.5325 0.4748 0.4748 0.0795 0.3810 0.3681 0.3606 0.1653 0.1671 0.1713 0.1738 0.1900 0.2096 0.3165 0.2990 0.2860 0.2320 0.2695 0.2713 0.2518 0.2454 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.49748490 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399971.32369161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70851261 PAW double counting = 62588.90260484 -60968.26677356 entropy T*S EENTRO = 0.00181413 eigenvalues EBANDS = -2617.36431413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41618877 eV energy without entropy = -417.41800289 energy(sigma->0) = -417.41679347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.2108329E-01 (-0.1619368E-04) number of electron 674.0000008 magnetization 0.0506578 augmentation part 200.2126726 magnetization 0.0510694 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.129830 electrons x Angstroem Tr[quadrupol] -14405.669088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 7.750753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10185E-01 rms(broyden)= 0.10184E-01 rms(prec ) = 0.14511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 17.5878 9.5908 2.6254 2.6254 2.6507 2.6507 2.0943 1.4669 1.4669 1.1172 0.9000 0.9000 0.9238 0.8451 0.8451 0.6777 0.5968 0.5968 0.5294 0.5294 0.4874 0.4874 0.0774 0.4026 0.3781 0.3573 0.3346 0.1653 0.1671 0.1713 0.1738 0.2037 0.1900 0.3168 0.2944 0.2853 0.2331 0.2703 0.2658 0.2444 0.2499 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40245470 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399972.98366333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69186563 PAW double counting = 62589.10339305 -60968.47227404 entropy T*S EENTRO = 0.00174477 eigenvalues EBANDS = -2611.60896690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43727205 eV energy without entropy = -417.43901683 energy(sigma->0) = -417.43785364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) :-0.1073208E-01 (-0.1501806E-04) number of electron 674.0000008 magnetization 0.0563108 augmentation part 200.2116749 magnetization 0.0477145 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.117060 electrons x Angstroem Tr[quadrupol] -14405.710817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction 5.591322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61386E-02 rms(broyden)= 0.61383E-02 rms(prec ) = 0.82233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 17.5683 9.9118 2.6214 2.6214 2.7532 2.7532 2.0662 1.6255 1.2649 1.2649 0.9228 0.9228 0.9217 0.8865 0.8865 0.6224 0.6224 0.6427 0.5642 0.4951 0.4951 0.5017 0.5017 0.0740 0.3831 0.3831 0.3597 0.1653 0.1672 0.1738 0.1713 0.1901 0.2044 0.3217 0.3066 0.2919 0.2815 0.2695 0.2640 0.2332 0.2440 0.2500 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24311577 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399975.71503393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68714697 PAW double counting = 62588.40372647 -60967.77456402 entropy T*S EENTRO = 0.00178781 eigenvalues EBANDS = -2606.72235727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44800413 eV energy without entropy = -417.44979194 energy(sigma->0) = -417.44860007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8717 total energy-change (2. order) :-0.2455645E-02 (-0.5038649E-05) number of electron 674.0000008 magnetization 0.0387936 augmentation part 200.2114830 magnetization 0.0284757 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.111722 electrons x Angstroem Tr[quadrupol] -14405.915457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 8.003072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42590E-02 rms(broyden)= 0.42588E-02 rms(prec ) = 0.50390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 17.5586 10.2426 2.6209 2.6209 2.9689 2.6690 2.0681 1.7342 1.2548 1.2548 0.9366 0.9366 0.9762 0.9762 0.9392 0.6528 0.6528 0.5928 0.5928 0.5044 0.5044 0.5269 0.5269 0.0751 0.3977 0.3977 0.3591 