vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 22:48:14 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79 19 2.79 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.916 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 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 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79 20 2.79 11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.79 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79 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 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.79 10 2.79 21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.249 0.250 0.079- 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 0.249 0.999 0.078- 46 2.76 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.250 0.079- 44 2.75 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.79 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 31 2.77 26 2.77 27 2.77 7 2.78 14 2.79 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.79 4 2.79 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.77 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 34 2.78 12 2.78 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77 28 2.77 13 2.79 9 2.79 11 2.79 31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.79 13 2.79 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.79 9 2.79 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.78 40 2.78 47 2.78 53 2.78 28 2.78 55 2.80 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 17 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.583 0.082 0.156- 30 2.76 31 2.77 42 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 22 2.77 21 2.77 23 2.77 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.582 0.156- 18 2.76 43 2.77 25 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.333 0.832 0.156- 19 2.76 43 2.77 26 2.77 23 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 39 2.77 47 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.082 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.082 0.156- 47 2.76 42 2.76 32 2.77 40 2.77 44 2.77 46 2.77 30 2.77 29 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 65 2.78 50 2.79 53 2.80 51 2.80 50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80 33 2.80 51 0.165 0.415 0.237- 68 2.66 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81 35 2.81 33 2.84 34 2.84 52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80 39 2.80 58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.80 59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.491 0.357 0.326- 69 0.98 66 1.56 67 2.33 49 2.78 66 0.406 0.517 0.317- 69 0.99 65 1.56 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71 68 0.087 0.531 0.320- 70 0.98 67 1.58 51 2.66 69 0.401 0.441 0.333- 65 0.98 66 0.99 70 0.165 0.436 0.315- 68 0.98 67 1.00 71 0.545 0.459 0.404- 72 0.290 0.590 0.425- 73 0.414 0.460 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665602710 0.666073910 0.999839300 0.415711330 0.915968500 0.999797810 0.415702790 0.666095550 0.999819080 0.165634930 0.916101690 0.999718650 0.915688460 0.415999520 0.999970100 0.915629250 0.166073960 0.999811610 0.665736110 0.415980720 0.999768730 0.165666360 0.166098570 0.999999810 0.915548590 0.916149670 0.999723160 0.915584930 0.666055150 0.999869120 0.665664290 0.916014910 0.999765140 0.165608150 0.666094740 0.999802410 0.665787220 0.165937790 0.999793130 0.415720850 0.415955530 0.999800400 0.415688570 0.165954070 0.999940820 0.165633880 0.415967670 0.999953780 0.749101790 0.749177020 0.078371390 0.749164490 0.499324640 0.078384180 0.499141950 0.749253980 0.078438220 0.999378040 0.499129900 0.078672520 0.499036950 0.999236650 0.078387260 0.248978570 0.249583170 0.078752830 0.249190190 0.999382850 0.078339350 0.999498540 0.249627400 0.078632310 0.499140950 0.499274830 0.078241440 0.249091060 0.749385580 0.078238220 0.249000880 0.499199860 0.078422880 0.999147610 0.749070100 0.078289420 0.749252000 0.249269660 0.078359640 0.749026510 0.999414260 0.078341550 0.498741580 0.249400520 0.078384660 0.999016680 0.999593450 0.078253610 0.331544380 0.332595140 0.156518940 0.083003220 0.581806910 0.156561190 0.083551700 0.333032200 0.157322120 0.832585600 0.582232420 0.156146070 0.582879060 0.082435680 0.155928770 0.582980710 0.832215930 0.156016390 0.332837880 0.081851450 0.156140140 0.832894120 0.832525920 0.155767760 0.583010810 0.581827320 0.156059530 0.583484980 0.331551190 0.155570990 0.332795970 0.582849130 0.155645230 0.833386470 0.331903550 0.155920710 0.332518310 0.832444930 0.155943080 0.082554430 0.082679320 0.155933490 0.082094060 0.833040500 0.155550960 0.832856280 0.082352090 0.156154810 0.417933790 0.414888430 0.233352080 0.417958610 0.162909640 0.235035070 0.165386390 0.415041150 0.237394790 0.666934710 0.164616890 0.235526810 0.166176360 0.667577360 0.234414030 0.916264570 0.915450430 0.235256840 0.914302410 0.667000040 0.234989950 0.666566480 0.914972200 0.235251060 0.166680950 0.163084530 0.235331940 0.914352500 0.415294080 0.235368340 0.916389500 0.164927870 0.235384200 0.666942590 0.414956470 0.235261870 0.416763930 0.914478190 0.235323570 0.416849790 0.665529080 0.235441910 0.166508720 0.915111570 0.235146420 0.666024390 0.665248010 0.235394250 0.490713170 0.357118890 0.325717940 0.406387440 0.516784300 0.316517040 0.251812020 0.440044770 0.322318440 0.087448260 0.531004900 0.320008720 0.401129510 0.440911650 0.332574130 0.165428680 0.436169580 0.315323380 0.545341200 0.459238690 0.404240240 0.290266030 0.590352730 0.424575540 0.414107970 0.460418460 0.411570150 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66560271 0.66607391 0.99983930 0.41571133 0.91596850 0.99979781 0.41570279 0.66609555 0.99981908 0.16563493 0.91610169 0.99971865 0.91568846 0.41599952 0.99997010 0.91562925 0.16607396 0.99981161 0.66573611 0.41598072 0.99976873 0.16566636 0.16609857 0.99999981 0.91554859 0.91614967 0.99972316 0.91558493 0.66605515 0.99986912 0.66566429 0.91601491 0.99976514 0.16560815 0.66609474 0.99980241 0.66578722 0.16593779 0.99979313 0.41572085 0.41595553 0.99980040 0.41568857 0.16595407 0.99994082 0.16563388 0.41596767 0.99995378 0.74910179 0.74917702 0.07837139 0.74916449 0.49932464 0.07838418 0.49914195 0.74925398 0.07843822 0.99937804 0.49912990 0.07867252 0.49903695 0.99923665 0.07838726 0.24897857 0.24958317 0.07875283 0.24919019 0.99938285 0.07833935 0.99949854 0.24962740 0.07863231 0.49914095 0.49927483 0.07824144 0.24909106 0.74938558 0.07823822 0.24900088 0.49919986 0.07842288 0.99914761 0.74907010 0.07828942 