vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 02:15:45 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 18 2.78 19 2.79 2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.78 21 2.78 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- 8 2.77 12 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.78 26 2.79 23 2.79 5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.916 0.166 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 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 14 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.79 18 2.79 8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 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 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 13 2.77 1 2.77 2 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- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78 27 2.79 15 0.416 0.166 1.000- 11 2.77 2 2.77 8 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 1.000- 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 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.79 22 0.249 0.250 0.078- 33 2.76 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 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 1.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.79 35 2.79 6 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.79 27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.77 33 2.77 16 2.78 14 2.79 12 2.79 28 1.000 0.749 0.078- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.78 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.78 13 2.79 7 2.79 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 13 2.78 9 2.79 11 2.79 31 0.499 0.250 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.78 13 2.79 32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 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 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 61 2.80 56 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.81 54 2.81 41 0.583 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 49 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.77 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 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 40 2.77 37 2.77 46 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.76 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.64 67 2.71 57 2.79 58 2.79 55 2.79 50 2.79 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80 51 2.80 54 0.917 0.916 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 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 36 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 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 2.79 51 2.79 46 2.79 35 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 35 2.79 55 2.79 44 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 58 2.76 62 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.482 0.354 0.328- 69 0.98 66 1.56 67 2.25 66 0.401 0.513 0.317- 69 0.99 65 1.56 67 2.22 49 2.64 67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71 68 0.087 0.520 0.320- 70 0.98 67 1.59 51 2.64 69 0.395 0.441 0.335- 65 0.98 66 0.99 70 0.167 0.428 0.314- 68 0.98 67 1.00 71 0.538 0.463 0.404- 72 0.286 0.594 0.428- 73 0.406 0.466 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666175340 0.666419310 0.999786520 0.416245460 0.916350250 0.999767390 0.416241630 0.666428620 0.999778440 0.166202050 0.916425780 0.999710810 0.916217170 0.416364310 0.999849530 0.916172040 0.166390150 0.999751200 0.666252530 0.416359220 0.999734190 0.166206540 0.166413280 0.999860580 0.916141090 0.916489500 0.999717650 0.916161000 0.666431270 0.999803470 0.666218030 0.916388990 0.999734650 0.166186230 0.666443510 0.999774390 0.666319060 0.166328880 0.999744020 0.416268900 0.416350600 0.999773750 0.416257200 0.166337620 0.999835240 0.166202380 0.416362350 0.999826970 0.749616380 0.749578440 0.078231730 0.749646320 0.499718940 0.078232130 0.499632850 0.749648540 0.078293820 0.999862180 0.499516740 0.078451420 0.499544700 0.999645300 0.078235360 0.249452560 0.249917600 0.078471850 0.249677590 0.999725410 0.078205650 0.999893160 0.249922980 0.078388760 0.499616610 0.499711970 0.078161250 0.249628190 0.749721690 0.078163840 0.249488800 0.499572420 0.078309610 0.999700020 0.749423030 0.078210860 0.749741300 0.249610580 0.078218650 0.749586900 0.999766130 0.078211130 0.499300470 0.249779340 0.078248710 0.999543350 0.999852040 0.078163260 0.332113220 0.332865190 0.156302080 0.083656130 0.581938520 0.156436490 0.084048960 0.333284690 0.156939650 0.833153870 0.582601010 0.155913220 0.583544060 0.082724710 0.155688830 0.583551440 0.832544140 0.155805760 0.333441810 0.082155080 0.155863480 0.833522280 0.832735250 0.155600280 0.583499690 0.582205620 0.155889290 0.584061740 0.331880750 0.155411010 0.333344000 0.583068290 0.155571500 0.833819190 0.332265740 0.155683750 0.333144840 0.832631820 0.155800950 0.083060020 0.082883890 0.155675870 0.082740750 0.833127130 0.155461480 0.833410660 0.082578760 0.155987260 0.419062390 0.415040940 0.233383740 0.418891650 0.162991870 0.234750110 0.166773400 0.414819670 0.237111310 0.667610290 0.164877390 0.235354070 0.167022430 0.667481540 0.234441570 0.916975390 0.915540610 0.235097140 0.915143550 0.667024780 0.234851320 0.667311940 0.915121270 0.235041100 0.167373110 0.163128280 0.234933190 0.915027320 0.415481930 0.235022140 0.917021720 0.165143620 0.235149380 0.667501960 0.415178350 0.235141600 0.417462180 0.914593210 0.235096420 0.417440450 0.665553290 0.235395530 0.167158090 0.915205760 0.234980730 0.666673330 0.665443450 0.235176010 0.482271320 0.354411360 0.328447160 0.400821940 0.513313680 0.317324500 0.251640420 0.435176740 0.322772770 0.086506080 0.520103390 0.320498180 0.394684060 0.440682540 0.335091420 0.167474120 0.428205440 0.314486210 0.538414690 0.463262890 0.404146160 0.286253730 0.593699920 0.427705840 0.406137950 0.465952110 0.411706080 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 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) 0.66617534 0.66641931 0.99978652 0.41624546 0.91635025 0.99976739 0.41624163 0.66642862 0.99977844 0.16620205 0.91642578 0.99971081 0.91621717 0.41636431 0.99984953 0.91617204 0.16639015 0.99975120 0.66625253 0.41635922 0.99973419 0.16620654 0.16641328 0.99986058 0.91614109 0.91648950 0.99971765 0.91616100 0.66643127 0.99980347 0.66621803 0.91638899 0.99973465 0.16618623 0.66644351 0.99977439 0.66631906 0.16632888 0.99974402 0.41626890 0.41635060 0.99977375 0.41625720 0.16633762 0.99983524 0.16620238 0.41636235 0.99982697 0.74961638 0.74957844 0.07823173 0.74964632 0.49971894 0.07823213 0.49963285 0.74964854 0.07829382 0.99986218 0.49951674 0.07845142 0.49954470 0.99964530 0.07823536 0.24945256 0.24991760 0.07847185 0.24967759 0.99972541 0.07820565 0.99989316 0.24992298 0.07838876 0.49961661 0.49971197 0.07816125 0.24962819 0.74972169 0.07816384 0.24948880 0.49957242 0.07830961 0.99970002 0.74942303 0.07821086 0.74974130 0.24961058 0.07821865 0.74958690 0.99976613 0.07821113 0.49930047 0.24977934 0.07824871 0.99954335 0.99985204 0.07816326 0.33211322 0.33286519 0.15630208 0.08365613 0.58193852 0.15643649 0.08404896 0.33328469 0.15693965 0.83315387 0.58260101 0.15591322 0.58354406 0.08272471 0.15568883 0.58355144 0.83254414 0.15580576 0.33344181 0.08215508 0.15586348 0.83352228 0.83273525 0.15560028 0.58349969 0.58220562 0.15588929 0.58406174 0.33188075 0.15541101 0.33334400 0.58306829 0.15557150 0.83381919 0.33226574 0.15568375 0.33314484 0.83263182 0.15580095 0.08306002 0.08288389 0.15567587 0.08274075 0.83312713 0.15546148 0.83341066 0.08257876 0.15598726 0.41906239 0.41504094 0.23338374 0.41889165 0.16299187 0.23475011 0.16677340 0.41481967 0.23711131 0.66761029 0.16487739 0.23535407 0.16702243 0.66748154 0.23444157 0.91697539 0.91554061 0.23509714 0.91514355 0.66702478 0.23485132 0.66731194 0.91512127 0.23504110 0.16737311 0.16312828 0.23493319 0.91502732 0.41548193 0.23502214 0.91702172 0.16514362 0.23514938 0.66750196 0.41517835 0.23514160 0.41746218 0.91459321 0.23509642 0.41744045 0.66555329 0.23539553 0.16715809 0.91520576 0.23498073 0.66667333 0.66544345 0.23517601 0.48227132 0.35441136 0.32844716 0.40082194 0.51331368 0.31732450 0.25164042 0.43517674 0.32277277 0.08650608 0.52010339 0.32049818 0.39468406 0.44068254 0.33509142 0.16747412 0.42820544 0.31448621 0.53841469 0.46326289 0.40414616 0.28625373 0.59369992 0.42770584 0.40613795 0.46595211 0.41170608 position of ions in cartesian coordinates (Angst): 11.08008143 6.39864967 29.04620801 9.69461351 8.79837084 29.04565224 8.30914300 6.39873906 29.04597327 6.92282594 8.79909604 29.04400845 12.46610280 3.99773733 29.04803860 11.07988320 1.59760118 29.04518188 9.69474163 3.99768846 29.04468770 2.76521897 1.59782327 29.04835963 15.23767827 8.79970785 29.04420717 13.85171373 6.39876450 29.04670045 12.46624914 8.79874280 29.04470106 5.53688635 6.39888203 29.04585561 8.30944857 1.59701290 29.04497328 6.92315036 3.99760570 29.04583701 5.53708620 1.59709681 29.04762344 4.15075301 3.99771851 29.04738318 12.46617236 7.19710513 2.27282030 11.08142067 4.79806990 2.27283193 9.69501858 7.19777820 2.27462417 13.85441799 4.79612847 2.27920283 11.07988579 9.59813134 2.27292576 4.15106128 2.39959309 2.27979637 8.31007823 9.59890052 2.27206262 12.47115095 2.39964474 2.27738240 8.30932766 4.79800297 2.27077269 6.92364743 7.19848055 2.27084794 5.53541207 4.79666308 2.27508291 15.23796315 7.19561296 2.27221398 9.69601053 2.39664522 2.27244030 13.85274846 9.59929150 2.27222182 6.92033362 2.39826558 2.27331361 16.62446685 9.60011637 2.27083109 5.52732756 3.19601744 4.54095213 4.15343420 5.58750424 4.54485707 2.77938941 3.20004529 4.55947508 12.46671313 5.59386516 4.52965481 6.92827489 0.79428436 4.52313574 11.08494320 7.99370337 4.52653284 4.15225856 0.78881504 4.52820974 13.85740430 7.99553832 4.52056315 9.69663039 5.59006881 4.52895959 8.31519840 3.18656530 4.51506440 6.92796146 5.59835177 4.51972702 11.08636843 3.19026180 4.52298815 8.30919633 7.99454524 4.52639310 1.38034083 0.79581274 4.52275922 5.53573696 7.99930097 4.51653067 9.69771182 0.79288302 4.53180585 6.94686146 3.98503095 6.78036013 5.54774708 1.56497247 6.82005647 4.14853208 3.98290641 6.88865502 8.31571804 1.58307636 6.83760297 5.55191148 6.40884871 6.81109264 15.24166795 8.79059705 6.83013853 13.84372345 6.40446311 6.82299687 12.47134967 8.78657074 6.82851043 2.75994238 1.56628222 6.82537539 12.44801962 3.98926513 6.82795960 11.08239344 1.58563258 6.83165623 9.70204784 3.98635029 6.83143020 9.69836310 8.78150055 6.83011761 8.31758185 6.39033455 6.83880748 6.92666234 8.78738198 6.82675654 11.08019296 6.38927991 6.83242989 7.31155550 3.40289379 9.54218160 7.28940144 4.92860030 9.21904152 5.20229263 4.17836558 9.37732689 3.84225136 4.99379195 9.31124457 6.81872429 4.23122972 9.73521336 4.23050424 4.11143038 9.13658235 8.53742444 4.44803578 11.74141999 6.46481225 5.70043175 12.42588547 7.08579301 4.47385643 11.96105389 -------------------------------------------------------------------------------------------------------- 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 4751 (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) : 0.4218445E+04 (-0.2538381E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.682030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64294300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400359.20283001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95185846 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242825 eigenvalues EBANDS = 2459.40408450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.44452706 eV energy without entropy = 4218.44695531 energy(sigma->0) = 4218.44533647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4324506E+04 (-0.3925337E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.682030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64294300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400359.20283001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95185846 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00301495 eigenvalues EBANDS = -1865.10719365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.06130789 eV energy without entropy = -106.06432284 energy(sigma->0) = -106.06231287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3206554E+03 (-0.3001882E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.682030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64294300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400359.20283001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95185846 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01348365 eigenvalues