0.1653 0.1671 0.1738 0.1713 0.1901 0.2046 0.3282 0.3149 0.3149 0.2916 0.2816 0.2702 0.2333 0.2570 0.2436 0.2496 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65490147 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399977.36807339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68763448 PAW double counting = 62587.62636059 -60966.99593285 entropy T*S EENTRO = 0.00182239 eigenvalues EBANDS = -2607.48534653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45045978 eV energy without entropy = -417.45228217 energy(sigma->0) = -417.45106724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7962 total energy-change (2. order) :-0.1604676E-02 (-0.3960358E-05) number of electron 674.0000008 magnetization 0.0284516 augmentation part 200.2111536 magnetization 0.0205000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.104875 electrons x Angstroem Tr[quadrupol] -14405.906300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 5.948062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32496E-02 rms(broyden)= 0.32494E-02 rms(prec ) = 0.43370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 11.2350 11.2350 2.9870 2.3682 2.3682 2.4316 1.9146 1.9146 1.3866 0.8526 0.8526 0.9252 0.8614 0.7834 0.7834 0.6464 0.5242 0.5242 0.5683 0.5683 0.0664 0.4576 0.4113 0.3615 0.3568 0.3213 0.1906 0.1651 0.1670 0.1739 0.1713 0.2989 0.2861 0.2722 0.2627 0.2329 0.2368 0.2521 0.2480 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59993525 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399978.92698147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68819120 PAW double counting = 62586.72452523 -60966.09120727 entropy T*S EENTRO = 0.00179445 eigenvalues EBANDS = -2603.87649591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45206446 eV energy without entropy = -417.45385890 energy(sigma->0) = -417.45266260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7178 total energy-change (2. order) :-0.9116229E-03 (-0.1934310E-05) number of electron 674.0000008 magnetization 0.0154590 augmentation part 200.2113180 magnetization 0.0095670 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.103227 electrons x Angstroem Tr[quadrupol] -14405.874924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 4.930622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30902E-02 rms(broyden)= 0.30901E-02 rms(prec ) = 0.42649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 11.2052 11.2052 3.6794 2.4104 2.4104 2.5098 1.9471 1.8490 1.5064 0.8466 0.8466 0.9382 0.8618 0.7739 0.7739 0.7592 0.5368 0.5368 0.5633 0.5633 0.0666 0.4671 0.4228 0.4055 0.3618 0.3525 0.1903 0.1651 0.1670 0.1739 0.1713 0.3217 0.2985 0.2861 0.2719 0.2598 0.2332 0.2374 0.2509 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.58250549 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399979.27681795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68852176 PAW double counting = 62586.88864360 -60966.25591939 entropy T*S EENTRO = 0.00180097 eigenvalues EBANDS = -2602.50988461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45297608 eV energy without entropy = -417.45477705 energy(sigma->0) = -417.45357640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7067 total energy-change (2. order) :-0.8769851E-03 (-0.1858250E-05) number of electron 674.0000008 magnetization 0.0011240 augmentation part 200.2115426 magnetization -0.0018754 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.100168 electrons x Angstroem Tr[quadrupol] -14405.921353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 4.784478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13038E-02 rms(broyden)= 0.13035E-02 rms(prec ) = 0.15918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 13.3242 10.3076 3.9678 2.3991 2.3991 2.5819 2.0911 1.6508 1.6508 0.8369 0.8369 0.9699 0.9699 0.8600 0.7495 0.7495 0.6792 0.5350 0.5350 0.5375 0.5375 0.0662 0.4655 0.4146 0.3616 0.3487 