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 16:00:00 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 2.79 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.79 19 2.79 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78 19 2.79 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.79 5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 4 2.77 9 2.77 8 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 2.79 18 2.79 8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78 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 30 2.79 32 2.79 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.79 31 2.79 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 2.79 27 2.79 15 0.416 0.166 1.000- 8 2.77 11 2.77 2 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 2.79 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.79 18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.078- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.78 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 16 2.79 5 2.79 35 2.79 10 2.79 21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.79 11 2.79 22 0.249 0.250 0.079- 33 2.76 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.78 4 2.79 24 0.999 0.250 0.079- 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 2.79 6 2.79 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 31 2.77 18 2.77 26 2.77 27 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 25 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.79 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 30 2.77 48 2.77 25 2.77 24 2.78 31 2.78 6 2.78 7 2.79 13 2.79 30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77 28 2.77 13 2.78 9 2.79 11 2.79 31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.79 13 2.79 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.79 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 37 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 20 2.77 36 2.77 43 2.78 27 2.78 40 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 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.77 45 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.582 0.156- 18 2.76 43 2.77 36 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.78 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.76 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 2.76 43 2.77 39 2.77 26 2.77 23 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 32 2.77 46 2.77 37 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 2.64 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 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81 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 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.491 0.357 0.326- 69 0.98 66 1.55 67 2.33 49 2.78 66 0.406 0.516 0.317- 69 0.98 65 1.55 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71 68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65 69 0.402 0.441 0.333- 65 0.98 66 0.98 70 0.165 0.437 0.315- 68 0.98 67 1.00 71 0.545 0.459 0.404- 72 0.290 0.590 0.425- 73 0.415 0.461 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) 0.665598750 0.666062360 0.999895520 0.415698450 0.915965910 0.999852500 0.415691460 0.666084950 0.999876360 0.165626430 0.916092870 0.999782930 0.915683790 0.415995680 0.000024500 0.915632550 0.166073280 0.999876760 0.665726320 0.415976790 0.999833290 0.165662290 0.166093950 0.000055580 0.915548530 0.916123500 0.999784590 0.915583740 0.666034710 0.999923690 0.665655160 0.916004320 0.999828040 0.165599380 0.666078330 0.999857290 0.665760670 0.165935570 0.999858010 0.415701650 0.415948790 0.999853440 0.415667600 0.165952660 0.999996400 0.165624300 0.415959080 0.000016150 0.749085920 0.749190120 0.078324900 0.749149140 0.499307810 0.078341460 0.499128250 0.749252020 0.078380980 0.999312890 0.499159290 0.078593900 0.499039990 0.999233680 0.078342210 0.249009780 0.249534450 0.078683640 0.249165670 0.999375350 0.078297470 0.999446340 0.249585740 0.078571950 0.499131860 0.499248650 0.078200690 0.249068650 0.749377870 0.078195020 0.249021700 0.499218540 0.078355040 0.999105620 0.749124920 0.078236150 0.749213120 0.249287460 0.078316960 0.749007830 0.999394390 0.078299370 0.498785420 0.249375860 0.078335170 0.999013400 0.999574790 0.078213430 0.331547630 0.332593900 0.156525820 0.082992130 0.581799100 0.156562300 0.083537960 0.333015770 0.157320400 0.832572600 0.582225470 0.156141800 0.582868740 0.082420770 0.155926700 0.582968200 0.832200350 0.156015310 0.332830140 0.081835380 0.156136570 0.832881430 0.832519020 0.155763000 0.582997020 0.581822850 0.156060240 0.583478220 0.331540010 0.155565030 0.332789370 0.582848050 0.155637360 0.833385670 0.331891370 0.155915740 0.332511950 0.832435930 0.155939680 0.082550640 0.082670970 0.155932280 0.082085600 0.833040390 0.155543700 0.832848700 0.082342280 0.156152250 0.417891790 0.414883010 0.233374670 0.417957590 0.162879060 0.235042130 0.165330280 0.415062000 0.237420570 0.666939280 0.164586160 0.235531980 0.166146810 0.667606370 0.234409030 0.916255460 0.915437880 0.235268020 0.914279200 0.667005280 0.234994480 0.666555830 0.914964610 0.235262650 0.166671310 0.163069730 0.235341120 0.914331440 0.415289920 0.235380050 0.916390060 0.164921750 0.235394730 0.666973320 0.414941320 0.235262570 0.416757290 0.914472650 0.235335970 0.416849510 0.665561520 0.235433820 0.166497110 0.915112000 0.235158070 0.666018850 0.665239210 0.235406620 0.490681150 0.357385650 0.325711800 0.406490160 0.516463880 0.316615800 0.251799620 0.440164640 0.322334710 0.087585750 0.531107340 0.319979410 0.401640710 0.441013650 0.332766070 0.165472320 0.436524610 0.315369020 0.544939490 0.458711630 0.404160430 0.290136790 0.590085230 0.424636480 0.414580380 0.461005030 0.411049640 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) 0.66559875 0.66606236 0.99989552 0.41569845 0.91596591 0.99985250 0.41569146 0.66608495 0.99987636 0.16562643 0.91609287 0.99978293 0.91568379 0.41599568 0.00002450 0.91563255 0.16607328 0.99987676 0.66572632 0.41597679 0.99983329 0.16566229 0.16609395 0.00005558 0.91554853 0.91612350 0.99978459 0.91558374 0.66603471 0.99992369 0.66565516 0.91600432 0.99982804 0.16559938 0.66607833 0.99985729 0.66576067 0.16593557 0.99985801 0.41570165 0.41594879 0.99985344 0.41566760 0.16595266 0.99999640 0.16562430 0.41595908 0.00001615 0.74908592 0.74919012 0.07832490 0.74914914 0.49930781 0.07834146 0.49912825 0.74925202 0.07838098 0.99931289 0.49915929 0.07859390 0.49903999 0.99923368 0.07834221 0.24900978 0.24953445 0.07868364 0.24916567 0.99937535 0.07829747 0.99944634 0.24958574 0.07857195 0.49913186 0.49924865 0.07820069 0.24906865 0.74937787 0.07819502 0.24902170 0.49921854 0.07835504 0.99910562 0.74912492 0.07823615 0.74921312 0.24928746 0.07831696 0.74900783 0.99939439 0.07829937 0.49878542 0.24937586 0.07833517 0.99901340 0.99957479 0.07821343 0.33154763 0.33259390 0.15652582 0.08299213 0.58179910 0.15656230 0.08353796 0.33301577 0.15732040 0.83257260 0.58222547 0.15614180 0.58286874 0.08242077 0.15592670 0.58296820 0.83220035 0.15601531 0.33283014 0.08183538 0.15613657 0.83288143 0.83251902 0.15576300 0.58299702 0.58182285 0.15606024 0.58347822 0.33154001 0.15556503 0.33278937 0.58284805 0.15563736 0.83338567 0.33189137 0.15591574 0.33251195 0.83243593 0.15593968 0.08255064 0.08267097 0.15593228 0.08208560 0.83304039 0.15554370 0.83284870 0.08234228 0.15615225 0.41789179 0.41488301 0.23337467 0.41795759 0.16287906 0.23504213 0.16533028 0.41506200 0.23742057 0.66693928 0.16458616 0.23553198 0.16614681 0.66760637 0.23440903 0.91625546 0.91543788 0.23526802 0.91427920 0.66700528 0.23499448 0.66655583 0.91496461 0.23526265 0.16667131 0.16306973 0.23534112 0.91433144 0.41528992 0.23538005 0.91639006 0.16492175 0.23539473 0.66697332 0.41494132 0.23526257 0.41675729 0.91447265 0.23533597 0.41684951 0.66556152 0.23543382 0.16649711 0.91511200 0.23515807 0.66601885 0.66523921 0.23540662 0.49068115 0.35738565 0.32571180 0.40649016 0.51646388 0.31661580 0.25179962 0.44016464 0.32233471 0.08758575 0.53110734 0.31997941 0.40164071 0.44101365 0.33276607 0.16547232 0.43652461 0.31536902 0.54493949 0.45871163 0.40416043 0.29013679 0.59008523 0.42463648 0.41458038 0.46100503 0.41104964 position of ions in cartesian coordinates (Angst): 11.07171002 6.39522237 29.04937484 9.68641823 8.79468055 29.04812501 8.30113815 6.39543927 29.04881820 6.91459858 8.79589956 29.04610383 12.45814571 3.99419790 0.00071178 11.07214532 1.59455874 29.04882982 9.68678755 3.99401653 29.04756691 2.75741471 1.59475720 0.00161473 15.22907961 8.79619365 29.04615206 13.84311530 6.39495689 29.05019325 12.45787617 8.79504934 29.04741439 5.52835560 6.39537571 29.04826417 8.30107741 1.59323651 29.04828509 6.91463385 3.99374768 29.04815232 5.52841532 1.59340060 29.05230565 4.14210835 3.99384648 0.00046920 12.45813849 7.19337663 2.27552713 11.07362934 4.79412240 2.27600823 9.68722597 7.19397097 2.27715639 13.84634648 4.79269638 2.28334223 11.07200825 9.59417912 2.27603002 4.14402822 2.39591425 2.28594939 8.30246202 9.59553937 2.27473022 12.46432755 2.39640671 2.28270452 8.30138484 4.79355437 2.27191853 6.91553786 7.19517932 2.27175380 5.52827162 4.79326527 2.27640277 15.22972044 7.19275061 2.27294873 9.68836340 2.39354276 2.27529645 13.84426755 9.59572218 2.27478542 6.91238660 2.39439154 2.27582550 16.61705431 9.59745430 2.27228865 5.51955300 3.19341263 4.54745234 4.14529960 5.58616557 4.54851217 2.77223324 3.19746323 4.57053680 12.45818678 5.59025938 4.53629563 6.91910277 0.79136607 4.53004646 11.07657101 7.99040243 4.53262079 4.14370477 0.78574543 4.53614369 13.84910050 7.99346215 4.52529058 9.68893541 5.58639360 4.53392611 8.30684004 3.18329366 4.51953907 6.92059139 5.59623710 4.52164043 11.07948667 3.18666726 4.52972804 8.30109357 7.99266436 4.53042356 1.37351306 0.79376837 4.53020857 5.52799250 7.99846810 4.51891938 9.69017046 0.79061245 4.53659923 6.93300762 3.98351456 6.78009665 5.53676586 1.56388932 6.82854038 4.13387566 3.98523314 6.89763980 8.30666416 1.58028010 6.84277171 5.54289551 6.41004724 6.81014730 15.23311657 8.78961065 6.83510303 13.83403231 6.40427586 6.82715604 12.46209823 8.78506653 6.83494702 2.75183701 1.56572004 6.83722676 12.43924000 3.98742152 6.83835777 11.07416030 1.58350228 6.83878426 9.69487284 3.98407442 6.83494470 9.68987967 8.78034296 6.83707714 8.31107572 6.39041354 6.83991992 6.91881431 8.78648170 6.83190872 11.07180454 6.38731887 6.83912970 7.42128223 3.43145153 9.46271283 7.36970735 4.95884704 9.19845211 5.23170781 4.22625706 9.36460023 3.91522137 5.09944676 9.29617309 6.89768741 4.23440886 9.66765638 4.25442735 4.19130718 9.16223015 8.58453451 4.40433667 11.74183462 6.48782545 5.66572515 12.33671322 7.15196945 4.42635684 11.94198277 -------------------------------------------------------------------------------------------------------- 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 4729 (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) : 0.4218634E+04 (-0.2538444E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011044 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115053 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400507.13931877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90359900 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00227358 eigenvalues EBANDS = 2459.24845282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.63436435 eV energy without entropy = 4218.63663793 energy(sigma->0) = 4218.63512221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4324294E+04 (-0.3925296E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011044 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115053 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400507.13931877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90359900 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00532430 eigenvalues EBANDS = -1865.05319903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.65968962 eV energy without entropy = -105.66501392 energy(sigma->0) = -105.66146439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3211106E+03 (-0.3005814E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011044 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115053 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400507.13931877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90359900 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01462312 eigenvalues EBANDS = -2186.17311046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.77030223 eV energy without entropy = -426.78492535 energy(sigma->0) = -426.77517661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8541546E+01 (-0.8428235E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011044 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115053 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400507.13931877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90359900 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01523679 eigenvalues EBANDS = -2194.71527054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.31184864 eV energy without entropy = -435.32708544 energy(sigma->0) = -435.31692757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2942367E+00 (-0.2935335E+00) number of electron 674.0000008 magnetization 69.8803702 augmentation part 188.3589651 magnetization 53.6137143 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.090178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10019E+02 rms(broyden)= 0.10019E+02 rms(prec ) = 0.10094E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115053 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400507.13931877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90359900 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01514949 eigenvalues EBANDS = -2195.00941991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.60608531 eV energy without entropy = -435.62123480 energy(sigma->0) = -435.61113514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4591541E+02 (-0.1075517E+02) number of electron 674.0000008 magnetization 67.1737991 augmentation part 199.5896982 magnetization 51.1766212 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.904437 electrons x Angstroem Tr[quadrupol] -14388.165735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023931 eV added-field ion interaction 43.200903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73398E+01 rms(broyden)= 0.73392E+01 rms(prec ) = 0.79058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.82916756 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399649.49422120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.76774493 PAW double counting = 52124.86838042 -50416.96046492 entropy T*S EENTRO = -0.00102833 eigenvalues EBANDS = -2964.83108857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.69067946 eV energy without entropy = -389.68965114 energy(sigma->0) = -389.69033669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.4471520E+03 (-0.4739557E+02) number of electron 674.0000008 magnetization 65.6586892 augmentation part 180.6465707 magnetization 45.4523468 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.923967 electrons x Angstroem Tr[quadrupol] -14388.531139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.402516 eV added-field ion interaction -495.994140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15285E+02 rms(broyden)= 0.15285E+02 rms(prec ) = 0.20687E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5899 1.0373 0.