EBANDS = -2185.77308706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.71673260 eV energy without entropy = -426.73021625 energy(sigma->0) = -426.72122715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8514513E+01 (-0.8399208E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.682030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64294300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400359.20283001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95185846 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01559646 eigenvalues EBANDS = -2194.28971328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.23124601 eV energy without entropy = -435.24684247 energy(sigma->0) = -435.23644483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2844938E+00 (-0.2838016E+00) number of electron 674.0000012 magnetization 69.8822872 augmentation part 188.3596434 magnetization 53.6051782 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.682030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10014E+02 rms(broyden)= 0.10014E+02 rms(prec ) = 0.10088E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64294300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400359.20283001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95185846 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01543263 eigenvalues EBANDS = -2194.57404325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.51573982 eV energy without entropy = -435.53117245 energy(sigma->0) = -435.52088403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4631381E+02 (-0.1071168E+02) number of electron 674.0000013 magnetization 67.2518022 augmentation part 199.6942125 magnetization 50.7765002 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.886599 electrons x Angstroem Tr[quadrupol] -14386.914156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022996 eV added-field ion interaction 29.213379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73771E+01 rms(broyden)= 0.73763E+01 rms(prec ) = 0.79389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8608 0.8608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.84256995 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399501.94874446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.96322429 PAW double counting = 52120.29342041 -50412.42213771 entropy T*S EENTRO = 0.01594867 eigenvalues EBANDS = -2949.74518716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20193037 eV energy without entropy = -389.21787904 energy(sigma->0) = -389.20724659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.4362663E+03 (-0.4596826E+02) number of electron 674.0000012 magnetization 65.7669575 augmentation part 180.9243353 magnetization 45.4646436 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -6.934411 electrons x Angstroem Tr[quadrupol] -14393.456569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.406768 eV added-field ion interaction -435.385202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15008E+02 rms(broyden)= 0.15007E+02 rms(prec ) = 0.20340E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5864 1.0237 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 916.86021792 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400427.64114840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.85321938 PAW double counting = 55860.88464379 -54183.91823502 entropy T*S EENTRO = 0.01137041 eigenvalues EBANDS = -1954.31726547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -825.46822174 eV energy without entropy = -825.47959215 energy(sigma->0) = -825.47201187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9993 total energy-change (2. order) : 0.3296682E+03 (-0.1187353E+02) number of electron 674.0000013 magnetization 62.7848875 augmentation part 195.6083917 magnetization 50.8154249 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 2.133406 electrons x Angstroem Tr[quadrupol] -14405.824232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133153 eV added-field ion interaction 108.487297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90330E+01 rms(broyden)= 0.90326E+01 rms(prec ) = 0.10202E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 1.3914 0.3404 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1462.00633182 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400145.26772465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.30737978 PAW double counting = 57758.08024090 -56105.23509264 entropy T*S EENTRO = -0.00846420 eigenvalues EBANDS = -2427.48171132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.80006467 eV energy without entropy = -495.79160047 energy(sigma->0) = -495.79724327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.8765463E+02 (-0.6937144E+01) number of electron 674.0000013 magnetization 60.1960876 augmentation part 200.4922271 magnetization 48.2629897 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.209588 electrons x Angstroem Tr[quadrupol] -14380.625084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -10.657904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54936E+01 rms(broyden)= 0.54933E+01 rms(prec ) = 0.72279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 1.7457 0.6060 0.3789 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.99299855 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399478.21787167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.70506690 PAW double counting = 60702.59417361 -59081.90770349 entropy T*S EENTRO = -0.02000666 eigenvalues EBANDS = -2861.09106560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14543272 eV energy without entropy = -408.12542605 energy(sigma->0) = -408.13876383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1749546E+02 (-0.4058300E+01) number of electron 674.0000013 magnetization 58.6072862 augmentation part 200.2922193 magnetization 43.4632799 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.052448 electrons x Angstroem Tr[quadrupol] -14403.956545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123239 eV added-field ion interaction -67.628053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43045E+01 rms(broyden)= 0.43043E+01 rms(prec ) = 0.59783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.9030 0.5108 0.5108 0.3747 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.90089547 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400021.32161223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85268924 PAW double counting = 61450.74600498 -59825.28915509 entropy T*S EENTRO = -0.00223660 eigenvalues EBANDS = -2250.33553344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.64997202 eV energy without entropy = -390.64773542 energy(sigma->0) = -390.64922648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.1046735E+02 (-0.1971586E+01) number of electron 674.0000013 magnetization 56.8271781 augmentation part 200.3435185 magnetization 39.9513244 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.734597 electrons x Angstroem Tr[quadrupol] -14415.164898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015787 eV added-field ion interaction -30.780208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38136E+01 rms(broyden)= 0.38130E+01 rms(prec ) = 0.47703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 2.1674 0.6310 0.4359 0.4359 0.1235 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.85619262 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400242.60954526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75938601 PAW double counting = 61946.81156294 -60323.01275446 entropy T*S EENTRO = -0.00912068 eigenvalues EBANDS = -2055.77731646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.18261963 eV energy without entropy = -380.17349895 energy(sigma->0) = -380.17957940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10004 total energy-change (2. order) : 0.3906421E+01 (-0.6505334E+00) number of electron 674.0000013 magnetization 55.8394197 augmentation part 200.5400079 magnetization 40.2530867 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.088461 electrons x Angstroem Tr[quadrupol] -14408.172323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 3.706588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26127E+01 rms(broyden)= 0.26125E+01 rms(prec ) = 0.32541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 2.0669 0.6368 0.6368 0.4321 0.4321 0.1231 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35854679 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -400084.76952800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67020677 PAW double counting = 62680.54940504 -61065.18668388 entropy T*S EENTRO = -0.00428470 eigenvalues EBANDS = -2232.69283581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.27619813 eV energy without entropy = -376.27191344 energy(sigma->0) = -376.27476990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.1848896E+01 (-0.3124289E+00) number of electron 674.0000013 magnetization 55.1006475 augmentation part 200.9585872 magnetization 39.2144469 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.464472 electrons x Angstroem Tr[quadrupol] -14401.244588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006311 eV added-field ion interaction 16.690135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21002E+01 rms(broyden)= 0.21001E+01 rms(prec ) = 0.26239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6146 2.0602 0.6547 0.6547 0.4526 0.4526 0.1232 0.2325 0.2861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33601146 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399924.38744722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95333152 PAW double counting = 62352.67181221 -60734.94281655 entropy T*S EENTRO = -0.00360223 eigenvalues EBANDS = -2406.85356735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42730250 eV energy without entropy = -374.42370028 energy(sigma->0) = -374.42610176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.5045871E-02 (-0.1281550E+00) number of electron 674.0000013 magnetization 53.4932171 augmentation part 201.0353095 magnetization 37.7329020 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.587095 electrons x Angstroem Tr[quadrupol] -14396.780641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010084 eV added-field ion interaction 19.344765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12748E+01 rms(broyden)= 0.12747E+01 rms(prec ) = 0.14121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 2.0973 0.8289 0.8289 0.5113 0.4151 0.4151 0.1232 0.2555 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.98686903 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399835.36994323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.77751355 PAW double counting = 62305.72415384 -60687.70960578 entropy T*S EENTRO = -0.01124675 eigenvalues EBANDS = -2496.62906468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43234837 eV energy without entropy = -374.42110162 energy(sigma->0) = -374.42859946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.5069463E+01 (-0.1194010E+00) number of electron 674.0000013 magnetization 51.1002836 augmentation part 201.1136428 magnetization 35.3565975 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.772860 electrons x Angstroem Tr[quadrupol] -14392.119512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017475 eV added-field ion interaction 43.913099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13414E+01 rms(broyden)= 0.13413E+01 rms(prec ) = 0.15429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.0357 0.9017 0.9017 0.6078 0.6078 0.3834 0.3834 0.1232 0.2482 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.54781214 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399745.87033783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91488255 PAW double counting = 62435.66278254 -60818.84626055 entropy T*S EENTRO = -0.00845770 eigenvalues EBANDS = -2610.70120849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50181170 eV energy without entropy = -379.49335399 energy(sigma->0) = -379.49899246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.4922362E+01 (-0.1522018E+00) number of electron 674.0000013 magnetization 48.7616890 augmentation part 200.6473627 magnetization 33.3214352 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.778939 electrons x Angstroem Tr[quadrupol] -14393.199996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017750 eV added-field ion interaction 55.878758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12266E+01 rms(broyden)= 0.12266E+01 rms(prec ) = 0.14482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 1.5935 1.5935 0.8005 0.8005 