0.1899 0.1651 0.1671 0.1739 0.1713 0.3240 0.3230 0.2971 0.2863 0.2717 0.2599 0.2332 0.2373 0.2509 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43637928 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399980.14811630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68831939 PAW double counting = 62586.46650748 -60965.83367830 entropy T*S EENTRO = 0.00180542 eigenvalues EBANDS = -2601.49324408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45385306 eV energy without entropy = -417.45565848 energy(sigma->0) = -417.45445487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6783 total energy-change (2. order) :-0.5601709E-03 (-0.1071194E-05) number of electron 674.0000008 magnetization 0.0029301 augmentation part 200.2118924 magnetization 0.0028188 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.099111 electrons x Angstroem Tr[quadrupol] -14406.042531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction 6.803996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75219E-03 rms(broyden)= 0.75180E-03 rms(prec ) = 0.80492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 13.3323 10.5175 3.9837 2.3414 2.3414 2.5891 2.1027 1.8770 1.8770 1.1104 1.0523 0.7933 0.7933 0.8763 0.7860 0.7367 0.7367 0.6275 0.5491 0.5491 0.0665 0.5589 0.5297 0.4187 0.1651 0.1670 0.1736 0.1712 0.1900 0.3702 0.3624 0.3404 0.3230 0.3040 0.3040 0.2846 0.2719 0.2600 0.2337 0.2365 0.2510 0.2473 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45590403 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399980.37660414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68732625 PAW double counting = 62586.17984266 -60965.54594981 entropy T*S EENTRO = 0.00181244 eigenvalues EBANDS = -2603.28491872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45441323 eV energy without entropy = -417.45622567 energy(sigma->0) = -417.45501738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5364 total energy-change (2. order) :-0.3031607E-03 (-0.4958634E-06) number of electron 674.0000008 magnetization 0.0044339 augmentation part 200.2116888 magnetization 0.0040363 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.098488 electrons x Angstroem Tr[quadrupol] -14406.094425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction 7.642727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60056E-03 rms(broyden)= 0.60018E-03 rms(prec ) = 0.72821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 13.3446 10.6175 4.2821 2.3572 2.3572 2.4183 2.2371 2.0558 2.0558 1.2334 1.0882 0.7917 0.7917 0.9108 0.8483 0.7492 0.7492 0.6463 0.5437 0.5437 0.5738 0.5542 0.0642 0.4617 0.4088 0.3783 0.3606 0.3408 0.1903 0.1650 0.1669 0.1734 0.1714 0.3214 0.3004 0.2901 0.2812 0.2725 0.2600 0.2341 0.2365 0.2506 0.2474 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.29463812 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399980.56710631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68777079 PAW double counting = 62586.23401598 -60965.59882344 entropy T*S EENTRO = 0.00180958 eigenvalues EBANDS = -2603.93519518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45471640 eV energy without entropy = -417.45652598 energy(sigma->0) = -417.45531959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5134 total energy-change (2. order) :-0.2810792E-03 (-0.3617351E-06) number of electron 674.0000008 magnetization 0.0009003 augmentation part 200.2114903 magnetization 0.0001592 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.097801 electrons x Angstroem Tr[quadrupol] -14406.102725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 7.589453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54786E-03 rms(broyden)= 0.54746E-03 rms(prec ) = 0.73842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 11.4488 8.2942 5.3332 2.4706 2.4706 1.9649 1.8198 1.3388 1.3388 1.0970 1.0970 0.7755 0.7755 0.5606 0.5606 0.0612 0.7234 0.6574 0.6574 0.5700 0.5700 