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 856.25553852 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400534.14082861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15918830 PAW double counting = 55910.91116273 -54234.58571256 entropy T*S EENTRO = 0.00051928 eigenvalues EBANDS = -1947.57338889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -836.84269060 eV energy without entropy = -836.84320988 energy(sigma->0) = -836.84286369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.3404874E+03 (-0.1180386E+02) number of electron 674.0000008 magnetization 62.7505303 augmentation part 195.6440889 magnetization 50.4862512 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.211955 electrons x Angstroem Tr[quadrupol] -14403.862293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143136 eV added-field ion interaction 118.854341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91153E+01 rms(broyden)= 0.91150E+01 rms(prec ) = 0.10248E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6243 1.3874 0.3328 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1472.36339909 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400245.67157810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63337146 PAW double counting = 57842.09945666 -56190.23098655 entropy T*S EENTRO = -0.00964809 eigenvalues EBANDS = -2486.67015010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.35530499 eV energy without entropy = -496.34565691 energy(sigma->0) = -496.35208896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.8029410E+02 (-0.6756202E+01) number of electron 674.0000009 magnetization 60.0689572 augmentation part 200.0751139 magnetization 49.1441828 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.373826 electrons x Angstroem Tr[quadrupol] -14379.904132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004088 eV added-field ion interaction -16.740635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57584E+01 rms(broyden)= 0.57580E+01 rms(prec ) = 0.77164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 1.7113 0.6510 0.3698 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.90747163 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399608.98479213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56949437 PAW double counting = 60693.32016100 -59072.43214621 entropy T*S EENTRO = -0.03055976 eigenvalues EBANDS = -2881.54166197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06120243 eV energy without entropy = -416.03064267 energy(sigma->0) = -416.05101585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.2834725E+02 (-0.4037276E+01) number of electron 674.0000008 magnetization 58.3336870 augmentation part 200.0831167 magnetization 43.4091758 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.283841 electrons x Angstroem Tr[quadrupol] -14407.111945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152591 eV added-field ion interaction -88.646525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40772E+01 rms(broyden)= 0.40771E+01 rms(prec ) = 0.57620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 1.8595 0.5698 0.5698 0.3586 0.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1264.85307846 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400249.86429562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20893264 PAW double counting = 61316.80803765 -59689.96525986 entropy T*S EENTRO = 0.00522549 eigenvalues EBANDS = -2148.89050681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.71395742 eV energy without entropy = -387.71918290 energy(sigma->0) = -387.71569924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.4876629E+01 (-0.2129754E+01) number of electron 674.0000008 magnetization 56.5903364 augmentation part 199.9890566 magnetization 40.0628092 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.841854 electrons x Angstroem Tr[quadrupol] -14419.937826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020733 eV added-field ion interaction -27.652751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41427E+01 rms(broyden)= 0.41423E+01 rms(prec ) = 0.52007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.1335 0.6459 0.4490 0.4490 0.1226 0.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97871024 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400466.07606266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.39089457 PAW double counting = 61832.43728731 -60207.46178626 entropy T*S EENTRO = -0.01670232 eigenvalues EBANDS = -1988.22050002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83732850 eV energy without entropy = -382.82062618 energy(sigma->0) = -382.83176106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.6867441E+01 (-0.6611845E+00) number of electron 674.0000008 magnetization 55.6221183 augmentation part 200.4768451 magnetization 39.6454448 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.093758 electrons x Angstroem Tr[quadrupol] -14412.151086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction -2.799972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27915E+01 rms(broyden)= 0.27912E+01 rms(prec ) = 0.35219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.0580 0.5680 0.5680 0.4886 0.4886 0.1222 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85196587 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400297.08011497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05486996 PAW double counting = 62576.03090813 -60959.66794913 entropy T*S EENTRO = 0.00377180 eigenvalues EBANDS = -2164.29417025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.96988795 eV energy without entropy = -375.97365974 energy(sigma->0) = -375.97114521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.1746356E+01 (-0.3477194E+00) number of electron 674.0000008 magnetization 54.8867995 augmentation part 200.9550795 magnetization 38.9215757 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.328193 electrons x Angstroem Tr[quadrupol] -14404.032234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003151 eV added-field ion interaction 9.801101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21430E+01 rms(broyden)= 0.21429E+01 rms(prec ) = 0.27070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6161 2.0657 0.6162 0.6162 0.4699 0.4699 0.1223 0.3277 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45014515 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400113.95575773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38870517 PAW double counting = 62327.92783709 -60710.15404151 entropy T*S EENTRO = -0.00265165 eigenvalues EBANDS = -2359.00859902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.22353185 eV energy without entropy = -374.22088020 energy(sigma->0) = -374.22264796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.2660339E-01 (-0.1455735E+00) number of electron 674.0000008 magnetization 53.1921035 augmentation part 201.0249629 magnetization 37.5110140 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.467566 electrons x Angstroem Tr[quadrupol] -14399.307012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006396 eV added-field ion interaction 13.963306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13222E+01 rms(broyden)= 0.13221E+01 rms(prec ) = 0.14773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6411 2.1200 0.8222 0.8222 0.5406 0.4411 0.4411 0.1223 0.2614 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60910545 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400018.41958281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.07448942 PAW double counting = 62322.55216784 -60704.87755308 entropy T*S EENTRO = -0.01434715 eigenvalues EBANDS = -2456.30524553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.25013524 eV energy without entropy = -374.23578808 energy(sigma->0) = -374.24535285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10423 total energy-change (2. order) :-0.5266853E+01 (-0.1300015E+00) number of electron 674.0000008 magnetization 50.8330109 augmentation part 201.1432166 magnetization 35.2780291 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.657575 electrons x Angstroem Tr[quadrupol] -14393.047857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012650 eV added-field ion interaction 19.637721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14142E+01 rms(broyden)= 0.14141E+01 rms(prec ) = 0.16468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6469 2.0639 0.9135 0.9135 0.6129 0.6129 0.3874 0.3874 0.1223 0.2496 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.27726616 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399905.20134329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12602243 PAW double counting = 62482.24935543 -60865.95054632 entropy T*S EENTRO = -0.01296544 eigenvalues EBANDS = -2575.13560751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51698789 eV energy without entropy = -379.50402245 energy(sigma->0) = -379.51266608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.4483571E+01 (-0.1539092E+00) number of electron 674.0000008 magnetization 48.2127945 augmentation part 200.7504965 magnetization 32.9299125 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.830344 electrons x Angstroem Tr[quadrupol] -14393.676064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020170 eV added-field ion interaction 49.571484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11794E+01 rms(broyden)= 0.11794E+01 rms(prec ) = 0.13609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 1.6307 1.6307 0.9788 0.7422 0.7422 0.4165 0.4165 0.1223 0.3209 0.2639 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.20350896 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399927.77863908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41824712 PAW double counting = 62474.71820219 -60856.21404260 entropy T*S EENTRO = -0.01384559 eigenvalues EBANDS = -2586.46482047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.00055883 eV energy without entropy = -383.98671324 energy(sigma->0) = -383.99594364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.5302988E+01 (-0.1945652E+00) number of electron 674.0000008 magnetization 46.2296289 augmentation part 200.3257381 magnetization 31.4159378 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.798793 electrons x Angstroem Tr[quadrupol] -14394.637174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018667 eV added-field ion interaction 38.154750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84336E+00 rms(broyden)= 0.84332E+00 rms(prec ) = 0.87912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.8946 1.8946 0.8808 0.7010 0.7010 0.6239 0.3790 0.3790 0.1223 0.2620 0.2280 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.78827834 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399972.33719612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.78867061 PAW double counting = 62351.47033188 -60729.92795017 entropy T*S EENTRO = -0.00709306 eigenvalues EBANDS = -2535.20941849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.30354636 eV energy without entropy = -389.29645330 energy(sigma->0) = -389.30118201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.2547839E+01 (-0.5827174E-01) number of electron 674.0000008 magnetization 44.1139235 augmentation part 200.3140536 magnetization 29.7606507 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.923957 electrons x Angstroem Tr[quadrupol] -14394.024520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024975 eV added-field ion interaction 60.673636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59972E+00 rms(broyden)= 0.59971E+00 rms(prec ) = 0.61521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 1.9633 1.9633 0.9363 0.6868 0.6868 0.7437 0.4188 0.4188 0.4091 0.1223 0.2562 0.2440 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.30085601 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399950.50669588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.99297691 PAW double counting = 62340.75232601 -60719.15312644 entropy T*S EENTRO = -0.01036516 eigenvalues EBANDS = -2580.35818704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.85138495 eV energy without entropy = -391.84101979 energy(sigma->0) = -391.84792990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.3016895E+01 (-0.6046450E-01) number of electron 674.0000008 magnetization 41.4820352 augmentation part 200.4301533 magnetization 27.9785741 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.062058 electrons x Angstroem Tr[quadrupol] -14391.965168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032999 eV added-field ion interaction 72.911128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70674E+00 rms(broyden)= 0.70673E+00 rms(prec ) = 0.79471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 2.1114 2.1114 0.9253 0.9253 0.7379 0.7379 0.5777 0.4030 0.4030 0.1223 0.2684 0.2684 0.2364 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.53032458 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399900.34035829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.84900942 PAW double counting = 62329.45778017 -60708.51699383 entropy T*S EENTRO = -0.01134407 eigenvalues EBANDS = -2642.96752840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.86827978 eV energy without entropy = -394.85693571 energy(sigma->0) = -394.86449842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.2772459E+01 (-0.7747764E-01) number of electron 674.0000008 magnetization 38.8272179 augmentation part 200.5122319 magnetization 26.3654193 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.163885 electrons x Angstroem Tr[quadrupol] -14390.533945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039629 eV added-field ion interaction 79.901592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78892E+00 rms(broyden)= 0.78892E+00 rms(prec ) = 0.91736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.2427 2.2427 1.0454 1.0454 0.7304 0.7304 0.5591 0.3941 0.3941 0.1223 0.3383 0.2925 0.2506 0.2195 