0.8702 0.4012 0.4012 0.1232 0.3264 0.2540 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.51319543 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399787.92510180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10354747 PAW double counting = 62427.81427749 -60809.01108555 entropy T*S EENTRO = -0.01525535 eigenvalues EBANDS = -2584.70272662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.42417328 eV energy without entropy = -384.40891793 energy(sigma->0) = -384.41908816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.4470207E+01 (-0.1679666E+00) number of electron 674.0000013 magnetization 46.7135321 augmentation part 200.2103527 magnetization 31.6676269 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.696372 electrons x Angstroem Tr[quadrupol] -14395.020037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014187 eV added-field ion interaction 37.489386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82842E+00 rms(broyden)= 0.82839E+00 rms(prec ) = 0.86662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 1.8812 1.8812 0.7181 0.7181 0.7886 0.6284 0.3770 0.3770 0.1232 0.2517 0.2348 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.12738666 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399856.17915018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.00214279 PAW double counting = 62296.25382587 -60674.66597087 entropy T*S EENTRO = -0.00234875 eigenvalues EBANDS = -2502.22924176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89438060 eV energy without entropy = -388.89203184 energy(sigma->0) = -388.89359768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.2936488E+01 (-0.6084519E-01) number of electron 674.0000013 magnetization 44.4853445 augmentation part 200.2110187 magnetization 29.9256491 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.774708 electrons x Angstroem Tr[quadrupol] -14394.805685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017558 eV added-field ion interaction 53.263834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61345E+00 rms(broyden)= 0.61344E+00 rms(prec ) = 0.62934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 1.9777 1.9777 0.9185 0.6770 0.6770 0.7530 0.4076 0.4076 0.3934 0.1232 0.2555 0.2435 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.89846301 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399843.91238772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.91204056 PAW double counting = 62275.93296731 -60654.35670925 entropy T*S EENTRO = -0.00650259 eigenvalues EBANDS = -2531.09771509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.83086811 eV energy without entropy = -391.82436553 energy(sigma->0) = -391.82870059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.2911966E+01 (-0.6044816E-01) number of electron 674.0000013 magnetization 41.8109573 augmentation part 200.3584381 magnetization 28.0984784 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.917215 electrons x Angstroem Tr[quadrupol] -14392.726665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024612 eV added-field ion interaction 65.798319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70019E+00 rms(broyden)= 0.70018E+00 rms(prec ) = 0.78989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 2.1074 2.1074 0.9169 0.9169 0.7587 0.7587 0.5217 0.3954 0.3954 0.1232 0.2951 0.2569 0.2396 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.42589516 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399789.56363983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.88930648 PAW double counting = 62257.82680886 -60637.00653200 entropy T*S EENTRO = -0.00954816 eigenvalues EBANDS = -2598.10410051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.74283436 eV energy without entropy = -394.73328619 energy(sigma->0) = -394.73965163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.2694630E+01 (-0.7618762E-01) number of electron 674.0000013 magnetization 39.6462935 augmentation part 200.4746077 magnetization 27.0287117 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.032234 electrons x Angstroem Tr[quadrupol] -14391.136632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031172 eV added-field ion interaction 70.969614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83142E+00 rms(broyden)= 0.83142E+00 rms(prec ) = 0.97909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.1988 2.1988 0.9775 0.9775 0.7767 0.7767 0.4701 0.3852 0.3852 0.1232 0.3468 0.3147 0.2434 0.2266 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.59062962 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399750.98471319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.28280521 PAW double counting = 62187.88800550 -60567.15631098 entropy T*S EENTRO = -0.00934698 eigenvalues EBANDS = -2642.84750887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43746404 eV energy without entropy = -397.42811706 energy(sigma->0) = -397.43434838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.1639617E+01 (-0.4383749E-01) number of electron 674.0000013 magnetization 36.3143057 augmentation part 200.4745230 magnetization 24.4388693 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.068332 electrons x Angstroem Tr[quadrupol] -14390.795160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033390 eV added-field ion interaction 73.451506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82863E+00 rms(broyden)= 0.82862E+00 rms(prec ) = 0.99389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7617 2.4439 2.4439 1.2477 1.2477 0.6862 0.6862 0.6421 0.6421 0.3904 0.3904 0.1232 0.3504 0.2474 0.2474 0.1930 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.07030316 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399741.23276357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.35362288 PAW double counting = 62127.02916029 -60506.02799764 entropy T*S EENTRO = -0.01050029 eigenvalues EBANDS = -2656.05788153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.07708106 eV energy without entropy = -399.06658077 energy(sigma->0) = -399.07358096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12006 total energy-change (2. order) :-0.3049643E+01 (-0.9101842E-01) number of electron 674.0000013 magnetization 30.1471066 augmentation part 200.3223813 magnetization 19.4781970 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.985603 electrons x Angstroem Tr[quadrupol] -14391.346315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028419 eV added-field ion interaction 61.882224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81294E+00 rms(broyden)= 0.81294E+00 rms(prec ) = 0.99419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 3.8872 2.3773 1.4375 1.4375 0.6995 0.6995 0.6910 0.6910 0.3929 0.3929 0.4306 0.1232 0.3085 0.2535 0.2393 0.1934 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.50599250 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399761.96710319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.30300614 PAW double counting = 62055.78659043 -60434.16478906 entropy T*S EENTRO = -0.01679375 eigenvalues EBANDS = -2625.37260266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.12672394 eV energy without entropy = -402.10993018 energy(sigma->0) = -402.12112602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13206 total energy-change (2. order) :-0.4806059E+01 (-0.2234749E+00) number of electron 674.0000013 magnetization 26.5820113 augmentation part 200.0499348 magnetization 18.7985305 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.738560 electrons x Angstroem Tr[quadrupol] -14393.415727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015958 eV added-field ion interaction 39.760621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82899E+00 rms(broyden)= 0.82897E+00 rms(prec ) = 0.10206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 4.4565 2.4448 1.4916 1.4916 0.7052 0.7052 0.6881 0.6881 0.3919 0.3919 0.4418 0.1232 0.3134 0.2546 0.2377 0.1934 0.2041 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.39685075 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399809.88773383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.83826389 PAW double counting = 61945.95569705 -60323.55831011 entropy T*S EENTRO = -0.03072537 eigenvalues EBANDS = -2557.44580100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.93278298 eV energy without entropy = -406.90205761 energy(sigma->0) = -406.92254119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11936 total energy-change (2. order) :-0.1766913E+01 (-0.6169962E-01) number of electron 674.0000013 magnetization 25.8858635 augmentation part 199.9452026 magnetization 19.6875031 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.655134 electrons x Angstroem Tr[quadrupol] -14396.039911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012556 eV added-field ion interaction 56.770785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68005E+00 rms(broyden)= 0.68005E+00 rms(prec ) = 0.80413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8103 4.4568 2.4448 1.4917 1.4917 0.7052 0.7052 0.6881 0.6881 0.3919 0.3919 0.4417 0.1232 0.3134 0.2546 0.2377 0.1934 0.2040 0.1707 0.0006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.41041590 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399836.48214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38471456 PAW double counting = 61869.82770475 -60247.05282324 entropy T*S EENTRO = -0.02275287 eigenvalues EBANDS = -2548.56379034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69969572 eV energy without entropy = -408.67694285 energy(sigma->0) = -408.69211143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.5577060E+00 (-0.4275478E-02) number of electron 674.0000013 magnetization 25.7620253 augmentation part 199.9378209 magnetization 19.8823635 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.660263 electrons x Angstroem Tr[quadrupol] -14396.852401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012754 eV added-field ion interaction 67.065068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65120E+00 rms(broyden)= 0.65120E+00 rms(prec ) = 0.76000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 4.4486 2.4461 1.4902 1.4902 0.7055 0.7055 0.6881 0.6881 0.4446 0.3917 0.3917 0.3138 0.1670 0.2549 0.2374 0.2035 0.1934 0.1232 0.1552 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.70450234 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399839.79837693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86943973 PAW double counting = 61857.05005265 -60234.25322921 entropy T*S EENTRO = -0.02221313 eigenvalues EBANDS = -2555.60655283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25740172 eV energy without entropy = -409.23518859 energy(sigma->0) = -409.24999734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.1219187E+00 (-0.1174804E-02) number of electron 674.0000013 magnetization 26.2703273 augmentation part 199.9357911 magnetization 20.4585469 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.671117 electrons x Angstroem Tr[quadrupol] -14397.121375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013177 eV added-field ion interaction 74.174696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64640E+00 rms(broyden)= 0.64640E+00 rms(prec ) = 0.75169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7774 4.4287 2.4380 1.4869 1.4869 0.5025 0.7057 0.7057 0.6866 0.6866 0.4387 0.3925 0.3925 0.1232 0.3103 0.2457 0.2457 0.2543 0.2382 0.1934 0.2001 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.81370737 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399840.07778287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.75171072 PAW double counting = 61855.58062910 -60232.78984456 entropy T*S EENTRO = -0.02202282 eigenvalues EBANDS = -2562.43469302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37932043 eV energy without entropy = -409.35729760 energy(sigma->0) = -409.37197949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.2526924E+00 (-0.7941357E-03) number of electron 674.0000013 magnetization 29.6598384 augmentation part 199.9358825 magnetization 23.5506184 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.698788 electrons x Angstroem Tr[quadrupol] -14397.269787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014285 eV added-field ion interaction 79.317836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60452E+00 rms(broyden)= 0.60452E+00 rms(prec ) = 0.68726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 4.2864 2.1362 2.3183 1.4332 1.4332 0.7022 0.7022 0.7118 0.7118 0.5382 0.5382 0.3905 0.3905 0.3922 0.1232 0.3209 0.2545 0.2475 0.2429 0.1933 0.1967 