0.74925200 0.24926966 0.07835964 0.74902651 0.99941426 0.07834155 0.49874158 0.24940052 0.07838466 0.99901668 0.99959345 0.07825361 0.33154438 0.33259514 0.15651894 0.08300322 0.58180691 0.15656119 0.08355170 0.33303220 0.15732212 0.83258560 0.58223242 0.15614607 0.58287906 0.08243568 0.15592877 0.58298071 0.83221593 0.15601639 0.33283788 0.08185145 0.15614014 0.83289412 0.83252592 0.15576776 0.58301081 0.58182732 0.15605953 0.58348498 0.33155119 0.15557099 0.33279597 0.58284913 0.15564523 0.83338647 0.33190355 0.15592071 0.33251831 0.83244493 0.15594308 0.08255443 0.08267932 0.15593349 0.08209406 0.83304050 0.15555096 0.83285628 0.08235209 0.15615481 0.41793379 0.41488843 0.23335208 0.41795861 0.16290964 0.23503507 0.16538639 0.41504115 0.23739479 0.66693471 0.16461689 0.23552681 0.16617636 0.66757736 0.23441403 0.91626457 0.91545043 0.23525684 0.91430241 0.66700004 0.23498995 0.66656648 0.91497220 0.23525106 0.16668095 0.16308453 0.23533194 0.91435250 0.41529408 0.23536834 0.91638950 0.16492787 0.23538420 0.66694259 0.41495647 0.23526187 0.41676393 0.91447819 0.23532357 0.41684979 0.66552908 0.23544191 0.16650872 0.91511157 0.23514642 0.66602439 0.66524801 0.23539425 0.49071317 0.35711889 0.32571794 0.40638744 0.51678430 0.31651704 0.25181202 0.44004477 0.32231844 0.08744826 0.53100490 0.32000872 0.40112951 0.44091165 0.33257413 0.16542868 0.43616958 0.31532338 0.54534120 0.45923869 0.40424024 0.29026603 0.59035273 0.42457554 0.41410797 0.46041846 0.41157015 position of ions in cartesian coordinates (Angst): 11.07181796 6.39533327 29.04774152 9.68657538 8.79470542 29.04653613 8.30132252 6.39554105 29.04715408 6.91474171 8.79598424 29.04423634 12.45821877 3.99423477 29.05154157 11.07211250 1.59456527 29.04693706 9.68691788 3.99405426 29.04569129 2.75748545 1.59480156 29.05240472 15.22922535 8.79644493 29.04436737 13.84324181 6.39515315 29.04860786 12.45803610 8.79515102 29.04558699 5.52854380 6.39553327 29.04666977 8.30138407 1.59325783 29.04640017 6.91488408 3.99381240 29.04661138 5.52865563 1.59341414 29.05069092 4.14226218 3.99392896 29.05106744 12.45824182 7.19325085 2.27687777 11.07389282 4.79428399 2.27724935 9.68738873 7.19398979 2.27881935 13.84690587 4.79241419 2.28562633 11.07199101 9.59420764 2.27733884 4.14395228 2.39638203 2.28795952 8.30277545 9.59561138 2.27594693 12.46513723 2.39680671 2.28445813 8.30163075 4.79380574 2.27310241 6.91582906 7.19525335 2.27300886 5.52793724 4.79308591 2.27837368 15.22988209 7.19222426 2.27449635 9.68869578 2.39337186 2.27653641 13.84458480 9.59591297 2.27601085 6.91203725 2.39462831 2.27726330 16.61719412 9.59763347 2.27345598 5.51952384 3.19342453 4.54725246 4.14546585 5.58624056 4.54847992 2.77247665 3.19762098 4.57058677 12.45836944 5.59032611 4.53641968 6.91929984 0.79150923 4.53010659 11.07679608 7.99055202 4.53265217 4.14387966 0.78589972 4.53624740 13.84927945 7.99352840 4.52542887 9.68911308 5.58643652 4.53390549 8.30697697 3.18340101 4.51971222 6.92067055 5.59624747 4.52186907 11.07956306 3.18678421 4.52987243 8.30121398 7.99275077 4.53052233 1.37360137 0.79384855 4.53024372 5.52808690 7.99846916 4.51913030 9.69030888 0.79070664 4.53667360 6.93350331 3.98356660 6.77944036 5.53694669 1.56418293 6.82833527 4.13438217 3.98503295 6.89689083 8.30678384 1.58057516 6.84262151 5.54306232 6.40976870 6.81029257 15.23328715 8.78973115 6.83477823 13.83426058 6.40422554 6.82702443 12.46225838 8.78513940 6.83461030 2.75202593 1.56586214 6.83696006 12.43949655 3.98746146 6.83801757 11.07418802 1.58356104 6.83847834 9.69461612 3.98421989 6.83492436 9.68998400 8.78039615 6.83671689 8.31089900 6.39010207 6.84015496 6.91894065 8.78647757 6.83157026 11.07191474 6.38740336 6.83877032 7.42015846 3.42889023 9.46289122 7.37034474 4.96192356 9.19558289 5.23118079 4.22510613 9.36412755 3.91312916 5.09846318 9.29702461 6.89145436 4.23342951 9.66208006 4.25197543 4.18789835 9.16090419 8.59190995 4.40939726 11.74415329 6.49074120 5.66829356 12.33494277 7.14348027 4.42072487 11.95710484 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4729 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217168E+04 (-0.2538315E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.863718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114382 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400449.24557602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76978826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00230168 eigenvalues EBANDS = 2459.99262248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.16766628 eV energy without entropy = 4217.16996796 energy(sigma->0) = 4217.16843351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323338E+04 (-0.3925562E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.863718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114382 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400449.24557602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76978826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00441227 eigenvalues EBANDS = -1863.35187780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.17012005 eV energy without entropy = -106.17453232 energy(sigma->0) = -106.17159080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3207422E+03 (-0.3002386E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.863718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114382 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400449.24557602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76978826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01468589 eigenvalues EBANDS = -2184.10433959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.91230822 eV energy without entropy = -426.92699411 energy(sigma->0) = -426.91720352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8513390E+01 (-0.8405479E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.863718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114382 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400449.24557602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76978826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01496131 eigenvalues EBANDS = -2192.61800464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.42569785 eV energy without entropy = -435.44065916 energy(sigma->0) = -435.43068495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2925692E+00 (-0.2918642E+00) number of electron 674.0000008 magnetization 69.8799243 augmentation part 188.3539371 magnetization 53.6158972 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14399.863718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99815E+01 