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.51415738 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399866.14327975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.07375689 PAW double counting = 62265.08184157 -60644.17304710 entropy T*S EENTRO = -0.01070490 eigenvalues EBANDS = -2685.11429362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64073888 eV energy without entropy = -397.63003398 energy(sigma->0) = -397.63717058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.2265833E+01 (-0.6732991E-01) number of electron 674.0000008 magnetization 34.5498862 augmentation part 200.4826523 magnetization 23.0062133 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.206358 electrons x Angstroem Tr[quadrupol] -14390.194157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042575 eV added-field ion interaction 82.817414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74799E+00 rms(broyden)= 0.74798E+00 rms(prec ) = 0.87323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7823 2.5651 2.5651 1.2885 1.2885 0.6853 0.6853 0.6443 0.6443 0.3966 0.3966 0.1223 0.3454 0.2538 0.2435 0.1901 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.42703421 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399857.64323728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.61043078 PAW double counting = 62190.25876750 -60568.99596086 entropy T*S EENTRO = -0.01323643 eigenvalues EBANDS = -2697.68120004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.90657148 eV energy without entropy = -399.89333504 energy(sigma->0) = -399.90215933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12341 total energy-change (2. order) :-0.3783559E+01 (-0.1386673E+00) number of electron 674.0000008 magnetization 28.5388015 augmentation part 200.2944464 magnetization 18.6162176 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.117721 electrons x Angstroem Tr[quadrupol] -14390.711611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036548 eV added-field ion interaction 70.062715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71559E+00 rms(broyden)= 0.71558E+00 rms(prec ) = 0.84359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 4.2316 2.3891 1.4539 1.4539 0.6944 0.6944 0.6830 0.6830 0.3996 0.3996 0.4293 0.1223 0.2968 0.2587 0.2367 0.1903 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.67836155 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399878.23592047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.95724848 PAW double counting = 62088.09159899 -60466.10392690 entropy T*S EENTRO = -0.02081558 eigenvalues EBANDS = -2666.18750725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.69013055 eV energy without entropy = -403.66931496 energy(sigma->0) = -403.68319202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13003 total energy-change (2. order) :-0.4371803E+01 (-0.1990407E+00) number of electron 674.0000008 magnetization 26.6351473 augmentation part 200.0611448 magnetization 19.4685595 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.879227 electrons x Angstroem Tr[quadrupol] -14392.184817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022615 eV added-field ion interaction 47.243238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77796E+00 rms(broyden)= 0.77795E+00 rms(prec ) = 0.93672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 4.3847 2.4258 1.4718 1.4718 0.6958 0.6958 0.6784 0.6784 0.3993 0.3993 0.4358 0.1223 0.2965 0.2592 0.2360 0.1904 0.1984 0.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.87281809 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399915.13732940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.77350990 PAW double counting = 61961.27722373 -60338.54097486 entropy T*S EENTRO = -0.02857331 eigenvalues EBANDS = -2608.40943865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.06193387 eV energy without entropy = -408.03336056 energy(sigma->0) = -408.05240943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.6544949E+00 (-0.2035290E-01) number of electron 674.0000008 magnetization 26.6508581 augmentation part 200.0010832 magnetization 20.3525704 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.856543 electrons x Angstroem Tr[quadrupol] -14394.322482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021463 eV added-field ion interaction 74.135925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67066E+00 rms(broyden)= 0.67066E+00 rms(prec ) = 0.78323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 4.3444 2.4119 1.4606 1.4606 0.6964 0.6964 0.6813 0.6813 0.4598 0.3982 0.3982 0.2916 0.1223 0.3027 0.2595 0.2345 0.2118 0.1897 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.76665654 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399930.19534601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23716370 PAW double counting = 61915.64325251 -60292.69218089 entropy T*S EENTRO = -0.02493603 eigenvalues EBANDS = -2620.58186922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71642876 eV energy without entropy = -408.69149273 energy(sigma->0) = -408.70811675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) :-0.1407575E+00 (-0.1752829E-02) number of electron 674.0000008 magnetization 26.5907004 augmentation part 200.0021246 magnetization 20.2961081 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.818848 electrons x Angstroem Tr[quadrupol] -14393.485141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019616 eV added-field ion interaction 53.771442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69436E+00 rms(broyden)= 0.69436E+00 rms(prec ) = 0.82202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7772 4.3738 2.4227 1.4627 1.4627 0.6964 0.6964 0.6793 0.6793 0.4631 0.3982 0.3982 0.2874 0.1223 0.3018 0.2594 0.2349 0.2078 0.1922 0.1889 0.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.40402158 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399930.09335985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12502113 PAW double counting = 61915.96512277 -60293.01903825 entropy T*S EENTRO = -0.02425765 eigenvalues EBANDS = -2600.34552665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85718629 eV energy without entropy = -408.83292864 energy(sigma->0) = -408.84910040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) : 0.1269400E+00 (-0.6208994E-03) number of electron 674.0000008 magnetization 26.5206920 augmentation part 199.9940039 magnetization 20.2516164 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.870106 electrons x Angstroem Tr[quadrupol] -14394.824743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022148 eV added-field ion interaction 80.501925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63073E+00 rms(broyden)= 0.63073E+00 rms(prec ) = 0.71875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 4.4845 2.4060 1.4696 1.4696 0.6973 0.6973 0.6652 0.6652 0.4866 0.3969 0.3969 0.2761 0.2761 0.1223 0.2969 0.2602 0.2349 0.2035 0.1902 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.13197139 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399932.91772017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18662724 PAW double counting = 61912.87351931 -60289.89001112 entropy T*S EENTRO = -0.02613717 eigenvalues EBANDS = -2624.21932644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73024632 eV energy without entropy = -408.70410915 energy(sigma->0) = -408.72153393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.3148819E+00 (-0.1507122E-02) number of electron 674.0000008 magnetization 26.5002307 augmentation part 199.9903608 magnetization 20.1366421 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.863287 electrons x Angstroem Tr[quadrupol] -14394.986134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021803 eV added-field ion interaction 92.749585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68378E+00 rms(broyden)= 0.68378E+00 rms(prec ) = 0.81710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7957 4.7824 2.2483 1.4762 1.4762 0.7041 0.7041 0.6958 0.6958 0.6598 0.6598 0.4207 0.4207 0.3879 0.3879 0.1223 0.2692 0.2692 0.2569 0.2401 0.2401 0.1900 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.37997712 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399930.94961115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02191995 PAW double counting = 61927.21711595 -60304.31709805 entropy T*S EENTRO = -0.02377833 eigenvalues EBANDS = -2638.50448436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04512824 eV energy without entropy = -409.02134990 energy(sigma->0) = -409.03720212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15872 total energy-change (2. order) :-0.3324042E+00 (-0.2296262E-01) number of electron 674.0000008 magnetization 26.5179835 augmentation part 200.0042371 magnetization 20.2506923 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.700056 electrons x Angstroem Tr[quadrupol] -14393.185020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014337 eV added-field ion interaction 79.389773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12375E+01 rms(broyden)= 0.12375E+01 rms(prec ) = 0.16585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 4.7457 2.2566 1.4835 1.4835 0.7622 0.7622 0.6955 0.6955 0.6653 0.6653 0.4220 0.4220 0.3831 0.3831 0.1223 0.2717 0.2717 0.2580 0.2408 0.2408 0.1900 0.1984 0.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.02763093 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399921.71724695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74740624 PAW double counting = 61979.76130312 -60357.28030046 entropy T*S EENTRO = -0.01867435 eigenvalues EBANDS = -2635.02848159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37753241 eV energy without entropy = -409.35885806 energy(sigma->0) = -409.37130763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) : 0.1652387E+01 (-0.1498584E-02) number of electron 674.0000008 magnetization 26.3857569 augmentation part 200.0051715 magnetization 20.1297571 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.603999 electrons x Angstroem Tr[quadrupol] -14391.908926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010673 eV added-field ion interaction 46.871295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13844E+01 rms(broyden)= 0.13844E+01 rms(prec ) = 0.18776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 4.7593 2.2402 1.4807 1.4807 0.7764 0.7764 0.6949 0.6949 0.6662 0.6662 0.4267 0.4267 0.3784 0.3784 0.2798 0.2798 0.1223 0.2590 0.2412 0.2412 0.1900 0.1982 0.0642 0.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.51281730 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399921.32138346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.75222904 PAW double counting = 61983.67670735 -60361.21545565 entropy T*S EENTRO = -0.01753585 eigenvalues EBANDS = -2603.24335516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72514579 eV energy without entropy = -407.70760993 energy(sigma->0) = -407.71930050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13207 total energy-change (2. order) :-0.2513474E+00 (-0.3949365E-02) number of electron 674.0000008 magnetization 26.2344171 augmentation part 200.0384459 magnetization 19.8673340 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.542774 electrons x Angstroem Tr[quadrupol] -14390.239130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008619 eV added-field ion interaction 32.403562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17023E+01 rms(broyden)= 0.17023E+01 rms(prec ) = 0.23361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7547 4.9039 2.2013 1.4494 1.4494 0.7829 0.7829 0.5692 0.6924 0.6924 0.6556 0.6556 0.4481 0.4077 0.4077 0.3771 0.3771 0.1223 0.3125 0.2684 0.2198 0.2198 0.2408 0.2408 0.1900 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.04713862 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399905.23938339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.43233881 PAW double counting = 61992.33796083 -60370.07946530 entropy T*S EENTRO = -0.01987078 eigenvalues EBANDS = -2605.58604261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97649317 eV energy without entropy = -407.95662239 energy(sigma->0) = -407.96986958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13918 total energy-change (2. order) :-0.9640464E+00 (-0.5196609E-02) number of electron 674.0000008 magnetization 25.6148774 augmentation part 200.0408225 magnetization 18.9853593 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.457774 electrons x Angstroem Tr[quadrupol] -14389.372858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006131 eV added-field ion interaction 23.231627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20034E+01 rms(broyden)= 0.20034E+01 rms(prec ) = 0.27811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 5.2329 2.1768 1.4442 1.4442 0.8886 0.7660 0.7660 0.6931 0.6931 0.6248 0.6248 0.4438 0.4438 0.4853 0.4018 0.4018 0.1223 0.3224 0.2554 0.2554 0.2669 0.2368 0.2368 0.1900 0.1989 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.87769146 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399890.81860975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.84000514 PAW double counting = 61996.03320773 -60373.91290647 entropy T*S EENTRO = -0.01645773 eigenvalues EBANDS = -2612.07430058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94053956 eV energy without entropy = -408.92408183 energy(sigma->0) = -408.93505365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14621 total energy-change (2. order) :-0.5116217E+00 (-0.1238276E-01) number of electron 674.0000008 magnetization 23.7958675 augmentation part 200.0317587 magnetization 17.2519141 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.451852 electrons x Angstroem Tr[quadrupol] -14389.763516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005973 eV added-field ion interaction 21.582938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19804E+01 rms(broyden)= 0.19804E+01 rms(prec ) = 0.27282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 6.0410 2.2198 1.1467 1.4732 1.4732 0.6924 0.6924 0.7177 0.7177 0.5883 0.5883 0.6263 0.6263 0.4944 0.4944 0.3614 0.3614 0.1223 0.2940 0.2940 0.2557 0.2416 0.2314 0.2314 0.1900 0.2012 0.