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.95573827 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399840.83005484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94709999 PAW double counting = 61862.21622147 -60239.41959270 entropy T*S EENTRO = -0.02512477 eigenvalues EBANDS = -2566.76989112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12662806 eV energy without entropy = -409.10150328 energy(sigma->0) = -409.11825313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15242 total energy-change (2. order) : 0.1442812E+01 (-0.2980326E-01) number of electron 674.0000013 magnetization 32.7266792 augmentation part 199.9910545 magnetization 24.6186572 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.763808 electrons x Angstroem Tr[quadrupol] -14395.213507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017068 eV added-field ion interaction 59.351196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54837E+00 rms(broyden)= 0.54837E+00 rms(prec ) = 0.61310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 4.5477 3.9677 2.2949 1.4046 1.4046 0.7136 0.7136 0.6802 0.6802 0.7001 0.7001 0.4539 0.3883 0.3883 0.1232 0.3308 0.3308 0.2686 0.2545 0.2392 0.1934 0.1969 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.98631614 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399832.70605450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.25761772 PAW double counting = 61913.05471112 -60290.51247750 entropy T*S EENTRO = -0.02194878 eigenvalues EBANDS = -2554.54095636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.68381651 eV energy without entropy = -407.66186772 energy(sigma->0) = -407.67650024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15286 total energy-change (2. order) : 0.5529686E+00 (-0.1587846E-01) number of electron 674.0000013 magnetization 36.6524131 augmentation part 200.0266111 magnetization 27.0772909 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.828309 electrons x Angstroem Tr[quadrupol] -14393.734697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020072 eV added-field ion interaction 49.534981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54280E+00 rms(broyden)= 0.54279E+00 rms(prec ) = 0.57597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 5.6062 4.5649 2.3270 1.4055 1.4055 0.7648 0.7648 0.7167 0.7167 0.6864 0.6864 0.4449 0.3867 0.3867 0.3633 0.3633 0.1232 0.2866 0.2525 0.2397 0.2132 0.1934 0.1961 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.16709628 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399825.98296200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.98605066 PAW double counting = 61934.15433089 -60311.69625615 entropy T*S EENTRO = -0.00903069 eigenvalues EBANDS = -2551.54905252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.13084788 eV energy without entropy = -407.12181719 energy(sigma->0) = -407.12783765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15500 total energy-change (2. order) : 0.5543740E+00 (-0.1652292E-01) number of electron 674.0000013 magnetization 32.5782225 augmentation part 200.0073989 magnetization 22.0126195 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.016551 electrons x Angstroem Tr[quadrupol] -14394.551030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030232 eV added-field ion interaction 97.188445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65210E+00 rms(broyden)= 0.65209E+00 rms(prec ) = 0.66661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8691 5.0816 2.9706 2.2573 1.3924 1.3924 0.6906 0.7147 0.7147 0.7447 0.7447 0.6837 0.6837 0.4905 0.3870 0.3870 0.3575 0.3575 0.1232 0.2838 0.2520 0.2399 0.2248 0.1934 0.1966 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1450.81040107 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399818.00593131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.88422203 PAW double counting = 61959.94536039 -60337.52757874 entropy T*S EENTRO = -0.00686127 eigenvalues EBANDS = -2607.47506164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57647383 eV energy without entropy = -406.56961256 energy(sigma->0) = -406.57418674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14316 total energy-change (2. order) :-0.2018413E+01 (-0.1664912E-01) number of electron 674.0000013 magnetization 22.4085614 augmentation part 200.0168495 magnetization 12.8334874 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.838010 electrons x Angstroem Tr[quadrupol] -14394.562518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020545 eV added-field ion interaction 57.616041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53264E+00 rms(broyden)= 0.53264E+00 rms(prec ) = 0.54629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 7.7021 2.1373 1.8608 1.8608 1.3866 1.3866 1.0027 1.0027 0.7086 0.7086 0.6277 0.6277 0.5421 0.5421 0.3878 0.3878 0.3576 0.1232 0.3074 0.2527 0.2527 0.2389 0.1934 0.1966 0.2016 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.24768400 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399832.10309954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.72271596 PAW double counting = 61923.21473220 -60300.74910634 entropy T*S EENTRO = -0.00800547 eigenvalues EBANDS = -2553.71878283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.59488636 eV energy without entropy = -408.58688090 energy(sigma->0) = -408.59221787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17223 total energy-change (2. order) :-0.3956208E+01 (-0.2131418E+00) number of electron 674.0000013 magnetization 17.1083367 augmentation part 199.9691281 magnetization 11.5650564 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.510341 electrons x Angstroem Tr[quadrupol] -14399.997484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007619 eV added-field ion interaction 45.746363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64355E+00 rms(broyden)= 0.64352E+00 rms(prec ) = 0.71805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 9.9137 2.0347 2.0347 2.0518 1.4763 1.4763 1.1340 1.1340 0.7098 0.7098 0.6404 0.6404 0.5207 0.5207 0.3877 0.3877 0.1232 0.3516 0.3516 0.2998 0.2522 0.2522 0.2396 0.1934 0.1972 0.1952 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.39093109 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399891.57394475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30968050 PAW double counting = 61837.79675866 -60215.51007349 entropy T*S EENTRO = -0.02797818 eigenvalues EBANDS = -2482.73544359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55109411 eV energy without entropy = -412.52311593 energy(sigma->0) = -412.54176805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16204 total energy-change (2. order) :-0.6875273E+00 (-0.4281175E-01) number of electron 674.0000013 magnetization 10.6384927 augmentation part 199.8961788 magnetization 7.2181122 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.126637 electrons x Angstroem Tr[quadrupol] -14402.627839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction 6.817541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66047E+00 rms(broyden)= 0.66046E+00 rms(prec ) = 0.73372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 12.4278 1.9703 1.9703 2.0081 1.6217 1.6217 1.1208 1.1208 0.7106 0.7106 0.6368 0.6368 0.4972 0.4972 0.3871 0.3871 0.4292 0.3810 0.1232 0.3041 0.3041 0.2511 0.2511 0.2390 0.1970 0.1935 0.1935 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46925932 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399935.73254006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70603633 PAW double counting = 61817.31291657 -60195.11152451 entropy T*S EENTRO = -0.01226934 eigenvalues EBANDS = -2399.66947533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23862138 eV energy without entropy = -413.22635203 energy(sigma->0) = -413.23453160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15727 total energy-change (2. order) :-0.9455832E+00 (-0.2685496E-01) number of electron 674.0000013 magnetization 7.0672031 augmentation part 199.8690577 magnetization 5.3610357 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.167427 electrons x Angstroem Tr[quadrupol] -14406.140220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000820 eV added-field ion interaction -6.515808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54938E+00 rms(broyden)= 0.54937E+00 rms(prec ) = 0.64135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 14.1893 1.8842 1.8842 1.9866 1.7099 1.7099 1.0785 1.0785 0.7112 0.7112 0.5909 0.5909 0.5319 0.5319 0.4942 0.4942 0.3879 0.3879 0.3559 0.1232 0.3072 0.2533 0.2533 0.2367 0.2367 0.1641 0.1967 0.1935 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13555960 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399976.64918860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72740886 PAW double counting = 61776.10993080 -60153.83285242 entropy T*S EENTRO = 0.01093960 eigenvalues EBANDS = -2345.48497806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18420457 eV energy without entropy = -414.19514417 energy(sigma->0) = -414.18785111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14142 total energy-change (2. order) :-0.8071442E+00 (-0.8705557E-02) number of electron 674.0000013 magnetization 5.6272882 augmentation part 199.8878228 magnetization 4.4563868 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.291814 electrons x Angstroem Tr[quadrupol] -14407.871378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002491 eV added-field ion interaction -8.744589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47996E+00 rms(broyden)= 0.47996E+00 rms(prec ) = 0.59236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 14.8515 1.8547 1.8547 1.9534 1.7530 1.7530 1.0433 1.0433 0.7076 0.7076 0.6174 0.6174 0.5914 0.5914 0.5378 0.5119 0.3883 0.3883 0.1232 0.3375 0.3164 0.2870 0.2513 0.2435 0.2424 0.1641 0.2191 0.1931 0.1919 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90510689 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399993.23054573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89960944 PAW double counting = 61755.33382550 -60133.09952371 entropy T*S EENTRO = 0.00985527 eigenvalues EBANDS = -2326.60865211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99134879 eV energy without entropy = -415.00120406 energy(sigma->0) = -414.99463388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.1524187E+00 (-0.2260256E-02) number of electron 674.0000013 magnetization 4.8479785 augmentation part 199.9076017 magnetization 3.9462792 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.366308 electrons x Angstroem Tr[quadrupol] -14408.364451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction -21.906151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40862E+00 rms(broyden)= 0.40862E+00 rms(prec ) = 0.50469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 15.8276 1.8169 1.8169 1.8337 1.8337 1.8283 0.9365 0.9365 1.0068 1.0068 0.7033 0.7033 0.6143 0.6143 0.5181 0.5181 0.4599 0.3875 0.3875 0.3791 0.1232 0.3091 0.2704 0.2503 0.2503 0.2391 0.1970 0.1936 0.1936 0.1641 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.74211104 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399994.89324279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66326890 PAW double counting = 61759.66837045 -60137.59558826 entropy T*S EENTRO = 0.00735805 eigenvalues EBANDS = -2311.53502050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14376745 eV energy without entropy = -415.15112550 energy(sigma->0) = -415.14622013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11660 total energy-change (2. order) :-0.3773929E+00 (-0.2138161E-02) number of electron 674.0000013 magnetization 2.9016715 augmentation part 199.9336586 magnetization 2.1959729 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.361833 electrons x Angstroem Tr[quadrupol] -14408.163298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003830 eV added-field ion interaction -27.036413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36392E+00 rms(broyden)= 0.36392E+00 rms(prec ) = 0.45534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 18.9170 2.2206 2.2206 1.5073 1.5073 1.5291 1.5291 1.4871 0.9262 0.9262 0.7070 0.7070 0.6477 0.6477 0.5582 0.5582 0.5199 0.3875 0.3875 0.3678 0.3678 0.1232 0.3072 0.2546 0.2546 0.2407 0.2407 0.1967 0.1934 0.1920 0.1641 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.61194410 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399987.81395624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17959698 PAW double counting = 61786.43865343 -60164.70250747 entropy T*S EENTRO = 0.00611831 eigenvalues EBANDS = -2313.03998510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52116034 