rms(broyden)= 0.99811E+01 rms(prec ) = 0.10056E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114382 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400449.24557602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76978826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01498197 eigenvalues EBANDS = -2192.91059451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71826705 eV energy without entropy = -435.73324903 energy(sigma->0) = -435.72326104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4626066E+02 (-0.1074590E+02) number of electron 674.0000009 magnetization 67.2588084 augmentation part 199.6820575 magnetization 50.7767927 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.885937 electrons x Angstroem Tr[quadrupol] -14386.982686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022962 eV added-field ion interaction 44.961250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73661E+01 rms(broyden)= 0.73653E+01 rms(prec ) = 0.79290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.59048297 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399589.90634692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.60339748 PAW double counting = 52095.10273282 -50387.16595629 entropy T*S EENTRO = 0.01476499 eigenvalues EBANDS = -2965.85674805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.45760729 eV energy without entropy = -389.47237228 energy(sigma->0) = -389.46252895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4343539E+03 (-0.4528448E+02) number of electron 674.0000009 magnetization 65.7726058 augmentation part 180.8922253 magnetization 46.0733779 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.930132 electrons x Angstroem Tr[quadrupol] -14389.304483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.405015 eV added-field ion interaction -496.441591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14992E+02 rms(broyden)= 0.14991E+02 rms(prec ) = 0.20329E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5844 1.0212 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 855.80558880 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400512.33472278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.57185909 PAW double counting = 55809.92371440 -54132.74472863 entropy T*S EENTRO = -0.00152851 eigenvalues EBANDS = -1895.19179801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.81154993 eV energy without entropy = -823.81002141 energy(sigma->0) = -823.81104042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.3286138E+03 (-0.1178969E+02) number of electron 674.0000008 magnetization 62.7732155 augmentation part 195.5701411 magnetization 50.8066651 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.176922 electrons x Angstroem Tr[quadrupol] -14404.648114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.138638 eV added-field ion interaction 116.973766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90163E+01 rms(broyden)= 0.90160E+01 rms(prec ) = 0.10191E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.3893 0.3391 0.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.48732296 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400223.26357726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.02705544 PAW double counting = 57688.19072069 -56034.98266436 entropy T*S EENTRO = -0.00940101 eigenvalues EBANDS = -2445.80727014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.19774798 eV energy without entropy = -495.18834697 energy(sigma->0) = -495.19461431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.8672732E+02 (-0.6955532E+01) number of electron 674.0000009 magnetization 60.1713934 augmentation part 200.6289276 magnetization 48.6132633 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.154462 electrons x Angstroem Tr[quadrupol] -14378.951866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction -6.917247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54971E+01 rms(broyden)= 0.54969E+01 rms(prec ) = 0.72300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.7461 0.6121 0.3733 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73425003 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399539.49129882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44365305 PAW double counting = 60639.75796774 -59018.84061633 entropy T*S EENTRO = -0.02205393 eigenvalues EBANDS = -2892.21239600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47042855 eV energy without entropy = -408.44837463 energy(sigma->0) = -408.46307724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.1776159E+02 (-0.3982784E+01) number of electron 674.0000009 magnetization 58.5468574 augmentation part 200.2715905 magnetization 43.5604934 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.086240 electrons x Angstroem Tr[quadrupol] -14402.636862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.127329 eV added-field ion interaction -80.978438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42832E+01 rms(broyden)= 0.42830E+01 rms(prec ) = 0.59841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6871 1.8972 0.5249 0.5249 0.3662 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.54642837 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400119.01981930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98377618 PAW double counting = 61387.24089892 -59761.46561951 entropy T*S EENTRO = -0.00099101 eigenvalues EBANDS = -2228.15357670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.70883733 eV energy without entropy = -390.70784632 energy(sigma->0) = -390.70850699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.9404293E+01 (-0.2039283E+01) number of electron 674.0000009 magnetization 56.8280360 augmentation part 200.1225144 magnetization 40.2106303 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.696883 electrons x Angstroem Tr[quadrupol] -14415.390801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014208 eV added-field ion interaction -22.891418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39353E+01 rms(broyden)= 0.39348E+01 rms(prec ) = 0.49349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.1619 0.6291 0.4383 0.4383 0.1232 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.74656925 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400345.24884060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.77093832 PAW double counting = 61873.99849315 -60249.82472655 entropy T*S EENTRO = -0.01602398 eigenvalues EBANDS = -2050.89102013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30454482 