0.5826 0.3897 0.1775 0.1650 0.1663 0.1713 0.3628 0.3628 0.3403 0.3176 0.3020 0.2924 0.2804 0.2739 0.2338 0.2338 0.2568 0.2473 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.24136839 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399980.79547276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68831934 PAW double counting = 62586.29840030 -60965.66248604 entropy T*S EENTRO = 0.00180687 eigenvalues EBANDS = -2603.65510763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45499747 eV energy without entropy = -417.45680435 energy(sigma->0) = -417.45559976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4417 total energy-change (2. order) :-0.1829012E-03 (-0.2288858E-06) number of electron 674.0000008 magnetization 0.0020854 augmentation part 200.2115719 magnetization 0.0020451 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.097356 electrons x Angstroem Tr[quadrupol] -14406.095436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 7.264399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31250E-03 rms(broyden)= 0.31180E-03 rms(prec ) = 0.37084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 11.4663 8.2566 5.5886 2.5433 2.5433 1.9850 1.8726 1.3309 1.3309 1.3578 1.0605 0.8048 0.8048 0.8155 0.5754 0.5754 0.6974 0.6974 0.0641 0.5722 0.5352 0.5352 0.4307 0.3921 0.1775 0.1650 0.1661 0.1713 0.3563 0.3632 0.3203 0.3020 0.3020 0.2913 0.2791 0.2743 0.2337 0.2337 0.2574 0.2473 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.91631704 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399980.93807554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68820526 PAW double counting = 62586.20277979 -60965.56672780 entropy T*S EENTRO = 0.00180936 eigenvalues EBANDS = -2603.18766255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45518038 eV energy without entropy = -417.45698974 energy(sigma->0) = -417.45578350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3604 total energy-change (2. order) :-0.9391426E-04 (-0.1110622E-06) number of electron 674.0000008 magnetization 0.0029093 augmentation part 200.2115489 magnetization 0.0025954 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.097195 electrons x Angstroem Tr[quadrupol] -14406.098221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 7.252436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22067E-03 rms(broyden)= 0.21969E-03 rms(prec ) = 0.25339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 11.4873 8.0988 5.9388 2.7147 2.7147 2.1647 1.6846 1.6846 1.3189 1.3189 1.0747 0.8713 0.8002 0.8002 0.5810 0.5810 0.7241 0.6773 0.0631 0.5486 0.5486 0.5704 0.5464 0.3915 0.1777 0.1650 0.1660 0.1713 0.3688 0.3612 0.3334 0.3176 0.2333 0.2333 0.2434 0.2473 0.2578 0.3038 0.2943 0.2737 0.2814 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90435460 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.01002188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68832305 PAW double counting = 62586.24903040 -60965.61317539 entropy T*S EENTRO = 0.00180965 eigenvalues EBANDS = -2603.10376877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45527429 eV energy without entropy = -417.45708394 energy(sigma->0) = -417.45587751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) :-0.5730176E-04 (-0.1001433E-06) number of electron 674.0000008 magnetization 0.0004013 augmentation part 200.2115315 magnetization -0.0001212 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.097086 electrons x Angstroem Tr[quadrupol] -14406.100653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 7.244278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19686E-03 rms(broyden)= 0.19577E-03 rms(prec ) = 0.21574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 11.6861 7.9355 6.3849 2.8087 2.8087 2.1631 1.7769 1.7769 1.3279 1.3279 1.0316 1.0316 0.7989 0.7989 0.5834 0.5834 0.7403 0.5872 0.5872 0.6518 0.5900 0.0625 0.4946 0.4946 0.3912 0.1769 0.1649 