eV energy without entropy = -415.52727865 energy(sigma->0) = -415.52319977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13009 total energy-change (2. order) :-0.4487619E+00 (-0.4540706E-02) number of electron 674.0000013 magnetization 1.2214484 augmentation part 199.9918898 magnetization 0.9257236 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.409725 electrons x Angstroem Tr[quadrupol] -14408.280799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004911 eV added-field ion interaction -31.837385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27440E+00 rms(broyden)= 0.27439E+00 rms(prec ) = 0.33975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 21.4030 2.5069 2.5069 1.4941 1.4941 1.5190 1.5190 1.4421 0.8849 0.8849 0.7100 0.7100 0.7361 0.7361 0.5709 0.5709 0.5685 0.4706 0.3877 0.3877 0.1232 0.3535 0.3170 0.2966 0.2521 0.2521 0.2389 0.2389 0.1967 0.1934 0.1920 0.1641 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.80989152 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399973.33316416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47957642 PAW double counting = 61812.83426625 -60191.57505226 entropy T*S EENTRO = 0.00457927 eigenvalues EBANDS = -2321.98899497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96992228 eV energy without entropy = -415.97450154 energy(sigma->0) = -415.97144870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.2127188E+00 (-0.2234972E-02) number of electron 674.0000013 magnetization 0.6392514 augmentation part 200.0328235 magnetization 0.6933784 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.422673 electrons x Angstroem Tr[quadrupol] -14408.382302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005227 eV added-field ion interaction -32.843519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24733E+00 rms(broyden)= 0.24733E+00 rms(prec ) = 0.31159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 22.2550 2.5967 2.5967 1.5048 1.5048 1.4896 1.4896 1.4835 0.9684 0.9684 0.7116 0.7116 0.7415 0.7415 0.5782 0.5782 0.6038 0.4675 0.3877 0.3877 0.1232 0.3462 0.3462 0.3037 0.2704 0.2506 0.2506 0.2375 0.2375 0.1967 0.1934 0.1920 0.1641 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.80344167 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399961.85862432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08964724 PAW double counting = 61810.24332105 -60189.15281938 entropy T*S EENTRO = 0.00436376 eigenvalues EBANDS = -2332.11094676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18264108 eV energy without entropy = -416.18700484 energy(sigma->0) = -416.18409567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.1234104E+00 (-0.6681105E-03) number of electron 674.0000013 magnetization 0.4239250 augmentation part 200.0523451 magnetization 0.5879135 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.398909 electrons x Angstroem Tr[quadrupol] -14408.049137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004655 eV added-field ion interaction -30.996921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22842E+00 rms(broyden)= 0.22842E+00 rms(prec ) = 0.28906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 22.5580 2.6359 2.6359 1.5144 1.5144 1.4584 1.4584 1.5143 1.0294 1.0294 0.7117 0.7117 0.7522 0.7522 0.5764 0.5764 0.6083 0.3877 0.3877 0.4315 0.3651 0.3651 0.1232 0.3031 0.3031 0.2559 0.2559 0.2394 0.2394 0.2102 0.1967 0.1934 0.1920 0.1641 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.65061156 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399949.05456924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86801666 PAW double counting = 61808.94196994 -60187.91290631 entropy T*S EENTRO = 0.00405263 eigenvalues EBANDS = -2346.60220238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30605150 eV energy without entropy = -416.31010412 energy(sigma->0) = -416.30740237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.7485530E-01 (-0.3283181E-03) number of electron 674.0000013 magnetization 0.4846137 augmentation part 200.0662140 magnetization 0.6841015 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.373412 electrons x Angstroem Tr[quadrupol] -14407.680830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004079 eV added-field ion interaction -29.015723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20819E+00 rms(broyden)= 0.20819E+00 rms(prec ) = 0.26469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 22.7362 2.6735 2.6735 1.5249 1.5249 1.5729 1.4464 1.4464 1.0880 1.0880 0.8181 0.8181 0.7102 0.7102 0.5875 0.5875 0.5820 0.5251 0.5251 0.3876 0.3876 0.4033 0.3579 0.1232 0.3094 0.2845 0.2514 0.2514 0.2386 0.2386 0.1967 0.1934 0.1921 0.1641 0.1684 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.63238583 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399938.33251445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73152684 PAW double counting = 61808.56542569 -60187.56857341 entropy T*S EENTRO = 0.00402669 eigenvalues EBANDS = -2359.21215963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38090679 eV energy without entropy = -416.38493348 energy(sigma->0) = -416.38224902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.1189047E+00 (-0.3649728E-03) number of electron 674.0000013 magnetization 0.7160503 augmentation part 200.0813516 magnetization 0.8909608 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.320850 electrons x Angstroem Tr[quadrupol] -14406.874863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003012 eV added-field ion interaction -24.931407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17617E+00 rms(broyden)= 0.17617E+00 rms(prec ) = 0.22151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 22.7931 2.7215 2.7215 1.5276 1.5276 1.6449 1.4989 1.4989 1.0490 1.0490 1.0139 1.0139 0.7081 0.7081 0.6455 0.6455 0.5746 0.5746 0.5778 0.3876 0.3876 0.4585 0.1232 0.3453 0.3453 0.3081 0.2818 0.2515 0.2515 0.2385 0.2385 0.1967 0.1934 0.1920 0.1641 0.1687 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.71776932 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399918.93133843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53395049 PAW double counting = 61810.83381175 -60189.87745661 entropy T*S EENTRO = 0.00375880 eigenvalues EBANDS = -2382.57928251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49981152 eV energy without entropy = -416.50357032 energy(sigma->0) = -416.50106446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.1522508E+00 (-0.4605989E-03) number of electron 674.0000013 magnetization 1.1675007 augmentation part 200.0993317 magnetization 1.2773491 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.252491 electrons x Angstroem Tr[quadrupol] -14405.888187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001865 eV added-field ion interaction -18.866321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14468E+00 rms(broyden)= 0.14468E+00 rms(prec ) = 0.18072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 22.6969 2.7554 2.7554 1.5238 1.5238 1.7379 1.5949 1.5949 1.1178 1.1178 1.0205 1.0205 0.7088 0.7088 0.6817 0.6817 0.5881 0.5881 0.5877 0.4842 0.3876 0.3876 0.3652 0.3652 0.1232 0.3113 0.2937 0.2669 0.2508 0.2508 0.2381 0.2381 0.1967 0.1934 0.1920 0.1641 0.1685 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.78400108 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399895.32120210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30104151 PAW double counting = 61813.59737996 -60192.68353101 entropy T*S EENTRO = 0.00336418 eigenvalues EBANDS = -2412.13209163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65206235 eV energy without entropy = -416.65542654 energy(sigma->0) = -416.65318375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) :-0.1668960E+00 (-0.5476382E-03) number of electron 674.0000013 magnetization 1.4033102 augmentation part 200.1138540 magnetization 1.3853645 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.157282 electrons x Angstroem Tr[quadrupol] -14404.644211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction -11.282975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12056E+00 rms(broyden)= 0.12056E+00 rms(prec ) = 0.15458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 22.5406 2.7963 2.7963 1.7593 1.7593 1.7928 1.5208 1.5208 1.2932 1.2932 0.9907 0.9907 0.7095 0.7095 0.7275 0.7275 0.6226 0.6226 0.5507 0.5507 0.5477 0.3876 0.3876 0.3627 0.3627 0.1232 0.3089 0.2853 0.2513 0.2513 0.2535 0.2378 0.2378 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36848872 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399867.21193920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05546944 PAW double counting = 61816.88338024 -60196.00122899 entropy T*S EENTRO = 0.00280476 eigenvalues EBANDS = -2447.71490895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81895833 eV energy without entropy = -416.82176309 energy(sigma->0) = -416.81989325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12066 total energy-change (2. order) :-0.1476873E+00 (-0.6644264E-03) number of electron 674.0000013 magnetization 1.4850733 augmentation part 200.1303644 magnetization 1.3660761 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.051335 electrons x Angstroem Tr[quadrupol] -14403.256894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.763628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10301E+00 rms(broyden)= 0.10300E+00 rms(prec ) = 0.13528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 22.4161 2.9071 2.9071 1.9082 1.8847 1.8847 1.5200 1.5200 1.4567 1.4567 1.0072 1.0072 0.7095 0.7095 0.7344 0.7344 0.6364 0.6364 0.5889 0.5889 0.5288 0.3876 0.3876 0.3954 0.1232 0.3530 0.3489 0.3087 0.2856 0.2519 0.2519 0.2480 0.2376 0.2376 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88848254 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399836.42206899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82031500 PAW double counting = 61819.92436487 -60199.08254102 entropy T*S EENTRO = 0.00243243 eigenvalues EBANDS = -2486.89660609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96664561 eV energy without entropy = -416.96907804 energy(sigma->0) = -416.96745642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13040 total energy-change (2. order) :-0.1534732E+00 (-0.1256576E-02) number of electron 674.0000013 magnetization 1.2213359 augmentation part 200.1548361 magnetization 1.0106030 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.091212 electrons x Angstroem Tr[quadrupol] -14401.055427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 4.366150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68321E-01 rms(broyden)= 0.68318E-01 rms(prec ) = 0.88341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 22.3225 3.9495 2.9288 2.9288 1.5182 1.5182 1.6484 1.6484 1.5015 1.5015 0.9936 0.9936 0.7094 0.7094 0.8416 0.8416 0.6509 0.6509 0.6213 0.6213 0.5373 0.5373 0.3876 0.3876 0.3619 0.3619 0.1232 0.3120 0.3037 0.2831 0.2515 0.2515 0.2454 0.2376 0.2376 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01809374 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399790.18377677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53969691 PAW double counting = 61824.30685636 -60203.52453977 entropy T*S EENTRO = 0.00213305 eigenvalues EBANDS = -2540.07755796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12011879 eV energy without entropy = -417.12225183 energy(sigma->0) = -417.12082980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13537 total energy-change (2. order) :-0.1178124E+00 (-0.1742604E-02) number of electron 674.0000013 magnetization 1.0529403 augmentation part 200.1832300 magnetization 0.8265858 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.237926 electrons x Angstroem Tr[quadrupol] -14398.324599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction 7.839649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41712E-01 rms(broyden)= 0.41706E-01 rms(prec ) = 0.45422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 22.3471 5.7278 2.8207 2.8207 1.5180 1.5180 1.5898 1.4995 1.4995 1.1417 1.1417 1.0197 0.9448 0.9448 0.7094 0.7094 0.6504 0.6504 0.6392 0.6392 0.5595 0.5595 0.3876 0.3876 0.4183 0.3593 0.3593 0.1232 0.3089 0.2983 0.2773 0.2514 0.2514 0.2454 0.2376 0.2376 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49018046 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399734.98858745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28476484 PAW double counting = 61828.75625535 -60208.03534590 entropy T*S EENTRO = 0.00209646 eigenvalues EBANDS = -2598.54627056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23793116 eV energy without