eV energy without entropy = -381.28852085 energy(sigma->0) = -381.29920350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10011 total energy-change (2. order) : 0.5193049E+01 (-0.6808135E+00) number of electron 674.0000009 magnetization 55.8126323 augmentation part 200.5506477 magnetization 40.2024472 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.124860 electrons x Angstroem Tr[quadrupol] -14407.208849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction 4.473971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26554E+01 rms(broyden)= 0.26550E+01 rms(prec ) = 0.33110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6499 2.0645 0.6241 0.6241 0.4304 0.4304 0.1228 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.12571016 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400168.71969489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94685819 PAW double counting = 62580.65308060 -60964.87227589 entropy T*S EENTRO = -0.00415221 eigenvalues EBANDS = -2238.40108768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.11149601 eV energy without entropy = -376.10734380 energy(sigma->0) = -376.11011194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.1657896E+01 (-0.3019465E+00) number of electron 674.0000009 magnetization 55.1019847 augmentation part 200.9387952 magnetization 39.1469438 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.455340 electrons x Angstroem Tr[quadrupol] -14400.737252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006066 eV added-field ion interaction 14.957132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21405E+01 rms(broyden)= 0.21405E+01 rms(prec ) = 0.27077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 2.0680 0.6184 0.6184 0.4548 0.4548 0.1229 0.3112 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.60326098 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400022.66514724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99574830 PAW double counting = 62276.42530203 -60658.32916356 entropy T*S EENTRO = -0.00351853 eigenvalues EBANDS = -2395.64014773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.45360003 eV energy without entropy = -374.45008151 energy(sigma->0) = -374.45242719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.1061463E+00 (-0.1255934E+00) number of electron 674.0000009 magnetization 53.4418044 augmentation part 201.0012489 magnetization 37.6523971 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.571705 electrons x Angstroem Tr[quadrupol] -14396.931178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009562 eV added-field ion interaction 22.191010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13389E+01 rms(broyden)= 0.13388E+01 rms(prec ) = 0.15244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 2.1163 0.8251 0.8251 0.5321 0.4194 0.4194 0.1228 0.2538 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.83364337 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399940.91077409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86004268 PAW double counting = 62256.16903720 -60638.01030692 entropy T*S EENTRO = -0.01268178 eigenvalues EBANDS = -2482.43647986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.34745369 eV energy without entropy = -374.33477190 energy(sigma->0) = -374.34322643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.5175232E+01 (-0.1338929E+00) number of electron 674.0000009 magnetization 50.9850917 augmentation part 201.1277497 magnetization 35.3850570 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.728135 electrons x Angstroem Tr[quadrupol] -14390.527496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015510 eV added-field ion interaction 26.090469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14193E+01 rms(broyden)= 0.14192E+01 rms(prec ) = 0.16592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6432 2.0423 0.9145 0.9145 0.6165 0.6165 0.3759 0.3759 0.1228 0.2474 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.72715316 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399829.39860487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92218478 PAW double counting = 62382.57991989 -60765.77281586 entropy T*S EENTRO = -0.01158562 eigenvalues EBANDS = -2597.72900288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52268570 eV energy without entropy = -379.51110008 energy(sigma->0) = -379.51882382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.5057568E+01 (-0.1572636E+00) number of electron 674.0000009 magnetization 48.7128825 augmentation part 200.7033727 magnetization 33.4473848 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.773110 electrons x Angstroem Tr[quadrupol] -14390.661168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017486 eV added-field ion interaction 27.701982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12955E+01 rms(broyden)= 0.12955E+01 rms(prec ) = 0.15486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6638 1.5832 1.5832 0.9139 0.7621 0.7621 0.3888 0.3888 0.1228 0.3470 0.2551 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.33669100 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399861.08986819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08309837 PAW double counting = 62339.01835705 -60719.91541571 entropy T*S EENTRO = -0.01731926 eigenvalues EBANDS = -2572.15586302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.58025403 eV energy without entropy = -384.56293477 energy(sigma->0) = -384.57448095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.4052281E+01 (-0.1536823E+00) number of electron 674.0000009 magnetization 46.6541672 augmentation part 200.2921241 magnetization 31.6614789 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.714285 electrons x Angstroem Tr[quadrupol] -14392.711803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014926 eV added-field ion interaction 25.594194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85028E+00 rms(broyden)= 0.85025E+00 rms(prec ) = 0.91491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 1.8904 1.8904 0.8339 0.7041 0.7041 0.6105 0.3711 0.3711 0.1228 0.2548 0.2281 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.23146340 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399919.77077482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.22707971 PAW double counting = 62211.94258575 -60590.14470507 entropy T*S EENTRO = -0.00300273 eigenvalues EBANDS = -2515.27524731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.63253536 eV energy without entropy = -388.62953263 