0.1659 0.1712 0.3563 0.3647 0.3209 0.3058 0.3058 0.2933 0.2791 0.2739 0.2309 0.2333 0.2560 0.2396 0.2472 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89619732 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.07553561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68843934 PAW double counting = 62586.28180666 -60965.64612792 entropy T*S EENTRO = 0.00181002 eigenvalues EBANDS = -2603.03009547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45533159 eV energy without entropy = -417.45714161 energy(sigma->0) = -417.45593493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.3079615E-04 (-0.3282277E-07) number of electron 674.0000008 magnetization 0.0005363 augmentation part 200.2115525 magnetization 0.0005259 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.096989 electrons x Angstroem Tr[quadrupol] -14406.102314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 7.237035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14292E-03 rms(broyden)= 0.14142E-03 rms(prec ) = 0.17643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 11.6588 7.8994 6.6656 3.0112 2.6964 2.1791 1.8293 1.8293 1.3407 1.3407 1.2386 1.0250 0.5835 0.5835 0.7825 0.7703 0.7703 0.6931 0.6185 0.6185 0.6315 0.0641 0.5130 0.5130 0.3920 0.1647 0.1659 0.1762 0.1712 0.1976 0.3708 0.3662 0.3222 0.2339 0.2372 0.2447 0.2473 0.2568 0.2749 0.2788 0.2931 0.3066 0.3066 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88895476 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.11011981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68839919 PAW double counting = 62586.26184780 -60965.62627690 entropy T*S EENTRO = 0.00180821 eigenvalues EBANDS = -2602.98814970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45536239 eV energy without entropy = -417.45717060 energy(sigma->0) = -417.45596513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2741 total energy-change (2. order) :-0.1372866E-04 (-0.2491859E-07) number of electron 674.0000008 magnetization -0.0004433 augmentation part 200.2115564 magnetization -0.0004947 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.096928 electrons x Angstroem Tr[quadrupol] -14406.103992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 7.232521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70589E-04 rms(broyden)= 0.67501E-04 rms(prec ) = 0.78204E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 10.4822 8.4466 3.7472 2.7476 2.2264 2.2264 2.0670 1.6141 1.1832 1.1832 0.9371 0.8733 0.6059 0.6059 0.7291 0.7291 0.7333 0.0833 0.5554 0.5298 0.4905 0.4595 0.3822 0.1646 0.1658 0.1713 0.1773 0.3632 0.3462 0.3150 0.3030 0.3030 0.2884 0.2742 0.2742 0.2335 0.2562 0.2562 0.2476 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88444093 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.15096351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68844717 PAW double counting = 62586.25520627 -60965.61968757 entropy T*S EENTRO = 0.00180968 eigenvalues EBANDS = -2602.94280316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45537612 eV energy without entropy = -417.45718580 energy(sigma->0) = -417.45597934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1360077E-04 (-0.1146701E-07) number of electron 674.0000008 magnetization -0.0000145 augmentation part 200.2115647 magnetization 0.0001439 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.096910 electrons x Angstroem Tr[quadrupol] -14406.089799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 6.942017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63762E-04 rms(broyden)= 0.60332E-04 rms(prec ) = 0.68630E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 10.4957 8.4699 3.9277 2.7814 2.2881 2.1864 2.0652 1.6675 1.3417 1.1234 0.9756 0.8932 0.7709 0.7709 0.7267 0.5888 0.5888 0.5708 0.5708 0.5451 0.0822 0.4452 0.4452 0.3788 0.1645 0.1660 0.1722 0.1722 0.3539 0.3374 0.3218 0.3026 0.3026 0.2332 0.2808 0.2741 0.2741 0.2556 