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.22916044 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399892.30656968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.31175329 PAW double counting = 61983.53332942 -60361.45381570 entropy T*S EENTRO = -0.01881431 eigenvalues EBANDS = -2608.87803533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45216123 eV energy without entropy = -409.43334691 energy(sigma->0) = -409.44588979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16764 total energy-change (2. order) : 0.6324241E-01 (-0.5006642E-01) number of electron 674.0000008 magnetization 22.0330774 augmentation part 200.0098902 magnetization 16.0629052 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.430897 electrons x Angstroem Tr[quadrupol] -14392.045521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005432 eV added-field ion interaction 19.296360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16163E+01 rms(broyden)= 0.16163E+01 rms(prec ) = 0.21703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8196 6.7562 2.2686 1.2965 1.4602 1.4602 0.8609 0.8609 0.6103 0.6103 0.6306 0.6306 0.6523 0.6523 0.4970 0.4970 0.3664 0.3664 0.1223 0.3028 0.3028 0.2738 0.2373 0.2373 0.2267 0.2267 0.1900 0.2012 0.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.94312291 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399915.07287152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.15058332 PAW double counting = 61932.48363755 -60310.22678505 entropy T*S EENTRO = -0.01920234 eigenvalues EBANDS = -2582.77823435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38891882 eV energy without entropy = -409.36971649 energy(sigma->0) = -409.38251804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16570 total energy-change (2. order) :-0.9463156E+00 (-0.3443057E-01) number of electron 674.0000008 magnetization 20.9759784 augmentation part 200.0417367 magnetization 15.3467155 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.467628 electrons x Angstroem Tr[quadrupol] -14394.832998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006397 eV added-field ion interaction 34.893437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12132E+01 rms(broyden)= 0.12132E+01 rms(prec ) = 0.15756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 7.4409 2.2525 1.4228 1.4735 1.4735 1.0147 1.0147 0.6674 0.6674 0.5563 0.5563 0.6792 0.6792 0.4873 0.4873 0.3818 0.3818 0.3919 0.1223 0.3263 0.2690 0.2690 0.2715 0.1900 0.2320 0.2320 0.2283 0.2024 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.53923473 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399924.63647356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28409264 PAW double counting = 61869.18803084 -60246.61317609 entropy T*S EENTRO = -0.00781797 eigenvalues EBANDS = -2588.21995571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.33523446 eV energy without entropy = -410.32741649 energy(sigma->0) = -410.33262847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15823 total energy-change (2. order) :-0.1812134E+01 (-0.1904811E-01) number of electron 674.0000008 magnetization 20.7102414 augmentation part 200.0520613 magnetization 15.5162784 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.580431 electrons x Angstroem Tr[quadrupol] -14396.583697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009856 eV added-field ion interaction 53.701328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95741E+00 rms(broyden)= 0.95739E+00 rms(prec ) = 0.11082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 7.6343 2.2333 1.4987 1.4908 1.4908 1.1281 1.1281 0.6820 0.6820 0.5457 0.5457 0.6831 0.6831 0.4751 0.4751 0.4005 0.4005 0.3774 0.3774 0.1223 0.2922 0.2922 0.2618 0.2307 0.2307 0.2332 0.1900 0.2027 0.2115 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.34366655 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399926.75259295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81975422 PAW double counting = 61845.04843771 -60222.16574311 entropy T*S EENTRO = -0.00751927 eigenvalues EBANDS = -2604.56420205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.14736826 eV energy without entropy = -412.13984899 energy(sigma->0) = -412.14486183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14271 total energy-change (2. order) : 0.1742603E+00 (-0.5583327E-02) number of electron 674.0000008 magnetization 20.6657727 augmentation part 200.0556191 magnetization 15.8349843 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.578857 electrons x Angstroem Tr[quadrupol] -14396.077329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009803 eV added-field ion interaction 31.103561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93683E+00 rms(broyden)= 0.93682E+00 rms(prec ) = 0.99469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 7.7139 2.2350 1.4193 1.4743 1.4743 1.0791 1.0791 0.5600 0.5600 0.6748 0.6748 0.6808 0.6808 0.3112 0.4922 0.4922 0.3820 0.3820 0.3928 0.3928 0.1223 0.2861 0.2861 0.2590 0.2373 0.2335 0.2335 0.1900 0.2152 0.2025 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.74595368 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399925.47136593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75145772 PAW double counting = 61845.60870395 -60222.62532835 entropy T*S EENTRO = -0.00881961 eigenvalues EBANDS = -2583.10454009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97310800 eV energy without entropy = -411.96428838 energy(sigma->0) = -411.97016812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.6507025E-01 (-0.2104940E-02) number of electron 674.0000008 magnetization 19.5026252 augmentation part 200.0621908 magnetization 14.3641614 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.471763 electrons x Angstroem Tr[quadrupol] -14395.399090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006511 eV added-field ion interaction 16.903751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96991E+00 rms(broyden)= 0.96991E+00 rms(prec ) = 0.11133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 9.1341 2.1662 1.3028 1.3028 1.4439 1.4439 1.1912 1.1912 0.5690 0.5690 0.6808 0.6808 0.7031 0.5129 0.5129 0.5606 0.5606 0.5657 0.3733 0.3733 0.1223 0.2883 0.2883 0.2496 0.2496 0.2467 0.2373 0.2233 0.1900 0.2027 0.1959 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54943524 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399927.65906223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88369494 PAW double counting = 61842.69818925 -60219.78111962 entropy T*S EENTRO = -0.00773734 eigenvalues EBANDS = -2566.85240911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03817825 eV energy without entropy = -412.03044091 energy(sigma->0) = -412.03559914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16063 total energy-change (2. order) :-0.1661149E+01 (-0.2326031E-01) number of electron 674.0000008 magnetization 17.0317337 augmentation part 200.0436550 magnetization 12.1664970 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.281783 electrons x Angstroem Tr[quadrupol] -14396.093203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002323 eV added-field ion interaction 5.892919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88705E+00 rms(broyden)= 0.88704E+00 rms(prec ) = 0.10865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 11.7881 1.7206 1.7206 2.0399 1.5792 1.5792 1.1698 1.1698 0.5697 0.5697 0.6810 0.6810 0.6828 0.6828 0.6247 0.6247 0.5287 0.5287 0.3730 0.3730 0.1223 0.3046 0.2840 0.2840 0.2581 0.2581 0.2314 0.2314 0.2246 0.1900 0.2024 0.1833 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.54279082 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399955.90325796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41212271 PAW double counting = 61838.28640800 -60215.57542697 entropy T*S EENTRO = -0.00853175 eigenvalues EBANDS = -2527.58426265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69932714 eV energy without entropy = -413.69079539 energy(sigma->0) = -413.69648323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16539 total energy-change (2. order) :-0.9606481E+00 (-0.3636672E-01) number of electron 674.0000008 magnetization 15.4774562 augmentation part 200.0186959 magnetization 11.2165567 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.038191 electrons x Angstroem Tr[quadrupol] -14398.926241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.570799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81618E+00 rms(broyden)= 0.81617E+00 rms(prec ) = 0.10809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 12.8130 1.8910 1.8910 1.9381 1.7622 1.7622 1.0631 1.0631 0.5698 0.5698 0.6763 0.6763 0.6964 0.6964 0.5888 0.5888 0.5350 0.5350 0.4243 0.3725 0.3725 0.1223 0.3271 0.2671 0.2671 0.2635 0.2635 0.2342 0.2262 0.2262 0.1900 0.2021 0.1837 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08135369 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400009.52276805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64297002 PAW double counting = 61842.35274497 -60220.15951702 entropy T*S EENTRO = -0.00839257 eigenvalues EBANDS = -2467.17719695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65997525 eV energy without entropy = -414.65158269 energy(sigma->0) = -414.65717773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16863 total energy-change (2. order) :-0.1469824E+01 (-0.4426958E-01) number of electron 674.0000008 magnetization 13.9440712 augmentation part 199.9843571 magnetization 9.8609450 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.475899 electrons x Angstroem Tr[quadrupol] -14400.451102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006626 eV added-field ion interaction -8.532569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14793E+01 rms(broyden)= 0.14793E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 13.4587 1.9394 1.9394 1.9159 1.8224 1.8224 1.0250 1.0250 0.5701 0.5701 0.6736 0.6736 0.6694 0.6694 0.6437 0.5695 0.5695 0.4578 0.4578 0.4311 0.3746 0.3746 0.1223 0.2855 0.2855 0.2545 0.2545 0.2551 0.2285 0.2285 0.2255 0.1900 0.2023 0.1826 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11300074 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400048.54518733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00588444 PAW double counting = 61860.34136421 -60238.71286154 entropy T*S EENTRO = 0.00024899 eigenvalues EBANDS = -2421.46307959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12979943 eV energy without entropy = -416.13004842 energy(sigma->0) = -416.12988242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14171 total energy-change (2. order) : 0.5596471E+00 (-0.7414159E-02) number of electron 674.0000008 magnetization 12.6138452 augmentation part 199.9863870 magnetization 9.1988218 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.645673 electrons x Angstroem Tr[quadrupol] -14401.554370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012196 eV added-field ion interaction -11.576521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16828E+01 rms(broyden)= 0.16828E+01 rms(prec ) = 0.24261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 14.2143 1.9703 1.9703 1.9013 1.9013 1.8896 1.0334 1.0334 0.5707 0.5707 0.6939 0.6939 0.7348 0.6254 0.6254 0.5885 0.5885 0.5193 0.5193 0.4894 0.3736 0.3736 0.1223 0.3078 0.3078 0.2581 0.2581 0.2683 0.2548 0.2383 0.2236 0.2236 0.1900 0.2020 0.1834 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.06347748 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400067.16081586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27424704 PAW double counting = 61844.57753768 -60223.08545041 entropy T*S EENTRO = 0.00063829 eigenvalues EBANDS = -2400.37061716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57015229 eV energy without entropy = -415.57079058 energy(sigma->0) = -415.57036505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) : 0.4220319E-01 (-0.2128552E-02) number of electron 674.0000008 magnetization 11.6762730 augmentation part 199.9889562 magnetization 8.6723598 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.709398 electrons x Angstroem Tr[quadrupol] -14402.527678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014722 eV added-field ion interaction -12.719072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16797E+01 rms(broyden)= 0.16797E+01 rms(prec ) = 0.24247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 14.7047 1.9879 1.9879 1.9489 1.9489 1.8657 1.0409 1.0409 0.7454 0.7454 0.5710 0.5710 0.6799 0.6799 0.7339 0.6274 0.6274 0.5044 0.5044 0.5151 0.3737 0.3737 0.3727 0.1223 0.3060 0.2656 0.2656 0.2613 0.2613 0.2336 0.2274 0.2274 0.1499 0.2022 0.1900 0.1853 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91840093 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400079.32875963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27037117 PAW double counting = 61834.96278143 -60213.50295384 entropy T*S EENTRO = 0.00189640 eigenvalues EBANDS = -2386.98051621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52794910 eV energy without entropy = -415.52984551 energy(sigma->0) = -415.52858124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) : 0.2118849E+00 (-0.1232205E-02) number of electron 674.0000008 magnetization 10.2318424 augmentation part 199.9830634 magnetization 7.4513141 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.721659 electrons x Angstroem Tr[quadrupol] -14403.257883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015236 eV added-field ion interaction -12.938896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15981E+01 rms(broyden)= 0.15981E+01 rms(prec ) = 0.23072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 15.0451 1.9984 1.9984 1.9716 1.9716 1.8515 1.0398 1.0398 0.8542 0.8542 0.5708 0.5708 0.6770 0.6770 0.7269 0.6489 0.6489 0.5019 0.5019 0.5321 0.3740 0.3740 0.4062 0.1223 0.3099 0.2714 0.2714 0.2577 0.2577 0.2328 0.2328 0.2300 0.1900 0.2023 0.2072 0.1826 0.1499 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.69806347 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400087.55383920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15033549 PAW double counting = 61832.93805990 -60211.48169914 entropy T*S EENTRO = 0.00118665 eigenvalues EBANDS = -2378.19900203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31606422 eV energy without entropy = -415.31725087 energy(sigma->0) = -415.31645977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12534 total energy-change (2. order) : 0.4811614E+00 (-0.2979340E-02) number of electron 674.0000008 magnetization 8.8615400 augmentation part 199.9604226 magnetization 6.5771738 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.708668 electrons x Angstroem Tr[quadrupol] -14404.441932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014692 eV added-field ion interaction -12.705977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13438E+01 rms(broyden)= 0.13438E+01 rms(prec ) = 0.19437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 15.5030 2.0095 2.0095 1.9857 1.9857 1.8352 0.9582 0.9582 1.0380 1.0380 0.5706 0.5706 0.6761 0.6761 0.7018 0.6545 0.6545 0.5510 0.5081 0.5081 0.3702 0.3702 0.3544 0.3544 0.3263 0.3263 0.1223 0.2599 0.2599 0.2564 0.2564 0.2366 0.2246 0.2246 0.2020 0.1900 0.1831 0.1499 0.