entropy = -417.24002762 energy(sigma->0) = -417.23862998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.5883681E-01 (-0.5046850E-03) number of electron 674.0000013 magnetization 0.9667012 augmentation part 200.1939506 magnetization 0.7569007 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.280676 electrons x Angstroem Tr[quadrupol] -14397.633977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002305 eV added-field ion interaction 20.134851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39898E-01 rms(broyden)= 0.39895E-01 rms(prec ) = 0.43603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 22.3740 6.5923 2.7533 2.7533 1.9252 1.5179 1.5179 1.5213 1.5213 1.2156 1.2156 0.9662 0.9662 0.7095 0.7095 0.7478 0.7478 0.7115 0.6469 0.6469 0.6091 0.6091 0.4858 0.3876 0.3876 0.1232 0.3644 0.3644 0.3420 0.3082 0.2891 0.2728 0.2515 0.2515 0.2453 0.2375 0.2375 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.78473433 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399711.45382914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17744626 PAW double counting = 61833.81006002 -60213.13353243 entropy T*S EENTRO = 0.00201448 eigenvalues EBANDS = -2634.28263716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29676798 eV energy without entropy = -417.29878246 energy(sigma->0) = -417.29743947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.3346850E-01 (-0.1911918E-03) number of electron 674.0000013 magnetization 0.6922033 augmentation part 200.1955575 magnetization 0.5031690 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.313523 electrons x Angstroem Tr[quadrupol] -14396.942585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002876 eV added-field ion interaction 15.007723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35631E-01 rms(broyden)= 0.35630E-01 rms(prec ) = 0.38707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 22.4478 7.1949 2.6044 2.6044 2.2256 1.6631 1.6631 1.5170 1.5170 1.1393 1.1393 1.0316 1.0316 0.8734 0.8734 0.7094 0.7094 0.6508 0.6508 0.6683 0.6004 0.6004 0.5120 0.5120 0.3876 0.3876 0.1232 0.3641 0.3641 0.3124 0.3124 0.2878 0.2669 0.2514 0.2514 0.2447 0.2375 0.2375 0.1967 0.1934 0.1920 0.1641 0.1685 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.65703458 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399704.01793947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13711336 PAW double counting = 61839.66985928 -60219.03105741 entropy T*S EENTRO = 0.00201370 eigenvalues EBANDS = -2636.54623616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33023648 eV energy without entropy = -417.33225018 energy(sigma->0) = -417.33090771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.7447661E-01 (-0.3862987E-03) number of electron 674.0000013 magnetization -0.0455481 augmentation part 200.1926717 magnetization -0.1630958 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.294210 electrons x Angstroem Tr[quadrupol] -14397.086808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002532 eV added-field ion interaction 22.861359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36832E-01 rms(broyden)= 0.36831E-01 rms(prec ) = 0.40787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 23.3030 6.1528 2.5986 2.5986 1.4296 1.4296 1.5191 1.5191 1.2895 1.2895 0.9559 0.9559 0.6874 0.6874 0.7466 0.7466 0.6290 0.6290 0.6080 0.6080 0.4265 0.4265 0.1146 0.3818 0.3584 0.3052 0.3052 0.3070 0.1624 0.1678 0.1684 0.1963 0.1963 0.1920 0.2782 0.2625 0.2466 0.2466 0.2397 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.51101386 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399700.59206594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05988586 PAW double counting = 61847.17605140 -60226.58853143 entropy T*S EENTRO = 0.00168805 eigenvalues EBANDS = -2647.77173054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40471310 eV energy without entropy = -417.40640114 energy(sigma->0) = -417.40527578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13315 total energy-change (2. order) :-0.1955281E-01 (-0.8972562E-03) number of electron 674.0000013 magnetization -0.0254424 augmentation part 200.1745157 magnetization 0.0193095 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.205862 electrons x Angstroem Tr[quadrupol] -14398.037388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction 19.681624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23999E-01 rms(broyden)= 0.23995E-01 rms(prec ) = 0.25016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 23.2367 7.4790 2.4877 2.3772 1.4340 1.4340 1.6206 1.6206 1.3547 1.3547 1.0115 1.0115 0.6867 0.6867 0.7426 0.7426 0.6809 0.6809 0.5469 0.5469 0.4860 0.4860 0.1166 0.3819 0.3613 0.3353 0.2997 0.2997 0.1622 0.1678 0.1684 0.1920 0.1964 0.1964 0.2949 0.2797 0.2577 0.2466 0.2466 0.2402 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.33257191 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399720.56923554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09004098 PAW double counting = 61841.47849854 -60220.82431904 entropy T*S EENTRO = 0.00168240 eigenvalues EBANDS = -2624.73248080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42426591 eV energy without entropy = -417.42594831 energy(sigma->0) = -417.42482671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.3603308E-01 (-0.1020609E-03) number of electron 674.0000013 magnetization 0.1082768 augmentation part 200.1710329 magnetization 0.1383177 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.216155 electrons x Angstroem Tr[quadrupol] -14397.839259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 21.955531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17644E-01 rms(broyden)= 0.17644E-01 rms(prec ) = 0.18695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 23.1252 8.6579 2.6610 2.0256 2.0256 1.9303 1.4327 1.4327 1.3626 1.3626 1.0268 1.0268 0.6873 0.6873 0.7747 0.7747 0.6996 0.6996 0.5465 0.5465 0.5144 0.5144 0.4132 0.1221 0.3885 0.3666 0.3239 0.3009 0.3009 0.1611 0.1678 0.1685 0.1967 0.1967 0.1920 0.2838 0.2718 0.2341 0.2406 0.2470 0.2470 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.60635131 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399716.11000691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05579259 PAW double counting = 61842.05992737 -60221.39002833 entropy T*S EENTRO = 0.00169684 eigenvalues EBANDS = -2631.48300751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46029898 eV energy without entropy = -417.46199582 energy(sigma->0) = -417.46086460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.4264149E-01 (-0.1284352E-03) number of electron 674.0000013 magnetization 0.0823374 augmentation part 200.1664581 magnetization 0.0788166 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.221626 electrons x Angstroem Tr[quadrupol] -14397.667176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction 23.172583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13879E-01 rms(broyden)= 0.13878E-01 rms(prec ) = 0.16320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 23.1569 9.3839 2.7535 2.2836 2.2836 1.4271 1.4271 1.7637 1.4416 1.4416 1.0383 1.0383 0.8151 0.8151 0.6877 0.6877 0.7345 0.7345 0.5894 0.5894 0.5332 0.5332 0.4597 0.1296 0.3889 0.3743 0.3626 0.3169 0.2990 0.2990 0.1597 0.1678 0.1685 0.1968 0.1968 0.1920 0.2804 0.2704 0.2344 0.2466 0.2466 0.2413 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.82333315 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399713.79009446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02396637 PAW double counting = 61841.29997009 -60220.60246220 entropy T*S EENTRO = 0.00172584 eigenvalues EBANDS = -2635.05835491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50294047 eV energy without entropy = -417.50466631 energy(sigma->0) = -417.50351575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.4230779E-01 (-0.1039251E-03) number of electron 674.0000013 magnetization -0.0215085 augmentation part 200.1664675 magnetization -0.0229737 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.209917 electrons x Angstroem Tr[quadrupol] -14397.588652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction 21.948265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98512E-02 rms(broyden)= 0.98505E-02 rms(prec ) = 0.11358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 23.2176 10.1536 2.7825 2.3822 2.3822 1.4261 1.4261 1.6772 1.5300 1.5300 1.0438 1.0438 0.8963 0.8963 0.6914 0.6914 0.7574 0.7574 0.6384 0.6384 0.5548 0.5411 0.4506 0.4506 0.1230 0.3652 0.3652 0.3649 0.3138 0.3009 0.3009 0.1618 0.1678 0.1683 0.1920 0.1970 0.1970 0.2807 0.2685 0.2351 0.2413 0.2413 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.59916336 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399714.22750790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98747683 PAW double counting = 61837.95436201 -60217.23825850 entropy T*S EENTRO = 0.00168648 eigenvalues EBANDS = -2633.42114619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54524826 eV energy without entropy = -417.54693474 energy(sigma->0) = -417.54581042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.4482464E-01 (-0.5827429E-04) number of electron 674.0000013 magnetization -0.0216837 augmentation part 200.1690123 magnetization -0.0068626 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.195902 electrons x Angstroem Tr[quadrupol] -14397.522803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction 19.898407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16402E-01 rms(broyden)= 0.16402E-01 rms(prec ) = 0.23164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 17.6968 9.3049 2.4183 2.1612 2.1612 2.0441 1.4188 1.4188 1.4689 1.4689 0.8170 0.8170 0.9322 0.7011 0.7011 0.6871 0.5987 0.5987 0.4982 0.4982 0.5020 0.1265 0.3911 0.3911 0.3727 0.1596 0.1685 0.1675 0.1919 0.1967 0.2149 0.3204 0.3034 0.3034 0.2877 0.2656 0.2353 0.2498 0.2469 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.54947195 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399714.58278452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94015948 PAW double counting = 61834.74793985 -60214.02558127 entropy T*S EENTRO = 0.00169333 eigenvalues EBANDS = -2631.01994737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59007290 eV energy without entropy = -417.59176624 energy(sigma->0) = -417.59063735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.3041486E-01 (-0.2519187E-04) number of electron 674.0000013 magnetization 0.0294319 augmentation part 200.1700892 magnetization 0.0386399 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.191582 electrons x Angstroem Tr[quadrupol] -14397.462900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001074 eV added-field ion interaction 18.887974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14968E-01 rms(broyden)= 0.14968E-01 rms(prec ) = 0.21585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 17.4435 9.9264 2.3571 2.3571 2.2642 2.2642 1.5036 1.5036 1.4524 1.4524 0.8374 0.8374 0.9234 0.7011 0.7011 0.7013 0.7013 0.5552 0.5198 0.5198 0.5066 0.5066 0.1226 0.3919 0.3713 0.3628 0.1593 0.1686 0.1675 0.3148 0.3023 0.2961 0.1918 0.1967 0.2148 0.2709 0.2607 0.2348 0.2471 0.2471 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.53908828 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399714.40601951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90894376 PAW double counting = 61833.53788961 -60212.81500425 entropy T*S EENTRO = 0.00179502 eigenvalues EBANDS = -2630.18615632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62048777 eV energy without entropy = -417.62228278 energy(sigma->0) = -417.62108610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.1483859E-01 (-0.1672051E-04) number of electron 674.0000013 magnetization 0.0194902 augmentation part 200.1693277 magnetization 0.0167182 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.186417 electrons x Angstroem Tr[quadrupol] -14397.425838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction 17.266382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10492E-01 rms(broyden)= 0.10492E-01 rms(prec ) = 0.15525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 17.4040 10.3226 2.4520 2.4520 2.3060 2.3060 1.4852 1.4852 1.4970 1.4970 1.1111 0.8180 0.8180 0.7043 0.7043 0.7367 0.7367 0.5822 0.5822 0.5008 0.5008 0.4919 0.1256 0.4131 0.3936 0.3717 0.3485 0.1584 0.1685 0.1675 0.3151 0.3038 0.2946 0.1919 0.1968 0.2144 0.2679 0.2349 0.2505 0.2505 0.2458 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.91755273 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399715.40385221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89782638 PAW double