0.2556 0.2476 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59393766 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.16723439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68844227 PAW double counting = 62586.24666182 -60965.61116661 entropy T*S EENTRO = 0.00180922 eigenvalues EBANDS = -2602.63601376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45538972 eV energy without entropy = -417.45719893 energy(sigma->0) = -417.45599279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2186 total energy-change (2. order) :-0.3428337E-05 (-0.4627756E-08) number of electron 674.0000008 magnetization -0.0000145 augmentation part 200.2115647 magnetization 0.0001439 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.096909 electrons x Angstroem Tr[quadrupol] -14406.089567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 6.941951 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59387100 Ewald energy TEWEN = 350127.47754075 -Hartree energ DENC = -399981.17099932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68846939 PAW double counting = 62586.24969829 -60965.61417575 entropy T*S EENTRO = 0.00180870 eigenvalues EBANDS = -2602.63223952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45539315 eV energy without entropy = -417.45720185 energy(sigma->0) = -417.45599605 -------------------------------------------------------------------------------------------------------- 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 -73.9621 2 -73.9591 3 -73.9640 4 -73.9558 5 -73.9624 6 -73.9411 7 -73.9593 8 -73.9620 9 -73.9402 10 -73.9571 11 -73.9567 12 -73.9569 13 -73.9420 14 -73.9532 15 -73.9580 16 -73.9458 17 -74.4655 18 -74.4606 19 -74.4682 20 -74.4525 21 -74.4623 22 -74.4549 23 -74.4609 24 -74.4353 25 -74.4676 26 -74.4717 27 -74.4534 28 -74.4396 29 -74.4808 30 -74.4712 31 -74.4348 32 -74.4752 33 -74.4417 34 -74.4261 35 -74.4592 36 -74.4415 37 -74.4355 38 -74.4428 39 -74.4435 40 -74.4370 41 -74.4438 42 -74.4536 43 -74.4522 44 -74.4446 45 -74.4440 46 -74.4483 47 -74.4460 48 -74.4354 49 -73.9996 50 -73.9101 51 -74.2079 52 -73.9195 53 -73.9262 54 -73.9422 55 -73.9205 56 -73.9543 57 -73.9132 58 -73.9205 59 -73.9365 60 -73.9483 61 -73.9522 62 -73.9348 63 -73.9595 64 -73.9497 65 -41.2583 66 -41.2195 67 -40.0561 68 -40.8443 69 -77.7776 70 -77.1952 71 -75.9644 72 -76.4560 73 -94.3050 E-fermi : -0.2802 XC(G=0): -5.1598 alpha+bet : -5.3735 Fermi energy: -0.2802345992 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6877 1.00000 2 -22.4590 1.00000 3 -21.6383 1.00000 4 -20.9923 1.00000 5 -10.1036 1.00000 6 -9.8946 1.00000 7 -9.8770 1.00000 8 -9.6023 1.00000 9 -8.5444 1.00000 10 -8.0625 1.00000 11 -8.0579 1.00000 12 -8.0545 1.00000 13 -8.0510 1.00000 14 -8.0466 1.00000 15 -8.0445 1.00000 16 -7.6529 1.00000 17 -7.4148 1.00000 18 -7.3668 1.00000 19 -7.1310 1.00000 20 -7.1221 1.00000 21 -7.1190 1.00000 22 -7.0226 1.00000 23 -6.9804 1.00000 24 -6.9783 1.00000 25 -6.9777 1.00000 26 -6.9740 1.00000 27 -6.9719 1.00000 28 -6.9689 1.00000 29 -6.9676 1.00000 30 -6.9657 1.00000 31 -6.7292 1.00000 32 -6.5283 1.00000 33 -6.5160 1.00000 34 -6.5142 1.00000 35 -6.4698 1.00000 36 -6.2841 1.00000 37 -6.2330 1.00000 38 -6.2253 1.00000 39 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0.00000 445 7.3244 0.00000 446 7.3581 0.00000 447 7.4462 0.00000 448 7.4925 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.6876 1.00000 2 -22.4588 1.00000 3 -21.6381 1.00000 4 -20.9922 1.00000 5 -10.1032 1.00000 6 -9.8792 1.00000 7 -9.6499 1.00000 8 -9.6013 1.00000 9 -8.9693 1.00000 10 -8.3606 1.00000 11 -8.3579 1.00000 12 -8.3048 1.00000 13 -7.7006 1.00000 14 -7.6159 1.00000 15 -7.4682 1.00000 16 -7.4665 1.00000 17 -7.3379 1.00000 18 -7.1730 1.00000 19 -7.1503 1.00000 20 -7.1398 1.00000 21 -7.1339 1.00000 22 -7.1294 1.00000 23 -6.9587 1.00000 24 -6.9508 1.00000 25 -6.8954 1.00000 26 -6.8029 1.00000 27 -6.7919 1.00000 28 -6.7834 