energy(sigma->0) = -388.63153445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) :-0.3068903E+01 (-0.6196577E-01) number of electron 674.0000009 magnetization 44.4480766 augmentation part 200.2742545 magnetization 29.9326942 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.860273 electrons x Angstroem Tr[quadrupol] -14392.863167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021651 eV added-field ion interaction 51.358989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61559E+00 rms(broyden)= 0.61557E+00 rms(prec ) = 0.64126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.9870 1.9870 0.9034 0.6705 0.6705 0.7124 0.4009 0.4009 0.3993 0.1228 0.2537 0.2407 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.98953286 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399909.12993246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00084286 PAW double counting = 62192.84846993 -60571.00099100 entropy T*S EENTRO = -0.00823728 eigenvalues EBANDS = -2552.56118881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.70143819 eV energy without entropy = -391.69320091 energy(sigma->0) = -391.69869243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.3051389E+01 (-0.5985763E-01) number of electron 674.0000009 magnetization 41.4312166 augmentation part 200.3949357 magnetization 27.7707768 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.988259 electrons x Angstroem Tr[quadrupol] -14391.178692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028572 eV added-field ion interaction 64.896987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69401E+00 rms(broyden)= 0.69401E+00 rms(prec ) = 0.78351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 2.1196 2.1196 0.9228 0.9228 0.7398 0.7398 0.5445 0.3872 0.3872 0.1228 0.2952 0.2561 0.2340 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.52060957 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399863.26375414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.82413618 PAW double counting = 62178.20756469 -60557.02813745 entropy T*S EENTRO = -0.01093486 eigenvalues EBANDS = -2612.16237707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.75282737 eV energy without entropy = -394.74189250 energy(sigma->0) = -394.74918241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.3134894E+01 (-0.9283414E-01) number of electron 674.0000009 magnetization 38.8248461 augmentation part 200.5118554 magnetization 26.3659500 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.090744 electrons x Angstroem Tr[quadrupol] -14389.575033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034805 eV added-field ion interaction 71.626968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84988E+00 rms(broyden)= 0.84988E+00 rms(prec ) = 0.10058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.2226 2.2226 1.0216 1.0216 0.7493 0.7493 0.4923 0.3760 0.3760 0.1228 0.3638 0.3010 0.2461 0.2223 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.24435817 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399823.26715503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.88372145 PAW double counting = 62113.88009395 -60492.89867391 entropy T*S EENTRO = -0.00924250 eigenvalues EBANDS = -2659.88088966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.88772182 eV energy without entropy = -397.87847932 energy(sigma->0) = -397.88464099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.2013946E+01 (-0.6244161E-01) number of electron 674.0000009 magnetization 35.1028973 augmentation part 200.5061542 magnetization 23.5250191 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.105295 electrons x Angstroem Tr[quadrupol] -14388.507769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035740 eV added-field ion interaction 56.093680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88166E+00 rms(broyden)= 0.88166E+00 rms(prec ) = 0.10691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7659 2.6409 2.3495 1.2617 1.2617 0.6792 0.6792 0.6317 0.6317 0.3835 0.3835 0.1228 0.3464 0.2472 0.2416 0.1908 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.71013503 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399810.96830964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.71832553 PAW double counting = 62055.18669895 -60434.05414119 entropy T*S EENTRO = -0.01078982 eigenvalues EBANDS = -2657.64365247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.90166788 eV energy without entropy = -399.89087806 energy(sigma->0) = -399.89807127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12074 total energy-change (2. order) :-0.3124592E+01 (-0.1080658E+00) number of electron 674.0000009 magnetization 28.9218239 augmentation part 200.3393003 magnetization 18.7379576 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.039323 electrons x Angstroem Tr[quadrupol] -14389.565734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031601 eV added-field ion interaction 55.846513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83157E+00 rms(broyden)= 0.83157E+00 rms(prec ) = 0.10163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8613 4.1730 2.3171 1.4479 1.4479 0.6891 0.6891 0.6865 0.6865 0.3851 0.3851 0.4340 0.1228 0.3032 0.2532 0.2339 0.1912 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.46710687 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399830.80384038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.56230643 PAW double counting = 61980.10132569 -60358.43462934 entropy T*S EENTRO = -0.02125408 eigenvalues EBANDS = -2639.05734083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.02625993 eV energy without entropy = -403.00500585 energy(sigma->0) = -403.01917524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13082 total energy-change (2. order) :-0.4595076E+01 (-0.2178610E+00) number of electron 674.0000009 magnetization 26.8048190 augmentation part 200.0720014 magnetization 19.5729747 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.795588 electrons x Angstroem Tr[quadrupol] -14391.824543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018517 eV added-field ion interaction 40.376065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85774E+00 rms(broyden)= 0.85773E+00 rms(prec ) = 0.10520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 4.4274 2.3738 1.4786 1.4786 0.6916 0.6916 0.6855 0.6855 0.3847 0.3847 0.4397 0.1228 0.3038 0.2538 0.2331 0.1913 0.1968 0.