counting = 61833.68158155 -60212.95936534 entropy T*S EENTRO = 0.00180026 eigenvalues EBANDS = -2627.56984539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63532636 eV energy without entropy = -417.63712662 energy(sigma->0) = -417.63592645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9544 total energy-change (2. order) :-0.6905675E-02 (-0.1103014E-04) number of electron 674.0000013 magnetization -0.0169053 augmentation part 200.1685867 magnetization -0.0179233 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.174836 electrons x Angstroem Tr[quadrupol] -14397.503954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000894 eV added-field ion interaction 15.672094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66352E-02 rms(broyden)= 0.66350E-02 rms(prec ) = 0.99944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 17.4475 10.4779 2.7157 2.6323 2.2264 2.2264 1.5220 1.5220 1.5030 1.5030 1.3820 0.7878 0.7878 0.7802 0.7802 0.7059 0.7059 0.6227 0.6227 0.5349 0.5349 0.4975 0.4975 0.1219 0.3943 0.3726 0.3726 0.1588 0.1684 0.1675 0.3263 0.3148 0.3026 0.2951 0.1919 0.1968 0.2148 0.2679 0.2349 0.2498 0.2498 0.2458 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32338704 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399718.02724373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89560828 PAW double counting = 61833.36510168 -60212.64330469 entropy T*S EENTRO = 0.00183250 eigenvalues EBANDS = -2623.35658876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64223203 eV energy without entropy = -417.64406454 energy(sigma->0) = -417.64284287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8452 total energy-change (2. order) :-0.2071900E-02 (-0.4777210E-05) number of electron 674.0000013 magnetization -0.0282111 augmentation part 200.1687051 magnetization -0.0222192 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.166506 electrons x Angstroem Tr[quadrupol] -14397.599862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction 14.925432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35580E-02 rms(broyden)= 0.35577E-02 rms(prec ) = 0.52218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 17.4833 11.1281 3.1555 2.4536 2.2012 2.2012 1.5590 1.5590 1.4061 1.4061 1.4636 1.1258 0.7940 0.7940 0.6973 0.6973 0.7733 0.6612 0.6030 0.6030 0.5752 0.5169 0.4839 0.1103 0.4210 0.3726 0.3726 0.3580 0.1599 0.1685 0.1675 0.3141 0.3141 0.2981 0.2957 0.1919 0.1968 0.2148 0.2677 0.2348 0.2427 0.2484 0.2484 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.57680864 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399719.97393908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89558974 PAW double counting = 61832.80894894 -60212.08653242 entropy T*S EENTRO = 0.00185294 eigenvalues EBANDS = -2620.66600835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64430393 eV energy without entropy = -417.64615687 energy(sigma->0) = -417.64492158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7932 total energy-change (2. order) :-0.1512645E-02 (-0.3872249E-05) number of electron 674.0000013 magnetization -0.0020449 augmentation part 200.1687317 magnetization 0.0059423 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.160262 electrons x Angstroem Tr[quadrupol] -14397.593857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction 12.931245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25090E-02 rms(broyden)= 0.25087E-02 rms(prec ) = 0.30912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 11.5745 9.7392 2.8741 1.3992 1.3992 2.1838 2.0103 2.0103 1.7124 1.2483 1.2483 0.7635 0.7635 0.7761 0.6944 0.6275 0.6275 0.5778 0.5162 0.5162 0.0448 0.4488 0.4112 0.3604 0.3420 0.3205 0.3205 0.1629 0.1675 0.1686 0.1918 0.2065 0.2946 0.2946 0.2661 0.2323 0.2540 0.2416 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.58268096 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399721.34654064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89605587 PAW double counting = 61832.59472535 -60211.87170676 entropy T*S EENTRO = 0.00186164 eigenvalues EBANDS = -2617.30186865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64581658 eV energy without entropy = -417.64767821 energy(sigma->0) = -417.64643712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7252 total energy-change (2. order) :-0.8000437E-03 (-0.2150987E-05) number of electron 674.0000013 magnetization -0.0011054 augmentation part 200.1684253 magnetization 0.0014627 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.158002 electrons x Angstroem Tr[quadrupol] -14397.618464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction 12.748822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15507E-02 rms(broyden)= 0.15505E-02 rms(prec ) = 0.20126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 11.7109 10.0713 3.0276 2.2281 2.0095 2.0095 1.4004 1.4004 1.7315 1.2790 1.2790 0.7575 0.7575 0.8408 0.7538 0.6227 0.6227 0.5424 0.5424 0.5733 0.5733 0.0522 0.4302 0.3734 0.3603 0.3337 0.3205 0.3205 0.1625 0.1676 0.1686 0.1918 0.2063 0.2973 0.2814 0.2664 0.2322 0.2521 0.2413 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.40027944 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399721.97675310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89758581 PAW double counting = 61832.77103415 -60212.04745409 entropy T*S EENTRO = 0.00186288 eigenvalues EBANDS = -2616.49214736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64661662 eV energy without entropy = -417.64847950 energy(sigma->0) = -417.64723758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6687 total energy-change (2. order) :-0.4223180E-03 (-0.1029491E-05) number of electron 674.0000013 magnetization -0.0002565 augmentation part 200.1684128 magnetization 0.0014931 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.155915 electrons x Angstroem Tr[quadrupol] -14397.690539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000711 eV added-field ion interaction 13.510852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11355E-02 rms(broyden)= 0.11352E-02 rms(prec ) = 0.14756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 12.0042 9.9661 3.3347 2.2299 1.4051 1.4051 1.9622 1.9622 1.9923 1.3368 1.3368 0.9759 0.7585 0.7585 0.7806 0.6724 0.6724 0.5976 0.5976 0.5555 0.5555 0.0651 0.4329 0.3999 0.1610 0.1684 0.1675 0.3622 0.1918 0.2047 0.3460 0.3250 0.3250 0.2998 0.2998 0.2744 0.2660 0.2326 0.2411 0.2488 0.2488 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.16232873 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399722.50837192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89814071 PAW double counting = 61832.85612584 -60212.13288629 entropy T*S EENTRO = 0.00185620 eigenvalues EBANDS = -2616.72320786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64703894 eV energy without entropy = -417.64889514 energy(sigma->0) = -417.64765767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6798 total energy-change (2. order) :-0.3861669E-03 (-0.1039439E-05) number of electron 674.0000013 magnetization 0.0017992 augmentation part 200.1684641 magnetization 0.0026055 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.153052 electrons x Angstroem Tr[quadrupol] -14397.752171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction 13.719393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65392E-03 rms(broyden)= 0.65349E-03 rms(prec ) = 0.77527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 12.2375 10.0057 3.5092 1.4310 1.4310 2.2263 2.1088 2.1088 2.0103 1.3382 1.3382 1.2173 0.7591 0.7591 0.8182 0.6842 0.6842 0.6669 0.5530 0.5530 0.5620 0.5620 0.0698 0.4210 0.3662 0.3662 0.1606 0.1685 0.1675 0.1918 0.2043 0.3383 0.3168 0.3168 0.3009 0.2961 0.2676 0.2315 0.2609 0.2487 0.2487 0.2423 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37089483 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399723.27602159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89922782 PAW double counting = 61832.84372931 -60212.12023933 entropy T*S EENTRO = 0.00187108 eigenvalues EBANDS = -2616.16586288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64742511 eV energy without entropy = -417.64929619 energy(sigma->0) = -417.64804880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5334 total energy-change (2. order) :-0.1445609E-03 (-0.4082668E-06) number of electron 674.0000013 magnetization 0.0004947 augmentation part 200.1683587 magnetization 0.0002425 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.151628 electrons x Angstroem Tr[quadrupol] -14397.746256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000673 eV added-field ion interaction 13.139338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64045E-03 rms(broyden)= 0.64005E-03 rms(prec ) = 0.79035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 12.5236 10.0470 3.8133 2.2548 2.2548 2.2325 1.4066 1.4066 1.9273 1.3533 1.3533 1.1986 0.7690 0.7690 0.8556 0.7151 0.7151 0.7263 0.6013 0.6013 0.5421 0.5421 0.0700 0.4519 0.3945 0.3628 0.1606 0.1684 0.1674 0.3480 0.1917 0.2003 0.3228 0.3228 0.3004 0.3004 0.2275 0.2794 0.2672 0.2397 0.2429 0.2494 0.2494 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79085266 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399723.64152850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89982218 PAW double counting = 61832.94860471 -60212.22536741 entropy T*S EENTRO = 0.00185489 eigenvalues EBANDS = -2615.22078385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64756967 eV energy without entropy = -417.64942455 energy(sigma->0) = -417.64818796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4093 total energy-change (2. order) :-0.9937704E-04 (-0.2308109E-06) number of electron 674.0000013 magnetization -0.0038975 augmentation part 200.1683649 magnetization -0.0039120 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.150410 electrons x Angstroem Tr[quadrupol] -14397.736365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000662 eV added-field ion interaction 12.585045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74951E-03 rms(broyden)= 0.74917E-03 rms(prec ) = 0.10649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 11.2648 7.4333 3.5266 2.1661 2.1661 2.0442 1.4764 1.3239 0.8746 0.8746 1.0297 1.0297 0.7943 0.7943 0.8901 0.8420 0.6521 0.6521 0.0602 0.5495 0.5495 0.4971 0.4193 0.3939 0.3605 0.3605 0.1682 0.1672 0.1904 0.1976 0.3256 0.3073 0.2931 0.2208 0.2312 0.2516 0.2454 0.2454 0.2788 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.23657105 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399723.90708895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90016001 PAW double counting = 61832.93074966 -60212.20734994 entropy T*S EENTRO = 0.00186224 eigenvalues EBANDS = -2614.40154876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64766904 eV energy without entropy = -417.64953129 energy(sigma->0) = -417.64828979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.8271727E-04 (-0.1907364E-06) number of electron 674.0000013 magnetization 0.0005799 augmentation part 200.1684609 magnetization 0.0014213 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.149361 electrons x Angstroem Tr[quadrupol] -14397.751222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction 12.497255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54439E-03 rms(broyden)= 0.54394E-03 rms(prec ) = 0.75161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 11.2684 7.4942 3.9200 2.1920 2.1920 1.8507 1.8507 1.3274 0.8610 0.8610 1.1452 1.1452 0.8011 0.8011 0.8722 0.8406 0.0602 0.6211 0.6211 0.5673 0.5673 0.5262 0.4484 0.4115 0.1682 0.1672 0.3735 0.3552 0.3552 0.1906 0.1978 0.3253 0.2150 0.3035 0.2931 0.2313 0.2496 0.2454 0.2454 0.2763 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.14878991 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.16881175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90026341 PAW double counting = 61832.90846445 -60212.18536590 entropy T*S EENTRO = 0.00186200 eigenvalues EBANDS = -2614.05192953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64775176 eV energy without entropy = -417.64961377 energy(sigma->0) = -417.64837243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4067 total energy-change (2. order) :-0.4533307E-04 (-0.1641427E-06) number of electron 674.0000013 magnetization -0.0011238 augmentation part 200.1683965 magnetization -0.0012183 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.148623 electrons x Angstroem Tr[quadrupol] -14397.718885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction 11.548612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27253E-03 rms(broyden)= 0.27163E-03 rms(prec ) = 