1.00000 29 -6.7457 1.00000 30 -6.7265 1.00000 31 -6.7144 1.00000 32 -6.6324 1.00000 33 -6.6216 1.00000 34 -6.5892 1.00000 35 -6.5205 1.00000 36 -6.5098 1.00000 37 -6.5019 1.00000 38 -6.4766 1.00000 39 -6.4011 1.00000 40 -6.3912 1.00000 41 -6.3849 1.00000 42 -6.3663 1.00000 43 -6.3611 1.00000 44 -6.2839 1.00000 45 -6.2631 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65974 E6 (eV) : -19.9007 E8 (eV) : -17.7590 % 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 385753.24819384971.74982************ -265.10200 281.55720 151.62615 Hartree395903.76870395283.25959************ -112.40047 188.57529 182.30670 E(xc) -2991.79020 -2992.46940 -3011.41904 -0.55610 0.31367 -0.18375 Local ************************799618.19524 347.37413 -463.43928 -343.65397 n-local 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-.947E+02 0.271E+03 -.433E+01 0.704E+01 0.174E+01 -.265E-05 -.411E-04 0.667E-05 -.477E+02 -.716E+02 -.254E+03 0.521E+02 0.788E+02 0.249E+03 -.392E+01 -.643E+01 0.407E+01 -.190E-05 -.147E-05 0.209E-05 -.402E+02 0.372E+01 -.313E+03 0.476E+02 -.377E+01 0.315E+03 -.740E+01 0.487E-01 -.152E+01 -.117E-04 -.256E-04 0.232E-04 0.485E+02 -.841E+02 -.321E+03 -.520E+02 0.926E+02 0.323E+03 0.325E+01 -.796E+01 -.115E+01 -.216E-04 -.264E-05 0.607E-04 0.462E+01 0.332E+02 -.170E+04 -.379E+02 -.305E+02 0.172E+04 0.324E+02 -.295E+01 -.236E+02 -.746E-04 -.127E-03 -.319E-04 0.143E+03 0.568E+02 -.187E+04 -.164E+03 -.942E+02 0.186E+04 0.210E+02 0.367E+02 0.191E+01 -.143E-03 -.179E-03 0.247E-03 -.327E+03 0.419E+02 -.145E+04 0.377E+03 -.465E+02 0.144E+04 -.494E+02 0.530E+01 0.692E+01 0.214E-03 -.119E-03 0.427E-03 0.156E+03 -.255E+03 -.145E+04 -.186E+03 0.303E+03 0.147E+04 0.278E+02 -.433E+02 -.164E+02 -.157E-03 0.184E-03 0.506E-03 0.819E+02 0.188E+03 -.147E+04 -.876E+02 -.197E+03 0.147E+04 0.635E+01 0.418E+01 -.272E+01 -.302E-04 -.127E-03 0.424E-03 ----------------------------------------------------------------------------------------------- -.257E+02 0.703E+01 0.311E+02 0.142E-13 -.568E-13 0.364E-11 0.257E+02 -.703E+01 -.310E+02 -.234E-03 -.396E-03 -.727E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07155 6.39508 29.05153 -0.004296 0.003973 -0.152718 9.68620 8.79464 29.05022 0.000245 -0.003873 -0.149988 8.30089 6.39531 29.05100 0.002882 0.003174 -0.155384 6.91439 8.79579 29.04853 -0.000578 0.001765 -0.174278 12.45804 3.99414 0.00284 -0.008402 -0.003068 -0.148336 11.07218 1.59455 29.05131 -0.017988 -0.005831 -0.175155 9.68660 3.99395 29.05001 -0.001805 -0.002041 -0.174194 2.75731 1.59470 0.00378 -0.007252 -0.002236 -0.149194 15.22887 8.79585 29.04849 -0.001447 0.018417 -0.168506 13.84293 6.39469 29.05232 -0.003316 0.012706 -0.151038 12.45765 8.79492 29.04981 -0.000162 0.002545 -0.171039 5.52809 6.39516 29.05039 0.002711 0.009269 -0.152567 8.30066 1.59321 29.05075 0.014757 -0.005619 -0.174557 6.91428 3.99366 29.05021 0.009316 -0.001296 -0.148287 5.52808 1.59338 0.00205 0.008035 -0.005700 -0.150740 4.14189 3.99374 0.00288 -0.000390 0.000474 -0.167419 12.45800 7.19353 2.27360 -0.006261 -0.018357 0.151196 11.07329 4.79388 2.27422 0.009497 0.010142 0.142619 9.68700 7.19394 2.27484 0.001158 -0.005542 0.179338 13.84558 4.79307 2.28021 0.041161 -0.034068 0.242147 11.07202 9.59414 2.27416 -0.015852 -0.004850 0.147984 4.14410 2.39526 2.28317 -0.018716 0.041863 0.221149 8.30204 9.59545 2.27297 0.016262 -0.000604 0.139303 12.46327 2.39588 2.28027 0.064028 0.032398 0.193575 8.30104 4.79320 2.27020 0.009618 0.017538 0.132707 6.91513 7.19508 2.26995 0.014348 0.000505 0.138669 5.52872 4.79350 2.27366 -0.047686 -0.024275 0.209111 15.22950 7.19343 2.27075 0.000278 -0.055652 0.167400 9.68793 2.39378 2.27352 0.016435 -0.024260 0.140862 13.84382 9.59545 2.27302 0.016432 0.013009 0.139519 6.91282 2.39408 2.27377 -0.047502 0.015416 0.160361 16.61689 9.59721 2.27058 -0.003340 0.013156 0.132791 5.51960 3.19338 4.54792 -0.018975 -0.002389 -0.025295 4.14508 5.58610 