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.00974300 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399876.92137641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19243357 PAW double counting = 61859.42783347 -60237.00210809 entropy T*S EENTRO = -0.02929351 eigenvalues EBANDS = -2579.45863415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62133641 eV energy without entropy = -407.59204290 energy(sigma->0) = -407.61157190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.8918878E+00 (-0.2455307E-01) number of electron 674.0000009 magnetization 26.5630134 augmentation part 200.0041562 magnetization 20.2851423 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.685613 electrons x Angstroem Tr[quadrupol] -14392.823249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013752 eV added-field ion interaction 32.749230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79468E+00 rms(broyden)= 0.79467E+00 rms(prec ) = 0.97384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 4.3851 2.3700 1.4732 1.4732 0.6920 0.6920 0.6870 0.6870 0.4477 0.3843 0.3843 0.1228 0.3062 0.2541 0.2328 0.1914 0.1997 0.1757 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.38767352 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399893.94707608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49806201 PAW double counting = 61808.76515657 -60186.09128547 entropy T*S EENTRO = -0.02146455 eigenvalues EBANDS = -2555.26435592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.51322419 eV energy without entropy = -408.49175964 energy(sigma->0) = -408.50606934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.3632008E-01 (-0.2383451E-02) number of electron 674.0000009 magnetization 26.1254177 augmentation part 200.0022364 magnetization 19.9609368 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.666678 electrons x Angstroem Tr[quadrupol] -14392.830921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013003 eV added-field ion interaction 29.855654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79221E+00 rms(broyden)= 0.79221E+00 rms(prec ) = 0.97199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7647 4.3871 2.3700 1.4734 1.4734 0.6920 0.6920 0.6869 0.6869 0.4474 0.3843 0.3843 0.3062 0.1228 0.2541 0.2328 0.1914 0.1997 0.1761 0.1035 0.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.49484672 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399895.64975395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.48475090 PAW double counting = 61804.05772111 -60181.37717824 entropy T*S EENTRO = -0.02062008 eigenvalues EBANDS = -2550.69937644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54954427 eV energy without entropy = -408.52892418 energy(sigma->0) = -408.54267090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.9064950E-01 (-0.1366377E-02) number of electron 674.0000009 magnetization 25.4516689 augmentation part 199.9935108 magnetization 19.4815174 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.736316 electrons x Angstroem Tr[quadrupol] -14394.270829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015861 eV added-field ion interaction 59.336786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72313E+00 rms(broyden)= 0.72313E+00 rms(prec ) = 0.86066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 4.3907 2.3626 1.4713 1.4713 0.6917 0.6917 0.6896 0.6896 0.3815 0.3815 0.4471 0.3840 0.3840 0.3085 0.1228 0.2543 0.2318 0.2070 0.1923 0.1860 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.97311988 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399898.69278876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.32563433 PAW double counting = 61797.17366090 -60174.49465141 entropy T*S EENTRO = -0.02126411 eigenvalues EBANDS = -2577.06397031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.64019377 eV energy without entropy = -408.61892966 energy(sigma->0) = -408.63310573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.5891761E+00 (-0.1640516E-02) number of electron 674.0000009 magnetization 26.7666761 augmentation part 199.9973760 magnetization 21.1514843 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.734019 electrons x Angstroem Tr[quadrupol] -14395.004145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015762 eV added-field ion interaction 72.291867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77147E+00 rms(broyden)= 0.77147E+00 rms(prec ) = 0.93087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 4.3554 2.3251 1.4619 1.4615 1.4615 0.6883 0.6883 0.6938 0.6938 0.4695 0.4695 0.3853 0.3853 0.4260 0.1228 0.3126 0.2538 0.2373 0.2373 0.1908 0.1952 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.92830012 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399897.73935323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81100428 PAW double counting = 61788.60758817 -60165.97939606 entropy T*S EENTRO = -0.01711423 eigenvalues EBANDS = -2591.00046467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22936990 eV energy without entropy = -409.21225567 energy(sigma->0) = -409.22366516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) : 0.8657752E+00 (-0.3827061E-02) number of electron 674.0000009 magnetization 28.3295301 augmentation part 200.0063483 magnetization 21.9881895 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.766363 electrons x Angstroem Tr[quadrupol] -14393.945469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017182 eV added-field ion interaction 54.898606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67373E+00 rms(broyden)= 0.67373E+00 rms(prec ) = 0.77939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 4.3135 2.2978 2.3133 1.4453 1.4453 0.6783 0.6783 0.7016 0.7016 0.5896 0.5896 0.4355 0.3833 0.3833 0.1228 0.3054 0.2642 0.2642 0.2547 0.2332 0.1911 0.1957 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.53361917 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399897.87256893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51760737 PAW double counting = 61809.13483504 -60186.53947616 entropy T*S EENTRO = -0.02497271 eigenvalues EBANDS = -2573.27270423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36359473 eV energy without entropy = -408.33862202 energy(sigma->0) = -408.35527049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12376 total energy-change (2. order) : 0.2365299E+00 (-0.5334372E-02) number of electron 674.0000009 magnetization 30.9911690 augmentation part 200.0340131 magnetization 23.7416181 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.811775 electrons x Angstroem Tr[quadrupol] -14392.689462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019278 eV added-field ion interaction 