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93152613 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400099.82692268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86483912 PAW double counting = 61828.70271408 -60207.17804850 entropy T*S EENTRO = -0.00235948 eigenvalues EBANDS = -2365.45748215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83490284 eV energy without entropy = -414.83254336 energy(sigma->0) = -414.83411635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12468 total energy-change (2. order) : 0.1824750E+00 (-0.2653662E-02) number of electron 674.0000008 magnetization 6.8479853 augmentation part 199.9445048 magnetization 5.1630133 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.705477 electrons x Angstroem Tr[quadrupol] -14405.488086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014560 eV added-field ion interaction -16.858512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11075E+01 rms(broyden)= 0.11075E+01 rms(prec ) = 0.16053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0942 17.5169 2.0234 2.0234 2.0432 2.0432 1.7938 1.1841 1.1841 1.1037 1.1037 0.5705 0.5705 0.7829 0.7829 0.6670 0.6670 0.5864 0.5864 0.5695 0.5695 0.5113 0.5113 0.3733 0.3733 0.3599 0.1223 0.2914 0.2663 0.2663 0.2637 0.2637 0.2400 0.2400 0.2199 0.2199 0.2019 0.1900 0.1833 0.1499 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.77912284 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400108.22148312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43612557 PAW double counting = 61828.50403573 -60206.95835190 entropy T*S EENTRO = 0.00778532 eigenvalues EBANDS = -2352.33049288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65242781 eV energy without entropy = -414.66021312 energy(sigma->0) = -414.65502291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13045 total energy-change (2. order) :-0.4166551E+00 (-0.3423130E-02) number of electron 674.0000008 magnetization 4.5866058 augmentation part 199.9811520 magnetization 3.3683200 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.739934 electrons x Angstroem Tr[quadrupol] -14406.593059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016017 eV added-field ion interaction -19.889585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10208E+01 rms(broyden)= 0.10208E+01 rms(prec ) = 0.14786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 19.5291 2.0282 2.0282 2.2779 2.2779 1.7329 1.2797 1.2797 1.1457 1.1457 0.8596 0.8596 0.5705 0.5705 0.6736 0.6736 0.6194 0.6194 0.5953 0.5953 0.5078 0.5078 0.4222 0.3733 0.3733 0.1223 0.3170 0.2746 0.2746 0.2608 0.2608 0.2629 0.2373 0.2373 0.2183 0.2183 0.2018 0.1900 0.1834 0.1499 0.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.74659254 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400111.81662144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68248287 PAW double counting = 61810.99183533 -60189.53492677 entropy T*S EENTRO = 0.01523270 eigenvalues EBANDS = -2345.28450883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06908295 eV energy without entropy = -415.08431565 energy(sigma->0) = -415.07416052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13607 total energy-change (2. order) :-0.3163324E+00 (-0.4501636E-02) number of electron 674.0000008 magnetization 3.1466955 augmentation part 200.0068657 magnetization 2.3965784 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.766246 electrons x Angstroem Tr[quadrupol] -14407.978333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017176 eV added-field ion interaction -22.883044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86491E+00 rms(broyden)= 0.86491E+00 rms(prec ) = 0.12513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 21.1208 2.5030 2.5030 2.0285 2.0285 1.7249 1.2595 1.2595 1.0774 1.0774 0.9750 0.9750 0.5705 0.5705 0.6746 0.6746 0.6366 0.6366 0.6474 0.5826 0.5052 0.5052 0.4880 0.3735 0.3735 0.3660 0.1223 0.2928 0.2928 0.2606 0.2606 0.2650 0.2378 0.2355 0.2355 0.2178 0.2178 0.1900 0.2018 0.1836 0.1499 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75197486 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400118.05279973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91539844 PAW double counting = 61803.76397727 -60182.40993609 entropy T*S EENTRO = 0.01064400 eigenvalues EBANDS = -2335.49550476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38541536 eV energy without entropy = -415.39605936 energy(sigma->0) = -415.38896336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12338 total energy-change (2. order) :-0.1101020E+00 (-0.2446290E-02) number of electron 674.0000008 magnetization 2.5105577 augmentation part 200.0100717 magnetization 2.1413217 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.748862 electrons x Angstroem Tr[quadrupol] -14408.924935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016406 eV added-field ion interaction -22.363899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68353E+00 rms(broyden)= 0.68353E+00 rms(prec ) = 0.98828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 21.6085 2.5099 2.5099 2.0281 2.0281 1.7328 1.2893 1.2893 1.0689 1.0689 0.9972 0.9972 0.5706 0.5706 0.6743 0.6743 0.6545 0.6545 0.6086 0.6086 0.5013 0.5013 0.4225 0.4225 0.3736 0.3736 0.1223 0.3284 0.3044 0.2661 0.2661 0.2630 0.2428 0.2428 0.2341 0.2341 0.2172 0.2172 0.2018 0.1900 0.1836 0.1499 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.27189048 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400122.59977034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42607594 PAW double counting = 61807.24597275 -60185.90695082 entropy T*S EENTRO = 0.00623032 eigenvalues EBANDS = -2331.06979633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49551737 eV energy without entropy = -415.50174769 energy(sigma->0) = -415.49759414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.1657148E+00 (-0.6229402E-03) number of electron 674.0000008 magnetization 1.8963954 augmentation part 200.0143938 magnetization 1.6994547 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.740100 electrons x Angstroem Tr[quadrupol] -14409.210721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016024 eV added-field ion interaction -22.102213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61580E+00 rms(broyden)= 0.61580E+00 rms(prec ) = 0.89030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 21.8095 2.4926 2.4926 2.0275 2.0275 1.7254 1.3904 1.3904 1.0415 1.0415 0.9725 0.9725 0.5706 0.5706 0.6742 0.6742 0.6744 0.6744 0.5957 0.5957 0.5091 0.5091 0.4869 0.4869 0.4191 0.3733 0.3733 0.1223 0.3373 0.2854 0.2854 0.2592 0.2592 0.2664 0.1900 0.2364 0.2364 0.2018 0.2265 0.2196 0.2196 0.1836 0.1499 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.53395787 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400123.68419141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13006657 PAW double counting = 61808.19675887 -60186.87391780 entropy T*S EENTRO = 0.00515637 eigenvalues EBANDS = -2330.09989329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66123219 eV energy without entropy = -415.66638856 energy(sigma->0) = -415.66295098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.4901202E-01 (-0.6964120E-03) number of electron 674.0000008 magnetization 1.9492936 augmentation part 200.0219293 magnetization 1.9042709 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.722343 electrons x Angstroem Tr[quadrupol] -14409.338666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015265 eV added-field ion interaction -21.571942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54753E+00 rms(broyden)= 0.54753E+00 rms(prec ) = 0.79141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 20.5009 1.7591 1.7591 2.3566 2.3566 1.5934 1.5934 1.1416 1.1416 0.7688 0.7688 0.8274 0.8274 0.6760 0.6760 0.5827 0.5827 0.5893 0.5893 0.5312 0.3858 0.3858 0.0589 0.4233 0.3792 0.3410 0.3410 0.3075 0.1488 0.1503 0.2817 0.2638 0.2524 0.2398 0.2341 0.2213 0.2125 0.1989 0.1903 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.06498826 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400122.14564814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96146316 PAW double counting = 61810.00126939 -60188.70008638 entropy T*S EENTRO = 0.00403695 eigenvalues EBANDS = -2332.02709810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71024421 eV energy without entropy = -415.71428116 energy(sigma->0) = -415.71158986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15232 total energy-change (2. order) :-0.3765292E+00 (-0.8809479E-02) number of electron 674.0000008 magnetization 0.4307590 augmentation part 200.0514751 magnetization 0.4122407 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.519330 electrons x Angstroem Tr[quadrupol] -14407.191575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007890 eV added-field ion interaction -18.608150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48993E+00 rms(broyden)= 0.48993E+00 rms(prec ) = 0.70218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 22.9905 1.8231 1.8231 2.4113 2.4113 1.8993 1.8993 1.1258 1.1258 0.7611 0.7611 0.8547 0.8547 0.6613 0.6613 0.6467 0.6467 0.5616 0.5616 0.5472 0.4000 0.4000 0.0504 0.4420 0.4420 0.3579 0.3213 0.3213 0.1488 0.1500 0.2948 0.2825 0.2640 0.1836 0.1903 0.1994 0.2093 0.2489 0.2216 0.2408 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.03615495 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400074.58867022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36202196 PAW double counting = 61887.05585066 -60266.21621492 entropy T*S EENTRO = 0.00184242 eigenvalues EBANDS = -2381.86858889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08677339 eV energy without entropy = -416.08861581 energy(sigma->0) = -416.08738753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15247 total energy-change (2. order) :-0.3469240E+00 (-0.8094328E-02) number of electron 674.0000008 magnetization 0.6446802 augmentation part 200.1083547 magnetization 0.8347273 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.382635 electrons x Angstroem Tr[quadrupol] -14406.915823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004283 eV added-field ion interaction -14.851850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18477E+00 rms(broyden)= 0.18474E+00 rms(prec ) = 0.24085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 23.3706 1.8441 1.8441 2.7383 2.0153 2.0153 2.1160 1.1182 1.1182 0.7591 0.7591 0.8471 0.8471 0.7621 0.7621 0.6685 0.6685 0.5627 0.5627 0.4014 0.4014 0.5061 0.5061 0.4695 0.0512 0.3725 0.3173 0.3173 0.3108 0.1488 0.1501 0.2872 0.2638 0.2507 0.2507 0.1836 0.1905 0.1989 0.2103 0.2218 0.2357 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.79606173 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400050.52731834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63349164 PAW double counting = 61882.51344928 -60261.70847986 entropy T*S EENTRO = 0.00283208 eigenvalues EBANDS = -2409.27456456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43369739 eV energy without entropy = -416.43652947 energy(sigma->0) = -416.43464142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.4246981E+00 (-0.8377522E-03) number of electron 674.0000008 magnetization 0.5521866 augmentation part 200.1294798 magnetization 0.6283188 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.350038 electrons x Angstroem Tr[quadrupol] -14406.129467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003584 eV added-field ion interaction -15.675345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18322E+00 rms(broyden)= 0.18322E+00 rms(prec ) = 0.24842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 24.0923 3.1246 1.7748 1.7748 2.1812 2.1812 1.8689 1.1272 1.1272 0.7466 0.7466 0.8878 0.8878 0.8381 0.8381 0.6817 0.6817 0.6219 0.5624 0.5624 0.4976 0.4976 0.3706 0.3706 0.0617 0.3855 0.3855 0.3873 0.3399 0.3102 0.1488 0.1500 0.2878 0.2638 0.2542 0.2542 0.1837 0.1905 0.1986 0.2104 0.2218 0.2366 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97326546 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400032.43240065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13872530 PAW double counting = 61876.93840227 -60256.18872463 entropy T*S EENTRO = 0.00193048 eigenvalues EBANDS = -2426.42042432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85839546 eV energy without entropy = -416.86032594 energy(sigma->0) = -416.85903895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12557 total energy-change (2. order) :-0.1782622E+00 (-0.1867444E-02) number of electron 674.0000008 magnetization 0.3141331 augmentation part 200.1686492 magnetization 0.3410961 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.255686 electrons x Angstroem Tr[quadrupol] -14405.177778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction -12.212986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10205E+00 rms(broyden)= 0.10204E+00 rms(prec ) = 0.12547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 24.6601 3.4287 1.6917 1.6917 2.2701 2.2701 1.7544 1.1332 1.1332 0.7510 0.7510 0.8823 0.8823 0.8444 0.8444 0.8708 0.7168 0.7168 0.5490 0.5490 0.5173 0.5173 0.3557 0.3557 0.0749 0.4024 0.4024 0.4111 0.3552 0.3297 0.1488 0.1504 0.2978 0.2890 0.2634 0.2485 0.2485 0.1838 0.1906 0.2025 0.2025 0.2220 0.2336 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43729682 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -400004.78730839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81683541 PAW double counting = 61867.42164759 -60246.70917555 entropy T*S EENTRO = 0.00193725 eigenvalues EBANDS = -2457.34872140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03665762 eV energy without entropy = -417.03859487 energy(sigma->0) = -417.03730337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) :-0.1977879E+00 (-0.8536760E-03) number of electron 674.0000008 magnetization 0.0257920 augmentation part 200.1759115 magnetization 0.0788589 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.168675 electrons x Angstroem Tr[quadrupol] -14404.125315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction -7.553566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71944E-01 rms(broyden)= 0.71940E-01 rms(prec ) = 0.76505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 19.8574 3.0769 1.9218 1.9218 1.7713 1.7713 1.5056 1.5056 1.1628 1.1628 1.0468 0.6493 0.6493 0.6122 0.6122 0.7413 0.6427 0.6427 0.5724 0.5724 0.4892 0.0378 0.4016 0.3760 0.2311 0.2311 0.1462 0.1489 0.3209 0.3025 0.3025 0.1840 0.2737 0.1973 0.2137 0.2137 0.2578 0.2198 0.2244 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09779701 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399979.49073467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53966875 PAW double counting = 61867.22587083 -60246.50880373 entropy T*S EENTRO = 0.00211588 eigenvalues EBANDS = -2487.23119025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23444553 eV energy without entropy = -417.23656141 energy(sigma->0) = -417.23515083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.1505969E+00 (-0.8010987E-03) number of electron 674.0000008 magnetization -0.1881407 augmentation part 200.1787476 magnetization -0.0863575 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.143931 electrons x Angstroem Tr[quadrupol] -14403.184295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction -12.457560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47221E-01 rms(broyden)= 0.47218E-01 rms(prec ) = 0.50519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 20.5123 3.0473 2.0201 2.0201 1.9213 1.9213 1.6377 1.6377 1.1921 1.1921 1.0817 0.6387 0.6387 0.6237 0.6237 0.6415 0.6415 0.6726 0.6726 0.5494 0.5494 0.0333 0.4178 0.2135 0.2135 0.3786 0.3619 0.1467 0.1491 0.3143 0.3018 0.2809 0.2809 0.1839 0.1954 0.2212 0.2212 0.2188 0.2188 0.2343 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.19402858 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399961.44603462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33772941 PAW double counting = 61865.83017062 -60245.04810112 entropy T*S EENTRO = 0.00241206 eigenvalues EBANDS = -2500.38607804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38504248 eV energy without entropy = -417.38745454 energy(sigma->0) = -417.38584650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.5244650E-01 (-0.2873552E-03) number of electron 674.0000008 magnetization -0.2647372 augmentation part 200.1775654 magnetization -0.1232289 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.103949 electrons x Angstroem Tr[quadrupol] -14402.268793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction -11.167993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39997E-01 rms(broyden)= 0.39996E-01 rms(prec ) = 0.42851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 21.3059 2.9469 2.0983 2.0983 1.9953 1.9953 1.6808 1.6808 1.1812 1.1812 1.0480 0.7799 0.7799 0.6411 0.6411 0.6292 0.6292 0.6289 0.6289 0.5341 0.5341 0.0332 0.4440 0.3723 0.3723 0.3820 0.2110 0.2110 0.3105 0.1471 0.1491 0.2960 0.2761 0.1839 0.1951 0.2245 0.2245 0.2186 0.2186 0.2345 0.2554 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48388630 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399943.96498593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25667632 PAW double counting = 61866.59288016 -60245.77277958 entropy T*S EENTRO = 0.00204710 eigenvalues EBANDS = -2519.16604399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43748898 eV energy without entropy = -417.43953608 energy(sigma->0) = -417.43817135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.1511182E-01 (-0.1899746E-03) number of electron 674.0000008 magnetization -0.2449485 augmentation part 200.1776594 magnetization -0.0941460 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.064154 electrons x Angstroem Tr[quadrupol] -14401.815681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -7.466834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28811E-01 rms(broyden)= 0.28809E-01 rms(prec ) = 0.32961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 21.4959 2.9310 2.0842 2.0842 2.1996 2.1996 1.5241 1.5241 1.1638 1.1638 1.0727 1.0727 0.6545 0.6545 0.7978 0.6068 0.6068 0.6189 0.6189 0.5142 0.5142 0.0349 0.4820 0.4820 0.4247 0.3771 0.2096 0.2096 0.1491 0.1472 0.3123 0.3123 0.2927 0.1839 0.2760 0.1954 0.2171 0.2171 0.2181 0.2181 0.2564 0.2441 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18524103 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399933.12997560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22116294 PAW double counting = 61867.52555203 -60246.67740224 entropy T*S EENTRO = 0.00206799 eigenvalues EBANDS = -2533.71007759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45260080 eV energy without entropy = -417.45466880 energy(sigma->0) = -417.45329013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10715 total energy-change (2. order) :-0.2476386E-01 (-0.1610182E-03) number of electron 674.0000008 magnetization -0.0721299 augmentation part 200.1765148 magnetization 0.0706693 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.021802 electrons x Angstroem Tr[quadrupol] -14401.467953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -2.667627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39770E-01 rms(broyden)= 0.39768E-01 rms(prec ) = 0.58472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 21.3081 2.9561 2.6115 2.6115 2.0098 2.0098 1.3869 1.3869 1.2041 1.2041 1.1740 1.1740 0.8002 0.6451 0.6451 0.6372 0.6372 0.6535 0.6535 0.5870 0.5870 0.5038 0.5038 0.0369 0.4208 0.3729 0.3582 0.2050 0.2050 0.1490 0.1478 0.3139 0.3021 0.1837 0.2865 0.2755 0.1947 0.2177 0.2177 0.2567 0.2192 0.2192 0.2367 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98455390 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399923.42784242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17681030 PAW double counting = 61870.30740141 -60249.44765393 entropy T*S EENTRO = 0.00190448 eigenvalues EBANDS = -2548.20336905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47736467 eV energy without entropy = -417.47926915 energy(sigma->0) = -417.47799949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.1631770E-01 (-0.6784776E-04) number of electron 674.0000008 magnetization 0.2139646 augmentation part 200.1734760 magnetization 0.3096863 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 0.012051 electrons x Angstroem Tr[quadrupol] -14401.031423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 1.510502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39872E-01 rms(broyden)= 0.39872E-01 rms(prec ) = 0.59279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 11.4593 3.3835 2.1722 2.1722 2.4537 1.6760 1.5192 1.5192 1.0771 1.0771 0.6541 0.6541 0.7885 0.7885 0.7463 0.7463 0.5626 0.5626 0.5117 0.4314 0.4314 0.0194 0.4169 0.3831 0.2142 0.2142 0.1460 0.1489 0.3257 0.3020 0.2915 0.1840 0.1970 0.2657 0.2229 0.2229 0.2503 0.2503 0.2238 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16269281 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399914.37916820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14658349 PAW double counting = 61874.03384169 -60253.17719439 entropy T*S EENTRO = 0.00170936 eigenvalues EBANDS = -2561.41297777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49368236 eV energy without entropy = -417.49539172 energy(sigma->0) = -417.49425215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.4809313E-02 (-0.1037186E-03) number of electron 674.0000008 magnetization 0.2642491 augmentation part 200.1701565 magnetization 0.2779445 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 0.028836 electrons x Angstroem Tr[quadrupol] -14400.533671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 3.614268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18931E-01 rms(broyden)= 0.18929E-01 rms(prec ) = 0.21460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9890 11.4317 3.4405 2.1782 2.1782 2.5334 1.6486 1.5700 1.5700 1.0470 1.0470 0.8247 0.8247 0.8113 0.8113 0.6649 0.6649 0.5530 0.5530 0.5063 0.0187 0.4054 0.4054 0.4001 0.4001 0.3488 0.3488 0.2109 0.2109 0.1459 0.1487 0.1833 0.2967 0.2927 0.2110 0.2110 0.2234 0.2234 0.2346 0.2594 0.2594 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26643823 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399907.17998827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13819175 PAW double counting = 61877.68623956 -60256.84761178 entropy T*S EENTRO = 0.00151112 eigenvalues EBANDS = -2570.69410293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49849168 eV energy without entropy = -417.50000280 energy(sigma->0) = -417.49899538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.1580442E-01 (-0.3415595E-04) number of electron 674.0000008 magnetization 0.2811371 augmentation part 200.1714892 magnetization 0.2733523 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 0.040670 electrons x Angstroem Tr[quadrupol] -14400.283316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 5.097498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16200E-01 rms(broyden)= 0.16200E-01 rms(prec ) = 0.16925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 11.4002 3.5221 2.2077 2.2077 2.2940 2.2940 1.5670 1.5670 0.9552 0.9552 1.0273 1.0273 0.8023 0.8023 0.6379 0.6379 0.5607 0.5607 0.5603 0.5603 0.0192 0.5014 0.4375 0.4375 0.3859 0.2072 0.2072 0.1459 0.1489 0.3407 0.1843 0.3092 0.1987 0.2950 0.2228 0.2228 0.2342 0.2342 0.2431 0.2825 0.2723 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74964476 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399902.79339383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11788531 PAW double counting = 61877.25487751 -60256.42030651 entropy T*S EENTRO = 0.00155792 eigenvalues EBANDS = -2576.55539190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51429610 eV energy without entropy = -417.51585401 energy(sigma->0) = -417.51481540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.2816418E-01 (-0.4526821E-04) number of electron 674.0000008 magnetization 0.1911849 augmentation part 200.1718668 magnetization 0.1687820 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.057013 electrons x Angstroem Tr[quadrupol] -14399.958016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 6.975916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16725E-01 rms(broyden)= 0.16724E-01 rms(prec ) = 0.20318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 11.4799 3.2367 3.2367 2.1996 2.1996 2.1605 1.5423 1.5423 1.0266 1.0266 1.1150 1.1150 0.8104 0.8104 0.6360 0.6360 0.7461 0.5458 0.5458 0.0209 0.4604 0.4604 0.5394 0.5063 0.3722 0.3722 0.1955 0.1955 0.1459 0.1488 0.3407 0.1842 0.3039 0.2945 0.1971 0.2668 0.2668 0.2278 0.2278 0.2341 0.2341 0.2424 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.62801552 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399897.03727212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08339530 PAW double counting = 61876.53190997 -60255.70241330 entropy T*S EENTRO = 0.00161089 eigenvalues EBANDS = -2584.17853717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54246027 eV energy without entropy = -417.54407116 energy(sigma->0) = -417.54299723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.3037785E-01 (-0.4774819E-04) number of electron 674.0000008 magnetization 0.1041223 augmentation part 200.1757076 magnetization 0.0912151 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.076630 electrons x Angstroem Tr[quadrupol] -14399.700699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 9.376073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12051E-01 rms(broyden)= 0.12051E-01 rms(prec ) = 0.15262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 11.5408 3.6621 3.6621 2.2159 2.2159 1.5246 1.5246 1.5580 1.5580 0.9931 0.9931 1.0662 1.0662 0.6443 0.6443 0.8019 0.8019 0.5740 0.5740 0.0221 0.4502 0.4502 0.5191 0.5191 0.5046 0.1923 0.1923 0.3720 0.1457 0.1487 0.3388 0.1842 0.1985 0.3049 0.3049 0.2964 0.2286 0.2286 0.2325 0.2325 0.2445 0.2617 0.2617 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02809618 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399891.04112701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04102804 PAW double counting = 61874.01202648 -60253.17826111 entropy T*S EENTRO = 0.00153691 eigenvalues EBANDS = -2592.56696826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57283813 eV energy without entropy = -417.57437503 energy(sigma->0) = -417.57335043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11084 total energy-change (2. order) :-0.3196447E-01 (-0.3883801E-04) number of electron 674.0000008 magnetization 0.0569887 augmentation part 200.1780117 magnetization 0.0598691 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.096760 electrons x Angstroem Tr[quadrupol] -14399.470865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 11.550441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75971E-02 rms(broyden)= 0.75963E-02 rms(prec ) = 0.82637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 6.4915 3.9324 2.8662 1.5304 1.3049 1.3049 1.3367 1.3367 0.9925 0.9925 1.0891 0.8000 0.8000 0.6834 0.6834 0.7467 0.7467 0.5312 0.5312 0.0351 0.4959 0.4959 0.4022 0.3589 0.3589 0.1446 0.1486 0.3369 0.1827 0.2009 0.2145 0.2145 0.3020 0.3020 0.2235 0.2817 0.2408 0.2672 0.2568 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.20236216 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399886.01933009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00062014 PAW double counting = 61872.70706584 -60251.86782059 entropy T*S EENTRO = 0.00163587 eigenvalues EBANDS = -2599.76016656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60480260 eV energy without entropy = -417.60643847 energy(sigma->0) = -417.60534789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.2950492E-01 (-0.2283309E-04) number of electron 674.0000008 magnetization 0.0034229 augmentation part 200.1776481 magnetization 0.0140101 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.108557 electrons x Angstroem Tr[quadrupol] -14399.269456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 12.634788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75245E-02 rms(broyden)= 0.75242E-02 rms(prec ) = 0.92003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 6.6142 4.2419 3.2160 1.5215 1.3254 1.3254 1.3668 1.3668 1.0113 1.0113 1.1608 0.7987 0.7987 0.8165 0.8165 0.7221 0.7221 0.5464 0.5464 0.0335 0.5096 0.5096 0.4251 0.3565 0.3565 0.3819 0.1448 0.1487 0.3376 0.1829 0.2001 0.2159 0.2159 0.2234 0.2387 0.2532 0.2532 0.2682 0.3043 0.2835 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.28663789 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399882.60273702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96829920 PAW double counting = 61873.57944693 -60252.73822629 entropy T*S EENTRO = 0.00163294 eigenvalues EBANDS = -2604.26019181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63430752 eV energy without entropy = -417.63594046 energy(sigma->0) = -417.63485183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) :-0.3619805E-01 (-0.3251565E-04) number of electron 674.0000008 magnetization 0.0087996 augmentation part 200.1778203 magnetization 0.0286047 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.118322 electrons x Angstroem Tr[quadrupol] -14399.069521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 13.418337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96286E-02 rms(broyden)= 0.96283E-02 rms(prec ) = 0.12621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 