4.54879 0.000209 0.001150 -0.018785 2.77187 3.19725 4.57072 0.012907 0.010740 0.001940 12.45792 5.59018 4.53633 0.003421 -0.001213 0.005883 6.91883 0.79118 4.53012 0.001484 0.007787 0.004770 11.07627 7.99021 4.53274 0.005468 0.007423 -0.000348 4.14346 0.78553 4.53620 0.001618 0.010284 0.006870 13.84885 7.99338 4.52526 0.002314 0.001545 0.008377 9.68868 5.58632 4.53412 0.003841 -0.002079 -0.007878 8.30666 3.18314 4.51942 -0.003126 0.004655 0.014890 6.92048 5.59624 4.52149 -0.006316 -0.005141 0.010961 11.07936 3.18652 4.52971 -0.003596 0.003300 0.010242 8.30091 7.99254 4.53047 -0.002118 0.005685 0.000710 1.37338 0.79366 4.53032 -0.003493 0.004256 0.002914 5.52786 7.99846 4.51879 -0.005143 -0.000981 0.010880 9.68997 0.79049 4.53665 0.000229 0.004495 0.001829 6.93234 3.98344 6.78093 0.020930 0.002392 -0.057776 5.53651 1.56351 6.82880 -0.003284 0.025551 -0.001479 4.13321 3.98550 6.89869 0.018450 -0.014440 -0.063950 8.30648 1.57989 6.84299 -0.003990 0.022369 -0.006419 5.54263 6.41041 6.80995 0.002362 -0.023666 0.012466 15.23287 8.78946 6.83551 0.001286 0.008946 -0.019335 13.83374 6.40433 6.82734 0.002225 -0.004145 -0.005232 12.46187 8.78499 6.83537 -0.001035 0.002391 -0.017966 2.75156 1.56553 6.83758 0.004670 0.012564 -0.002153 12.43887 3.98736 6.83880 0.010617 0.000516 -0.010872 11.07410 1.58343 6.83918 -0.011144 0.000565 -0.014589 9.69521 3.98389 6.83499 -0.037994 0.008775 0.002661 9.68971 8.78027 6.83753 -0.003997 0.003176 -0.018299 8.31127 6.39081 6.83968 -0.025733 -0.027699 0.016665 6.91864 8.78648 6.83233 -0.002161 -0.001742 -0.019434 11.07163 6.38720 6.83958 -0.003014 0.004696 -0.018396 7.42155 3.43683 9.46239 0.237103 -0.394115 -0.127789 7.36637 4.95099 9.20484 0.485515 0.756165 -0.599076 5.23204 4.22764 9.36488 0.030158 -0.002094 -0.040454 3.91972 5.09604 9.29437 -0.242889 0.615564 0.124518 6.91013 4.23740 9.67152 -0.892857 -0.270264 -0.345112 4.25584 4.20093 9.16469 0.016848 -0.710234 -0.144565 8.56827 4.39572 11.73976 1.355051 0.612772 0.142770 6.50195 5.62499 12.32687 -1.706698 4.379416 1.019017 7.15257 4.47310 11.93401 0.718683 -5.056054 0.091508 ----------------------------------------------------------------------------------- total drift: 0.000728 0.000430 0.001690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1151351540 eV energy without entropy= -455.1169438574 energy(sigma->0) = -455.11573806 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.796 2 0.376 0.216 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.217 7.203 7.796 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.217 7.203 7.796 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.217 7.203 7.796 16 0.377 0.216 7.203 7.797 17 0.366 0.275 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.199 7.840 24 0.366 0.274 7.201 7.841 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.839 31 0.366 0.275 7.202 7.842 32 0.367 0.276 7.197 7.839 33 0.365 0.273 7.196 7.835 34 0.365 0.272 7.198 7.834 35 0.365 0.273 7.192 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.376 0.223 7.216 7.815 50 0.374 0.213 7.210 7.797 51 0.353 0.234 7.173 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 7.207 7.795 59 0.376 0.214 7.201 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 7.205 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.164 0.633 0.359 2.155 66 1.173 0.659 0.365 2.198 67 1.142 0.699 0.339 2.181 68 1.186 0.646 0.362 2.194 69 0.147 0.646 0.000 0.793 70 0.147 0.641 0.000 0.788 71 0.154 0.628 0.000 0.783 72 0.154 0.635 0.000 0.789 73 0.519 0.710 0.137 1.367 -------------------------------------------------- tot 29.50 21.59 462.41 513.50 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): 6127.899 User time (sec): 4972.908 System time (sec): 1154.992 Elapsed time (sec): 6132.327 Maximum memory used (kb): 224364. Average memory used (kb): N/A Minor page faults: 490326 Major page faults: 8 Voluntary context switches: 3537