46.041558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65137E+00 rms(broyden)= 0.65137E+00 rms(prec ) = 0.75264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 4.6009 4.3327 2.3213 1.4135 1.4135 0.8373 0.8373 0.7120 0.7120 0.6989 0.6989 0.4773 0.3789 0.3789 0.3545 0.3545 0.1228 0.2923 0.2528 0.2336 0.2273 0.1910 0.1953 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.67447493 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399888.95597090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.71438551 PAW double counting = 61824.54512724 -60201.98262252 entropy T*S EENTRO = -0.02620866 eigenvalues EBANDS = -2573.25631613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12706481 eV energy without entropy = -408.10085615 energy(sigma->0) = -408.11832859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14387 total energy-change (2. order) : 0.4129024E+00 (-0.1038914E-01) number of electron 674.0000009 magnetization 37.1364955 augmentation part 200.0875553 magnetization 28.3290525 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.888113 electrons x Angstroem Tr[quadrupol] -14391.068032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023075 eV added-field ion interaction 45.071665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70114E+00 rms(broyden)= 0.70113E+00 rms(prec ) = 0.82454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 7.8727 5.3463 2.3461 1.3967 1.3967 1.0213 1.0213 0.7069 0.7069 0.6601 0.6601 0.3813 0.3813 0.4790 0.4385 0.4385 0.1228 0.3023 0.2514 0.2514 0.2343 0.1909 0.1957 0.1811 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.70078518 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399868.40616340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37528440 PAW double counting = 61832.43428439 -60209.91119143 entropy T*S EENTRO = -0.01746599 eigenvalues EBANDS = -2593.04976131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71416244 eV energy without entropy = -407.69669644 energy(sigma->0) = -407.70834044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16424 total energy-change (2. order) : 0.8129207E+00 (-0.4923559E-01) number of electron 674.0000009 magnetization 33.0272826 augmentation part 200.0722542 magnetization 22.5558770 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.056367 electrons x Angstroem Tr[quadrupol] -14388.812915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032646 eV added-field ion interaction 50.458779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81958E+00 rms(broyden)= 0.81956E+00 rms(prec ) = 0.86019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 5.9227 4.8167 2.2912 1.3712 1.3712 0.9976 0.9976 0.7091 0.7091 0.6711 0.6711 0.4210 0.5720 0.3811 0.3811 0.4018 0.4018 0.1228 0.3019 0.2518 0.2518 0.2344 0.1957 0.1910 0.1656 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.07832843 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399844.27916740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01198513 PAW double counting = 61850.89062665 -60228.47420754 entropy T*S EENTRO = -0.00196261 eigenvalues EBANDS = -2623.28691013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90124175 eV energy without entropy = -406.89927914 energy(sigma->0) = -406.90058755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13566 total energy-change (2. order) :-0.2066929E+01 (-0.1236043E-01) number of electron 674.0000009 magnetization 24.5408281 augmentation part 200.0817162 magnetization 14.8297873 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.887590 electrons x Angstroem Tr[quadrupol] -14390.231054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023047 eV added-field ion interaction 39.748687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71683E+00 rms(broyden)= 0.71683E+00 rms(prec ) = 0.79911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 7.9433 2.8887 2.1921 1.2893 1.4071 1.4071 1.0249 1.0249 0.7031 0.7031 0.6415 0.6415 0.6137 0.5530 0.3815 0.3815 0.3693 0.3693 0.1228 0.3009 0.2510 0.2510 0.2345 0.1910 0.1956 0.1660 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.37783438 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399862.70204401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.79196398 PAW double counting = 61813.52526597 -60191.05640692 entropy T*S EENTRO = -0.01125607 eigenvalues EBANDS = -2594.05359338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96817034 eV energy without entropy = -408.95691427 energy(sigma->0) = -408.96441832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16799 total energy-change (2. order) :-0.2754210E+01 (-0.1103975E+00) number of electron 674.0000009 magnetization 19.9282232 augmentation part 200.0193081 magnetization 13.1600961 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.595835 electrons x Angstroem Tr[quadrupol] -14396.547453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010386 eV added-field ion interaction 48.015959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55148E+00 rms(broyden)= 0.55146E+00 rms(prec ) = 0.56720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 9.6226 2.2589 2.2589 2.0464 1.4676 1.4676 1.1446 1.1446 0.7021 0.7021 0.6895 0.6895 0.6196 0.6196 0.3811 0.3811 0.3737 0.3737 0.1228 0.2954 0.2833 0.2514 0.2514 0.2339 0.1910 0.1957 0.1659 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.65776837 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399931.77367147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00047032 PAW double counting = 61747.77928106 -60125.38220044 entropy T*S EENTRO = -0.02642367 eigenvalues EBANDS = -2533.13767011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72238024 eV energy without entropy = -411.69595657 energy(sigma->0) = -411.71357235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15872 total energy-change (2. order) :-0.1715268E+01 (-0.3332056E-01) number of electron 674.0000009 magnetization 15.0526189 augmentation part 199.9348132 magnetization 10.2780800 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.184762 electrons x Angstroem Tr[quadrupol] -14399.609374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 7.722878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59464E+00 rms(broyden)= 0.59463E+00 rms(prec ) = 0.60760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 11.3193 2.2993 2.2993 1.9942 1.5581 1.5581 1.1700 1.1700 0.7028 0.7028 0.7030 0.7030 0.6064 0.6064 0.3804 0.3804 0.3770 0.3770 0.3566 0.1228 0.3046 0.2501 0.2501 0.2333 0.2242 0.1956 0.1910 0.1659 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.37407386 