6.6401 5.1694 2.6929 1.7592 1.7592 1.2959 1.2959 0.9591 0.9591 1.0844 1.0844 1.0073 0.8535 0.8535 0.8219 0.7335 0.7335 0.5976 0.5976 0.5447 0.5447 0.0316 0.5010 0.3948 0.3587 0.3587 0.1453 0.1491 0.3317 0.3213 0.1854 0.1920 0.2148 0.2148 0.2933 0.2867 0.2232 0.2278 0.2695 0.2478 0.2478 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.07012261 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399879.51619079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92903641 PAW double counting = 61873.66635808 -60252.82554397 entropy T*S EENTRO = 0.00168534 eigenvalues EBANDS = -2608.12680389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67050557 eV energy without entropy = -417.67219091 energy(sigma->0) = -417.67106735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8890 total energy-change (2. order) :-0.1900198E-01 (-0.7911556E-05) number of electron 674.0000008 magnetization 0.0223883 augmentation part 200.1769667 magnetization 0.0379657 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.126039 electrons x Angstroem Tr[quadrupol] -14398.922160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction 13.917369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10939E-01 rms(broyden)= 0.10938E-01 rms(prec ) = 0.14843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 7.0168 5.6842 2.6626 2.6626 1.5507 1.2929 1.2929 1.0174 1.0174 1.1531 1.1531 1.1009 0.7626 0.7626 0.7478 0.7478 0.7694 0.7694 0.5347 0.5347 0.5789 0.0309 0.5094 0.4332 0.4332 0.4177 0.3629 0.1445 0.1489 0.3375 0.3116 0.1843 0.1932 0.2134 0.2134 0.2257 0.2257 0.2493 0.2493 0.2872 0.2788 0.2600 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.56909904 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399877.34113044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90783846 PAW double counting = 61874.33608676 -60253.49281364 entropy T*S EENTRO = 0.00165590 eigenvalues EBANDS = -2610.80107428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68950756 eV energy without entropy = -417.69116346 energy(sigma->0) = -417.69005952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8521 total energy-change (2. order) :-0.1446610E-01 (-0.7993013E-05) number of electron 674.0000008 magnetization 0.0256387 augmentation part 200.1770993 magnetization 0.0327428 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.133200 electrons x Angstroem Tr[quadrupol] -14398.767081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction 14.310654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11629E-01 rms(broyden)= 0.11629E-01 rms(prec ) = 0.15992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 7.3317 6.0327 2.8519 2.8519 1.4529 1.3371 1.3371 1.2868 1.2868 0.9734 0.9734 1.0699 0.8473 0.8473 0.7301 0.7301 0.7625 0.7625 0.6936 0.0285 0.5275 0.5275 0.5166 0.5070 0.4186 0.3747 0.3747 0.1447 0.1489 0.3589 0.3469 0.1852 0.1852 0.2135 0.2135 0.3078 0.2136 0.2239 0.2820 0.2475 0.2475 0.2710 0.2632 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.96232993 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.16309155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89159193 PAW double counting = 61874.71059367 -60253.86501648 entropy T*S EENTRO = 0.00172463 eigenvalues EBANDS = -2613.37293643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70397366 eV energy without entropy = -417.70569829 energy(sigma->0) = -417.70454854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7761 total energy-change (2. order) :-0.4784515E-02 (-0.4363816E-05) number of electron 674.0000008 magnetization 0.0655464 augmentation part 200.1775693 magnetization 0.0692945 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.135401 electrons x Angstroem Tr[quadrupol] -14398.659457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction 13.739202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84920E-02 rms(broyden)= 0.84919E-02 rms(prec ) = 0.11800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 7.2212 4.3539 2.4766 2.4766 1.6751 1.6751 1.4977 0.9722 0.9722 1.1944 0.9930 0.9930 1.0055 0.7300 0.7300 0.6073 0.6073 0.5768 0.5768 0.0409 0.5265 0.5539 0.4333 0.1470 0.1539 0.3601 0.3557 0.1762 0.1916 0.2142 0.2142 0.3125 0.2985 0.2985 0.2840 0.2266 0.2385 0.2487 0.2487 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39086029 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.34679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88523160 PAW double counting = 61874.33305025 -60253.48861807 entropy T*S EENTRO = 0.00166363 eigenvalues EBANDS = -2613.61497966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70875817 eV energy without entropy = -417.71042180 energy(sigma->0) = -417.70931272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7943 total energy-change (2. order) :-0.3298794E-02 (-0.4307200E-05) number of electron 674.0000008 magnetization 0.0504061 augmentation part 200.1770056 magnetization 0.0419955 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.137681 electrons x Angstroem Tr[quadrupol] -14398.454094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000555 eV added-field ion interaction 11.916587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32501E-02 rms(broyden)= 0.32492E-02 rms(prec ) = 0.35016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 7.1513 4.3626 3.9777 2.2898 1.6470 1.6470 1.4758 0.9386 0.9386 1.1837 1.0180 1.0180 0.9946 0.7596 0.7596 0.6053 0.6053 0.6301 0.5820 0.5820 0.5509 0.0460 0.4290 0.4290 0.3757 0.1470 0.1530 0.3493 0.1762 0.3078 0.3078 0.1916 0.2141 0.2141 0.2840 0.2715 0.2283 0.2624 0.2417 0.2417 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.56822744 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399873.28908353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88135814 PAW double counting = 61874.56518144 -60253.72356082 entropy T*S EENTRO = 0.00166303 eigenvalues EBANDS = -2612.84667330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71205697 eV energy without entropy = -417.71371999 energy(sigma->0) = -417.71261131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7384 total energy-change (2. order) :-0.1168273E-02 (-0.3893991E-05) number of electron 674.0000008 magnetization 0.0351763 augmentation part 200.1775245 magnetization 0.0278992 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.135908 electrons x Angstroem Tr[quadrupol] -14398.322323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000540 eV added-field ion interaction 9.330161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20106E-02 rms(broyden)= 0.20103E-02 rms(prec ) = 0.20907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 7.0195 4.7499 4.1630 2.2621 1.6099 1.6099 1.4599 0.9342 0.9342 1.0305 1.0305 1.0084 1.0084 0.9689 0.8994 0.6875 0.6180 0.6180 0.5687 0.5687 0.0549 0.5598 0.5100 0.4223 0.1473 0.1521 0.3909 0.1742 0.3491 0.3491 0.1903 0.2104 0.2193 0.2232 0.2413 0.2413 0.2421 0.2942 0.2942 0.2633 0.2772 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98181575 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399873.51700980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88048077 PAW double counting = 61874.10436962 -60253.26221327 entropy T*S EENTRO = 0.00166054 eigenvalues EBANDS = -2610.03315949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71322524 eV energy without entropy = -417.71488578 energy(sigma->0) = -417.71377875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6463 total energy-change (2. order) :-0.3283568E-03 (-0.6383168E-06) number of electron 674.0000008 magnetization 0.0249031 augmentation part 200.1775005 magnetization 0.0211350 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.135158 electrons x Angstroem Tr[quadrupol] -14398.293834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 8.472162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12994E-02 rms(broyden)= 0.12992E-02 rms(prec ) = 0.13638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 6.8623 5.5481 4.2343 2.3402 1.5844 1.5844 1.4794 0.9378 0.9378 1.1701 1.1701 1.0428 1.0428 1.0092 0.8467 0.6740 0.6362 0.6362 0.6217 0.5606 0.5606 0.5619 0.0499 0.4760 0.4202 0.3771 0.1474 0.1519 0.3443 0.3386 0.1740 0.1903 0.2918 0.2918 0.2804 0.2738 0.2621 0.2401 0.2401 0.2422 0.2107 0.2178 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.12382232 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399873.84990123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88074276 PAW double counting = 61873.90799734 -60253.06468529 entropy T*S EENTRO = 0.00167129 eigenvalues EBANDS = -2608.84403143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71355360 eV energy without entropy = -417.71522489 energy(sigma->0) = -417.71411070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6514 total energy-change (2. order) :-0.9888738E-03 (-0.6242783E-06) number of electron 674.0000008 magnetization 0.0160505 augmentation part 200.1773509 magnetization 0.0140964 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.134520 electrons x Angstroem Tr[quadrupol] -14398.250487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction 7.629476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13281E-02 rms(broyden)= 0.13279E-02 rms(prec ) = 0.15823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 6.4687 6.4687 4.2031 2.3857 1.5896 1.5896 1.6249 1.3122 1.3122 0.9398 0.9398 0.9754 0.9754 0.9445 0.8693 0.8693 0.5958 0.5958 0.6635 0.5971 0.5971 0.0528 0.5687 0.5407 0.4307 0.3883 0.1474 0.1525 0.3618 0.3429 0.3259 0.1728 0.1904 0.2993 0.2825 0.2739 0.2597 0.2597 0.2538 0.2363 0.2363 0.2139 0.2156 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.28114194 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.03822741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88002939 PAW double counting = 61873.88353851 -60253.03988658 entropy T*S EENTRO = 0.00166513 eigenvalues EBANDS = -2607.81363408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71454247 eV energy without entropy = -417.71620760 energy(sigma->0) = -417.71509751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6051 total energy-change (2. order) :-0.7712004E-03 (-0.4176564E-06) number of electron 674.0000008 magnetization 0.0177454 augmentation part 200.1773644 magnetization 0.0172571 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.133992 electrons x Angstroem Tr[quadrupol] -14398.236952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 7.199743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13479E-02 rms(broyden)= 0.13478E-02 rms(prec ) = 0.17351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 6.5287 3.9891 3.9891 2.4031 1.6059 1.4432 1.4432 1.3269 1.3269 0.9079 0.9079 1.0140 0.8012 0.8012 0.8210 0.6693 0.6154 0.6154 0.6177 0.0561 0.4991 0.4405 0.4050 0.3894 0.3894 0.1485 0.1692 0.3341 0.1970 0.3162 0.3074 0.2175 0.2175 0.2150 0.2305 0.2504 0.2504 0.2639 0.2749 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85141261 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.29197407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87961436 PAW double counting = 61873.81041084 -60252.96664658 entropy T*S EENTRO = 0.00166894 eigenvalues EBANDS = -2607.13063041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71531367 eV energy without entropy = -417.71698261 energy(sigma->0) = -417.71586999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5793 total energy-change (2. order) :-0.7009875E-03 (-0.3430639E-06) number of electron 674.0000008 magnetization 0.0144934 augmentation part 200.1773831 magnetization 0.0125103 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.134612 electrons x Angstroem Tr[quadrupol] -14398.203380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 6.831443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14026E-02 rms(broyden)= 0.14024E-02 rms(prec ) = 0.18041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 6.4944 4.2092 4.2092 2.6279 1.7298 1.4553 1.4553 1.3187 1.3187 0.9327 0.9327 1.0142 0.7978 0.7978 0.8291 0.6957 0.6133 0.6133 0.6185 0.0578 0.4987 0.4454 0.4208 0.3911 0.3911 0.1489 0.1700 0.3388 0.1992 0.1992 0.2178 0.2178 0.2303 0.2477 0.2477 0.3246 0.3159 0.3079 0.2634 0.2749 0.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48310816 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.21401180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87899422 PAW double counting = 61873.74172425 -60252.89690079 entropy T*S EENTRO = 0.00166103 eigenvalues EBANDS = -2606.84142036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71601466 eV energy without entropy = -417.71767569 energy(sigma->0) = -417.71656834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5112 total energy-change (2. order) :-0.5237788E-03 (-0.3539325E-06) number of electron 674.0000008 magnetization 0.0085354 augmentation part 200.1774217 magnetization 0.0065658 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.134311 electrons x Angstroem Tr[quadrupol] -14398.211010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 6.816182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10307E-02 rms(broyden)= 0.10305E-02 rms(prec ) = 0.12602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 6.5908 4.6345 3.9212 3.1901 1.8149 1.6307 1.6307 1.3112 1.3112 0.9092 0.9092 1.0665 0.8086 0.8086 0.8607 0.8607 0.6175 0.6175 0.6265 0.5816 0.0598 0.4956 0.4298 0.1487 0.3882 0.3882 0.3859 0.1685 0.1828 0.1970 0.3373 0.2178 0.2178 0.2303 0.2466 0.2466 0.3186 0.3074 0.2639 0.2722 0.2911 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46784936 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.43295603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87884140 PAW double counting = 61873.71260422 -60252.86736395 entropy T*S EENTRO = 0.00167476 eigenvalues EBANDS = -2606.60801885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71653844 eV energy without entropy = -417.71821320 energy(sigma->0) = -417.71709669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6196 total energy-change (2. order) :-0.9289726E-03 (-0.9312823E-06) number of electron 674.0000008 magnetization 0.0058179 augmentation part 200.1775413 magnetization 0.0042723 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.134051 electrons x Angstroem Tr[quadrupol] -14398.219030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000526 eV added-field ion interaction 6.802957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72398E-03 rms(broyden)= 0.72367E-03 rms(prec ) = 0.83756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 6.6391 5.8427 3.6624 3.6624 1.8283 1.6192 1.6192 1.2860 1.2860 0.8944 0.8944 1.0486 1.0486 0.8461 0.8461 0.8486 0.6300 0.6300 0.6709 0.6215 0.0607 0.5260 0.4561 0.4264 0.3972 0.3972 0.1487 0.3710 0.1684 0.1843 0.1977 0.3374 0.2178 0.2178 0.2291 0.2447 0.2447 0.3169 0.3080 0.2860 0.2860 0.2658 