0.34302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 11.3857 7.4267 4.0067 2.3801 2.3126 1.8849 1.8849 1.3829 0.8790 0.8790 1.1429 1.1429 0.9284 0.7833 0.7833 0.7410 0.7410 0.6515 0.6515 0.6026 0.0614 0.5458 0.5000 0.4179 0.3886 0.1683 0.1672 0.3684 0.3585 0.1887 0.1954 0.3230 0.3230 0.2146 0.2971 0.2911 0.2297 0.2495 0.2455 0.2455 0.2727 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.20015300 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.42473747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90082199 PAW double counting = 61832.95012253 -60212.22700384 entropy T*S EENTRO = 0.00186316 eigenvalues EBANDS = -2612.84799211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64779710 eV energy without entropy = -417.64966025 energy(sigma->0) = -417.64841815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.5644879E-04 (-0.1029548E-06) number of electron 674.0000013 magnetization -0.0009282 augmentation part 200.1684312 magnetization -0.0005660 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.148239 electrons x Angstroem Tr[quadrupol] -14397.703182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 11.076518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17285E-03 rms(broyden)= 0.17146E-03 rms(prec ) = 0.21245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 11.3621 7.8039 4.2433 2.8858 2.2493 1.9467 1.9467 1.4911 0.8823 0.8823 1.1718 1.1718 1.0332 0.7869 0.7869 0.8355 0.8355 0.6279 0.6279 0.6171 0.6171 0.0646 0.5162 0.4972 0.4076 0.3667 0.3667 0.3618 0.1684 0.1672 0.1889 0.1959 0.3227 0.3111 0.2084 0.2901 0.2882 0.2293 0.2713 0.2630 0.2485 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72806320 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.52652128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90082802 PAW double counting = 61832.91303695 -60212.18985321 entropy T*S EENTRO = 0.00186684 eigenvalues EBANDS = -2612.27424972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64785354 eV energy without entropy = -417.64972039 energy(sigma->0) = -417.64847583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3379 total energy-change (2. order) :-0.3303355E-04 (-0.7818141E-07) number of electron 674.0000013 magnetization -0.0002891 augmentation part 200.1684281 magnetization 0.0000448 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.147891 electrons x Angstroem Tr[quadrupol] -14397.709523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000640 eV added-field ion interaction 11.050493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15447E-03 rms(broyden)= 0.15291E-03 rms(prec ) = 0.18007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 11.3437 8.3839 4.2558 3.0776 2.2398 1.9589 1.9589 1.6551 0.8815 0.8815 1.2261 1.1396 1.1396 0.7847 0.7847 0.8438 0.8438 0.6506 0.6506 0.6152 0.6152 0.5602 0.0669 0.4732 0.4540 0.3880 0.3719 0.1683 0.1672 0.3575 0.1889 0.1958 0.2110 0.2110 0.3191 0.3160 0.3072 0.2897 0.2818 0.2696 0.2532 0.2454 0.2454 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70204063 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.62839662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90093502 PAW double counting = 61832.86818799 -60212.14475735 entropy T*S EENTRO = 0.00186303 eigenvalues EBANDS = -2612.14673493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64788658 eV energy without entropy = -417.64974961 energy(sigma->0) = -417.64850759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2795 total energy-change (2. order) :-0.1736225E-04 (-0.3078115E-07) number of electron 674.0000013 magnetization -0.0013357 augmentation part 200.1684170 magnetization -0.0011276 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.147717 electrons x Angstroem Tr[quadrupol] -14397.733897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction 11.478228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14029E-03 rms(broyden)= 0.13858E-03 rms(prec ) = 0.18707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 10.2083 5.9782 3.7172 3.3862 2.1698 2.1350 1.7145 1.7145 1.2112 1.2112 0.9924 0.8139 0.8139 0.9066 0.7108 0.7108 0.6452 0.6452 0.0470 0.5470 0.4540 0.4540 0.4117 0.4117 0.3990 0.1669 0.1669 0.1867 0.3542 0.3453 0.2077 0.3139 0.2268 0.3000 0.2787 0.2765 0.2688 0.2402 0.2489 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.12977693 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.65842110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90095947 PAW double counting = 61832.85030411 -60212.12681446 entropy T*S EENTRO = 0.00186633 eigenvalues EBANDS = -2612.54455087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64790394 eV energy without entropy = -417.64977026 energy(sigma->0) = -417.64852605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2950 total energy-change (2. order) :-0.8419833E-05 (-0.3112576E-07) number of electron 674.0000013 magnetization -0.0013357 augmentation part 200.1684170 magnetization -0.0011276 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.147674 electrons x Angstroem Tr[quadrupol] -14397.514683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction 7.068871 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.72042065 Ewald energy TEWEN = 349876.84834234 -Hartree energ DENC = -399724.71505054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90094439 PAW double counting = 61832.81632879 -60212.09285070 entropy T*S EENTRO = 0.00186483 eigenvalues EBANDS = -2608.07854544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64791236 eV energy without entropy = -417.64977719 energy(sigma->0) = -417.64853397 -------------------------------------------------------------------------------------------------------- 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 -73.9741 2 -73.9723 3 -73.9757 4 -73.9686 5 -73.9703 6 -73.9522 7 -73.9702 8 -73.9701 9 -73.9527 10 -73.9679 11 -73.9692 12 -73.9688 13 -73.9531 14 -73.9663 15 -73.9682 16 -73.9527 17 -74.4840 18 -74.4777 19 -74.4871 20 -74.4724 21 -74.4817 22 -74.4739 23 -74.4785 24 -74.4508 25 -74.4840 26 -74.4877 27 -74.4728 28 -74.4562 29 -74.4981 30 -74.4904 31 -74.4516 32 -74.4926 33 -74.4631 34 -74.4517 35 -74.4782 36 -74.4635 37 -74.4588 38 -74.4655 39 -74.4661 40 -74.4593 41 -74.4626 42 -74.4726 43 -74.4700 44 -74.4661 45 -74.4645 46 -74.4699 47 -74.4664 48 -74.4572 49 -74.0123 50 -73.9325 51 -74.2581 52 -73.9413 53 -73.9405 54 -73.9596 55 -73.9351 56 -73.9733 57 -73.9348 58 -73.9384 59 -73.9545 60 -73.9677 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65821 E6 (eV) : -19.8982 E8 (eV) : -17.7600 % 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 385498.24617384740.34167************ -213.62406 300.26785 156.05008 Hartree395652.74284395052.10242************ -88.73702 204.46606 183.36397 E(xc) -2990.95962 -2991.65262 -3010.53013 -0.50782 0.35500 -0.19296 Local ************************799161.84166 275.61332 -497.98152 -348.44287 n-local 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-.182E+01 -.133E-04 -.461E-04 -.163E-02 ----------------------------------------------------------------------------------------------- -.182E+02 0.511E+01 0.291E+02 0.881E-12 0.142E-12 -.196E-10 0.182E+02 -.511E+01 -.294E+02 -.622E-03 -.380E-03 0.380E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08008 6.39865 29.04621 -0.005236 0.005183 -0.118768 9.69461 8.79837 29.04565 -0.000560 -0.003475 -0.119258 8.30914 6.39874 29.04597 0.003824 0.005395 -0.119564 6.92283 8.79910 29.04401 -0.001964 0.003324 -0.142593 12.46610 3.99774 29.04804 -0.004544 -0.001790 -0.107258 11.07988 1.59760 29.04518 -0.011769 -0.001680 -0.140157 9.69474 3.99769 29.04469 -0.001213 -0.002724 -0.140469 2.76522 1.59782 29.04836 -0.005839 0.001630 -0.111572 15.23768 8.79971 29.04421 -0.001903 0.013017 -0.134848 13.85171 6.39876 29.04670 -0.003305 0.008015 -0.108960 12.46625 8.79874 29.04470 0.000706 0.003630 -0.136706 5.53689 6.39888 29.04586 0.000743 0.007312 -0.111053 8.30945 1.59701 29.04497 0.009829 -0.002702 -0.140317 6.92315 3.99761 29.04584 0.005086 0.000304 -0.110139 5.53709 1.59710 29.04762 0.003773 -0.002824 -0.110459 4.15075 3.99772 29.04738 -0.002686 0.001659 -0.123556 12.46617 7.19711 2.27282 -0.000907 -0.016122 0.077487 11.08142 4.79807 2.27283 0.011083 0.002089 0.071112 9.69502 7.19778 2.27462 0.002438 -0.005324 0.107055 13.85442 4.79613 2.27920 0.026437 -0.025034 0.152131 11.07989 9.59813 2.27293 -0.010653 -0.003815 0.074490 4.15106 2.39959 2.27980 -0.013760 0.023516 0.137189 8.31008 9.59890 2.27206 0.012230 0.001374 0.066002 12.47115 2.39964 2.27738 0.053436 0.025307 0.113179 8.30933 4.79800 2.27077 0.004740 0.006464 0.064839 6.92365 7.19848 2.27085 0.007804 -0.001104 0.070964 5.53541 4.79666 2.27508 -0.028819 -0.018558 0.122636 15.23796 7.19561 2.27221 -0.000281 -0.046139 0.089996 9.69601 2.39665 2.27244 0.015526 -0.013779 0.070934 13.85275 9.59929 2.27222 0.008469 0.005312 0.069522 6.92033 2.39827 2.27331 -0.038562 0.013520 0.084732 16.62447 9.60012 2.27083 0.004525 0.007759 0.060960 5.52733 3.19602 4.54095 -0.000122 -0.000348 0.034565 4.15343 5.58750 4.54486 0.002750 0.005845 0.043415 2.77939 3.20005 4.55948 -0.000635 0.001106 0.047778 12.46671 5.59387 4.52965 -0.000391 -0.000305 0.048310 6.92827 0.79428 4.52314 0.001135 0.005140 0.040376 11.08494 7.99370 4.52653 0.005464 0.006260 0.036692 4.15226 0.78882 4.52821 0.000248 0.003920 0.047825 13.85740 7.99554 4.52056 0.001489 0.002049 0.040519 9.69663 5.59007 4.52896 0.000015 -0.005626 0.035734 8.31520 3.18657 4.51506 -0.002835 0.000937 0.038648 6.92796 5.59835 4.51973 -0.001520 -0.002191 0.043921 11.08637 3.19026 4.52299 -0.003267 0.001039 0.045659 8.30920 7.99455 4.52639 -0.005670 0.003405 0.038870 1.38034 0.79581 4.52276 -0.001763 0.001827 0.039259 5.53574 7.99930 4.51653 -0.002394 -0.000656 0.041473 9.69771 0.79288 4.53181 0.000731 0.003301 0.035146 6.94686 3.98503 6.78036 0.002591 0.002545 -0.022372 5.54775 1.56497 6.82006 -0.003204 0.014059 -0.000757 4.14853 3.98291 6.88866 0.007784 -0.006188 -0.066517 8.31572 1.58308 6.83760 -0.001925 0.007491 -0.004295 5.55191 6.40885 6.81109 -0.005776 -0.016827 0.008177 15.24167 8.79060 6.83014 0.001458 0.005957 -0.015273 13.84372 6.40446 6.82300 0.005916 -0.007232 -0.004505 12.47135 8.78657 6.82851 -0.002169 0.002561 -0.015634 2.75994 1.56628 6.82538 0.004264 0.010823 -0.000698 12.44802 3.98927 6.82796 0.008202 -0.000798 -0.008291 11.08239 1.58563 6.83166 -0.007073 -0.000457 -0.010164 9.70205 3.98635 6.83143 -0.011355 0.005068 -0.004307 9.69836 8.78150 6.83012 -0.004791 0.000959 -0.016068 8.31758 6.39033 6.83881 -0.011504 -0.010847 0.012576 6.92666 8.78738 6.82676 0.000136 -0.002028 -0.017226 11.08019 6.38928 6.83243 -0.003293 0.000340 -0.016747 7.31156 3.40289 9.54218 0.029859 0.018417 -0.073490 7.28940 4.92860 9.21904 0.095445 0.102806 -0.202028 5.20229 4.17837 9.37733 -0.086185 -0.017047 -0.106016 3.84225 4.99379 9.31124 -0.016489 -0.054561 0.018372 6.81872 4.23123 9.73521 -0.274830 -0.069246 -0.912807 4.23050 4.11143 9.13658 -0.184027 0.029528 0.024032 8.53742 4.44804 11.74142 -0.653006 0.254982 0.355968 6.46481 5.70043 12.42589 0.123119 0.171480 -0.328084 7.08579 4.47386 11.96105 0.954967 -0.457232 1.290410 ----------------------------------------------------------------------------------- total drift: 0.000818 0.000610 0.002460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3061230920 eV energy without entropy= -455.3079879241 energy(sigma->0) = -455.30674470 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.204 7.795 8 0.376 0.216 7.203 7.795 9 0.376 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 0.215 7.203 7.795 17 0.366 0.275 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.841 24 0.366 0.274 7.202 7.842 25 0.367 0.276 7.198 7.840 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.276 7.197 7.839 31 0.366 0.275 7.202 7.842 32 0.367 0.276 7.197 7.839 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.835 35 0.366 0.274 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.378 0.224 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.237 7.169 7.760 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.613 0.349 2.111 66 1.143 0.626 0.345 2.114 67 1.138 0.712 0.336 2.186 68 1.166 0.621 0.348 2.134 69 0.148 0.643 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.155 0.623 0.000 0.777 72 0.155 0.623 0.000 0.778 73 0.525 0.690 0.110 1.324 -------------------------------------------------- tot 29.44 21.48 462.34 513.26 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): 6531.287 User time (sec): 5013.525 System time (sec): 1517.761 Elapsed time (sec): 6543.401 Maximum memory used (kb): 216724. Average memory used (kb): N/A Minor page faults: 461811 Major page faults: 5 Voluntary context switches: 3265