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45462605 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.69482749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87812241 PAW double counting = 61873.67213469 -60252.82687761 entropy T*S EENTRO = 0.00166676 eigenvalues EBANDS = -2606.33314286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71746741 eV energy without entropy = -417.71913417 energy(sigma->0) = -417.71802300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4425 total energy-change (2. order) :-0.3601472E-03 (-0.3679124E-06) number of electron 674.0000008 magnetization 0.0026888 augmentation part 200.1774788 magnetization 0.0016147 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.133577 electrons x Angstroem Tr[quadrupol] -14398.249620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction 7.177469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45644E-03 rms(broyden)= 0.45596E-03 rms(prec ) = 0.49365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 7.6050 6.0620 3.9092 3.9092 1.8114 1.5277 1.5277 1.3377 1.3377 1.2968 0.9034 0.9034 1.0783 0.8415 0.8415 0.7564 0.7564 0.6799 0.6799 0.6611 0.6008 0.0609 0.4586 0.4180 0.4025 0.4025 0.1488 0.1687 0.1828 0.3709 0.1975 0.2188 0.2188 0.2301 0.2441 0.2441 0.3349 0.3214 0.3214 0.3086 0.2657 0.2849 0.2849 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82914222 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399874.94125581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87808851 PAW double counting = 61873.71097653 -60252.86587324 entropy T*S EENTRO = 0.00166934 eigenvalues EBANDS = -2606.46140575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71782756 eV energy without entropy = -417.71949690 energy(sigma->0) = -417.71838401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4767 total energy-change (2. order) :-0.2445505E-03 (-0.2926530E-06) number of electron 674.0000008 magnetization 0.0012728 augmentation part 200.1774566 magnetization 0.0008107 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.133441 electrons x Angstroem Tr[quadrupol] -14398.254984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction 7.170164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34309E-03 rms(broyden)= 0.34245E-03 rms(prec ) = 0.43594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 6.9921 5.4466 2.4098 2.4098 2.0244 1.5347 1.5347 1.3626 1.2071 1.2071 0.9422 0.9422 1.0077 0.9006 0.7559 0.6985 0.6985 0.0647 0.5918 0.5918 0.6035 0.4800 0.1484 0.4170 0.4170 0.3995 0.1725 0.1892 0.2216 0.2216 0.2374 0.2502 0.2502 0.3355 0.3236 0.3083 0.3083 0.2929 0.2882 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82183838 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.06295964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87793631 PAW double counting = 61873.74013821 -60252.89526791 entropy T*S EENTRO = 0.00166704 eigenvalues EBANDS = -2606.33225514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71807211 eV energy without entropy = -417.71973915 energy(sigma->0) = -417.71862779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4438 total energy-change (2. order) :-0.1384462E-03 (-0.1930265E-06) number of electron 674.0000008 magnetization 0.0017385 augmentation part 200.1774053 magnetization 0.0015478 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.133647 electrons x Angstroem Tr[quadrupol] -14398.094906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction 3.991202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52115E-03 rms(broyden)= 0.52073E-03 rms(prec ) = 0.74801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 7.3236 5.4508 2.5751 2.5751 1.9631 1.5417 1.5417 1.3603 1.2876 1.0231 1.0231 1.0573 1.0573 1.0047 0.8284 0.7595 0.6759 0.6759 0.0554 0.6075 0.5760 0.4881 0.4551 0.4233 0.4233 0.1481 0.3848 0.1724 0.1895 0.3375 0.2199 0.2199 0.2387 0.2503 0.2503 0.3228 0.3079 0.3079 0.2729 0.2928 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64287432 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.11528695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87788218 PAW double counting = 61873.76359058 -60252.91891358 entropy T*S EENTRO = 0.00166668 eigenvalues EBANDS = -2603.10085443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71821055 eV energy without entropy = -417.71987723 energy(sigma->0) = -417.71876611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3187 total energy-change (2. order) :-0.5569505E-04 (-0.7819606E-07) number of electron 674.0000008 magnetization 0.0009751 augmentation part 200.1773629 magnetization 0.0006058 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.133632 electrons x Angstroem Tr[quadrupol] -14398.029751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction 2.794638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19828E-03 rms(broyden)= 0.19716E-03 rms(prec ) = 0.21553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 8.1883 5.4496 2.6744 2.6744 2.0135 1.5254 1.5254 1.3333 1.3333 1.0124 1.0124 1.1473 1.1473 1.0067 0.9587 0.7616 0.7014 0.6110 0.6110 0.6133 0.6133 0.0518 0.4784 0.4284 0.4284 0.1484 0.1724 0.3846 0.1890 0.3639 0.2196 0.2196 0.2387 0.2502 0.2502 0.3326 0.2721 0.3220 0.2835 0.2929 0.3070 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44631078 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.04326463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87771280 PAW double counting = 61873.76865887 -60252.92409140 entropy T*S EENTRO = 0.00166512 eigenvalues EBANDS = -2601.97608842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71826625 eV energy without entropy = -417.71993137 energy(sigma->0) = -417.71882129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3099 total energy-change (2. order) :-0.1497450E-04 (-0.5203709E-07) number of electron 674.0000008 magnetization 0.0007248 augmentation part 200.1773698 magnetization 0.0004845 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.133480 electrons x Angstroem Tr[quadrupol] -14398.029154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction 2.791464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22889E-03 rms(broyden)= 0.22794E-03 rms(prec ) = 0.29900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 8.2956 5.4724 3.0223 2.6114 2.0159 1.4694 1.4694 1.0070 1.0070 1.3978 1.3077 1.1805 1.1805 1.0486 0.9761 0.7593 0.6525 0.6525 0.6710 0.6710 0.0483 0.6062 0.4834 0.4399 0.4399 0.1486 0.4074 0.1720 0.3845 0.1875 0.2168 0.2168 0.3379 0.2436 0.2436 0.2406 0.2549 0.3215 0.3125 0.3043 0.2932 0.2756 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44313728 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.02852683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87764546 PAW double counting = 61873.74067825 -60252.89614715 entropy T*S EENTRO = 0.00166483 eigenvalues EBANDS = -2601.98756371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71828122 eV energy without entropy = -417.71994606 energy(sigma->0) = -417.71883617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) :-0.6199727E-05 (-0.2402073E-07) number of electron 674.0000008 magnetization 0.0007248 augmentation part 200.1773698 magnetization 0.0004845 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.133411 electrons x Angstroem Tr[quadrupol] -14398.029780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction 2.790022 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44169676 Ewald energy TEWEN = 350025.18019733 -Hartree energ DENC = -399875.02628136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87762737 PAW double counting = 61873.72625249 -60252.88173698 entropy T*S EENTRO = 0.00166498 eigenvalues EBANDS = -2601.98834132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71828742 eV energy without entropy = -417.71995240 energy(sigma->0) = -417.71884242 -------------------------------------------------------------------------------------------------------- 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 -73.9667 2 -73.9638 3 -73.9687 4 -73.9599 5 -73.9662 6 -73.9451 7 -73.9633 8 -73.9659 9 -73.9443 10 -73.9608 11 -73.9607 12 -73.9608 13 -73.9461 14 -73.9574 15 -73.9618 16 -73.9489 17 -74.4734 18 -74.4685 19 -74.4769 20 -74.4620 21 -74.4703 22 -74.4643 23 -74.4686 24 -74.4430 25 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GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65621 E6 (eV) : -19.8988 E8 (eV) : -17.7574 % 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 385670.46666384895.96700************ -238.16194 267.03698 158.63658 Hartree395815.74189395205.44858************ -107.33259 185.43673 182.36755 E(xc) -2990.92100 -2991.56816 -3010.57120 -0.53138 0.30503 -0.18334 Local ************************799503.94035 318.84111 -446.62754 -349.19454 n-local 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-.141E+01 -.482E-04 -.310E-04 0.173E-02 ----------------------------------------------------------------------------------------------- -.197E+02 0.284E+01 0.275E+02 0.895E-12 0.284E-13 -.773E-11 0.197E+02 -.284E+01 -.270E+02 -.577E-03 -.701E-05 -.511E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07171 6.39522 29.04937 -0.003948 0.003761 -0.122340 9.68642 8.79468 29.04813 0.000235 -0.003531 -0.120018 8.30114 6.39544 29.04882 0.002760 0.003284 -0.125311 6.91460 8.79590 29.04610 -0.001023 0.002058 -0.142809 12.45815 3.99420 0.00071 -0.005755 -0.002261 -0.114619 11.07215 1.59456 29.04883 -0.013706 -0.003722 -0.142230 9.68679 3.99402 29.04757 -0.001475 -0.002597 -0.142118 2.75741 1.59476 0.00161 -0.005934 -0.000792 -0.117263 15.22908 8.79619 29.04615 -0.001266 0.014295 -0.136207 13.84312 6.39496 29.05019 -0.002751 0.009559 -0.117396 12.45788 8.79505 29.04741 0.000308 0.002649 -0.138414 5.52836 6.39538 29.04826 0.002114 0.007091 -0.119904 8.30108 1.59324 29.04829 0.011535 -0.003703 -0.142194 6.91463 3.99375 29.04815 0.006889 -0.000480 -0.115892 5.52842 1.59340 29.05231 0.005896 -0.004259 -0.118189 4.14211 3.99385 0.00047 -0.000806 0.000888 -0.132422 12.45814 7.19338 2.27553 -0.003325 -0.015364 0.105536 11.07363 4.79412 2.27601 0.009496 0.006372 0.097575 9.68723 7.19397 2.27716 0.001410 -0.004099 0.130090 13.84635 4.79270 2.28334 0.031246 -0.026816 0.180631 11.07201 9.59418 2.27603 -0.012765 -0.003526 0.102837 4.14403 2.39591 2.28595 -0.016336 0.030259 0.162108 8.30246 9.59554 2.27473 0.013257 0.000936 0.094846 12.46433 2.39641 2.28270 0.053353 0.026477 0.141020 8.30138 4.79355 2.27192 0.007381 0.012607 0.090317 6.91554 7.19518 2.27175 0.010572 0.000940 0.095642 5.52827 4.79327 2.27640 -0.035795 -0.018788 0.151702 15.22972 7.19275 2.27295 0.000534 -0.045267 0.117914 9.68836 2.39354 2.27530 0.015002 -0.017352 0.097239 13.84427 9.59572 2.27479 0.011980 0.009295 0.095571 6.91239 2.39439 2.27583 -0.038905 0.012889 0.111938 16.61705 9.59745 2.27229 0.000714 0.009887 0.089212 5.51955 3.19341 4.54745 -0.012823 -0.002906 -0.001710 4.14530 5.58617 4.54851 0.001278 0.004533 0.007918 2.77223 3.19746 4.57054 0.007735 0.008203 0.024684 12.45819 5.59026 4.53630 0.001494 0.000105 0.023308 6.91910 0.79137 4.53005 0.002051 0.006912 0.017922 11.07657 7.99040 4.53262 0.005466 0.006962 0.014581 4.14370 0.78575 4.53614 0.001022 0.007218 0.023482 13.84910 7.99346 4.52529 0.001750 0.002280 0.020660 9.68894 5.58639 4.53393 0.002353 -0.002218 0.009196 8.30684 3.18329 4.51954 -0.001412 0.003432 0.022162 6.92059 5.59624 4.52164 -0.004400 -0.001878 0.023669 11.07949 3.18667 4.52973 -0.004300 0.003980 0.024541 8.30109 7.99266 4.53042 -0.002755 0.003813 0.017074 1.37351 0.79377 4.53021 -0.003132 0.003172 0.016777 5.52799 7.99847 4.51892 -0.003884 -0.001181 0.022883 9.69017 0.79061 4.53660 -0.000302 0.004069 0.015826 6.93301 3.98351 6.78010 0.017892 0.001891 -0.050781 5.53677 1.56389 6.82854 -0.001925 0.021087 -0.003972 4.13388 3.98523 6.89764 0.018064 -0.012024 -0.045547 8.30666 1.58028 6.84277 -0.003957 0.018505 -0.004071 5.54290 6.41005 6.81015 -0.000886 -0.019988 0.009823 15.23312 8.78961 6.83510 0.000741 0.008008 -0.018467 13.83403 6.40428 6.82716 0.004046 -0.004468 -0.004265 12.46210 8.78507 6.83495 -0.001137 0.003751 -0.017256 2.75184 1.56572 6.83723 0.002732 0.010303 -0.003700 12.43924 3.98742 6.83836 0.006886 0.000399 -0.011709 11.07416 1.58350 6.83878 -0.009958 0.001597 -0.013658 9.69487 3.98407 6.83494 -0.029590 0.008102 0.003390 9.68988 8.78034 6.83708 -0.004512 0.002349 -0.018438 8.31108 6.39041 6.83992 -0.023243 -0.023872 0.020732 6.91881 8.78648 6.83191 -0.001571 -0.001701 -0.019401 11.07180 6.38732 6.83913 -0.003934 0.003565 -0.018854 7.42128 3.43145 9.46271 0.048406 -0.119935 -0.098445 7.36971 4.95885 9.19845 0.124811 0.219275 -0.211969 5.23171 4.22626 9.36460 -0.011925 -0.023625 -0.063349 3.91522 5.09945 9.29617 -0.032461 0.003421 0.033650 6.89769 4.23441 9.66766 -0.304137 -0.047694 -0.598654 4.25443 4.19131 9.16223 -0.177498 -0.071058 -0.051665 8.58453 4.40434 11.74183 0.408160 0.301996 0.214858 6.48783 5.66573 12.33671 0.434430 -0.247557 -0.394678 7.15197 4.42636 11.94198 -0.490469 -0.079509 1.266597 ----------------------------------------------------------------------------------- total drift: 0.000641 0.000398 -0.007804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3744955733 eV energy without entropy= -455.3761605528 energy(sigma->0) = -455.37505057 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.215 7.204 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.795 8 0.376 0.216 7.203 7.795 9 0.375 0.215 7.205 7.796 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.204 7.795 12 0.376 0.216 7.203 7.795 13 0.376 0.215 7.205 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.216 7.203 7.796 17 0.366 0.275 7.198 7.839 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 7.837 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.201 7.841 25 0.366 0.276 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.838 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.198 7.834 35 0.365 0.273 7.192 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 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 7.172 7.759 52 0.376 0.215 7.205 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.792 55 0.377 0.215 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.154 0.621 0.352 2.126 66 1.149 0.632 0.349 2.130 67 1.141 0.702 0.338 2.181 68 1.167 0.623 0.349 2.140 69 0.148 0.643 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.625 0.000 0.780 72 0.155 0.622 0.000 0.777 73 0.524 0.692 0.112 1.328 -------------------------------------------------- tot 29.45 21.48 462.35 513.28 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): 7306.269 User time (sec): 5913.898 System time (sec): 1392.370 Elapsed time (sec): 7308.823 Maximum memory used (kb): 215364. Average memory used (kb): N/A Minor page faults: 557010 Major page faults: 10 Voluntary context switches: 3606