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399989.46064417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31906220 PAW double counting = 61757.16469079 -60135.02099706 entropy T*S EENTRO = -0.02840917 eigenvalues EBANDS = -2434.94549049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43764832 eV energy without entropy = -413.40923916 energy(sigma->0) = -413.42817860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15351 total energy-change (2. order) :-0.1113253E+01 (-0.1997542E-01) number of electron 674.0000009 magnetization 9.2788118 augmentation part 199.8921113 magnetization 6.5422695 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.036758 electrons x Angstroem Tr[quadrupol] -14403.472492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.633200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60123E+00 rms(broyden)= 0.60122E+00 rms(prec ) = 0.63590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 13.5580 2.2086 2.2086 1.9813 1.6430 1.6430 1.1661 1.1661 0.7074 0.7074 0.7161 0.7161 0.5717 0.5717 0.4603 0.4603 0.3825 0.3825 0.3680 0.1228 0.3081 0.2807 0.2511 0.2511 0.2345 0.1956 0.1910 0.1659 0.1810 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01895567 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400036.24788011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17224604 PAW double counting = 61734.63205615 -60112.48860826 entropy T*S EENTRO = -0.00508999 eigenvalues EBANDS = -2377.79264668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55090147 eV energy without entropy = -414.54581148 energy(sigma->0) = -414.54920480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15071 total energy-change (2. order) :-0.9387819E+00 (-0.1956874E-01) number of electron 674.0000009 magnetization 7.3740186 augmentation part 199.8901497 magnetization 5.8592743 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.287669 electrons x Angstroem Tr[quadrupol] -14406.940953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002421 eV added-field ion interaction -23.182112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52106E+00 rms(broyden)= 0.52105E+00 rms(prec ) = 0.62411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 14.0823 2.1852 2.1852 1.9557 1.6843 1.6843 1.1394 1.1394 0.7104 0.7104 0.7042 0.7042 0.5752 0.5752 0.4639 0.4639 0.3820 0.3820 0.1228 0.3438 0.3183 0.2778 0.2691 0.2461 0.2461 0.2318 0.1957 0.1909 0.1659 0.1792 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.46766177 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400082.22139520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28276768 PAW double counting = 61691.56387489 -60069.33364645 entropy T*S EENTRO = 0.01389032 eigenvalues EBANDS = -2311.42290206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48968334 eV energy without entropy = -415.50357366 energy(sigma->0) = -415.49431344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.7085010E-01 (-0.1942866E-02) number of electron 674.0000009 magnetization 6.0255387 augmentation part 199.8936469 magnetization 4.8159002 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.366058 electrons x Angstroem Tr[quadrupol] -14407.798845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003920 eV added-field ion interaction -30.591355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47129E+00 rms(broyden)= 0.47129E+00 rms(prec ) = 0.58316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 14.9601 2.1468 2.1468 1.8421 1.7672 1.7672 1.0995 1.0995 0.6910 0.6910 0.7027 0.7027 0.7046 0.7046 0.5817 0.5817 0.3809 0.3809 0.4051 0.4051 0.3727 0.1228 0.3033 0.2659 0.2509 0.2509 0.2343 0.1956 0.1910 0.1803 0.1660 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.05691985 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400092.85978032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17940050 PAW double counting = 61687.37338829 -60065.19442112 entropy T*S EENTRO = 0.01238020 eigenvalues EBANDS = -2293.28848654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56053344 eV energy without entropy = -415.57291363 energy(sigma->0) = -415.56466017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.1063539E+00 (-0.1708506E-02) number of electron 674.0000009 magnetization 2.9055432 augmentation part 199.9195095 magnetization 1.9067095 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.414815 electrons x Angstroem Tr[quadrupol] -14407.962840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005034 eV added-field ion interaction -35.903633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38819E+00 rms(broyden)= 0.38819E+00 rms(prec ) = 0.47773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 18.1288 2.1307 2.1307 1.6858 1.6858 1.5234 1.2814 1.2814 0.9500 0.9500 0.8217 0.8217 0.7111 0.7111 0.5925 0.5925 0.4972 0.4972 0.3814 0.3814 0.3731 0.1228 0.3291 0.3022 0.2533 0.2495 0.2495 0.2341 0.1956 0.1910 0.1803 0.1659 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.74352851 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400090.62065777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95303370 PAW double counting = 61706.19487223 -60084.26753726 entropy T*S EENTRO = 0.00860222 eigenvalues EBANDS = -2289.83879467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66688733 eV energy without entropy = -415.67548955 energy(sigma->0) = -415.66975474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12709 total energy-change (2. order) :-0.2603567E+00 (-0.4552648E-02) number of electron 674.0000009 magnetization 1.5418251 augmentation part 199.9675475 magnetization 1.1908898 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.532554 electrons x Angstroem Tr[quadrupol] -14408.928807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008297 eV added-field ion interaction -44.505334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33705E+00 rms(broyden)= 0.33705E+00 rms(prec ) = 0.42254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 19.7481 2.3177 2.3177 1.5810 1.5810 1.5760 1.5760 1.4462 0.8781 0.8781 0.8603 0.8603 0.7108 0.7108 0.6145 0.6145 0.5201 0.5201 0.3814 0.3814 0.3699 0.3699 0.1228 0.3007 0.2855 0.2498 0.2498 0.2343 0.2438 0.1956 0.1910 0.1803 0.1660 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.13856412 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400090.06964326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49564835 PAW double counting = 61725.84100712 -60104.27436521 entropy T*S EENTRO = 0.00574471 eigenvalues EBANDS = -2281.22426556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92724402 eV energy without entropy = -415.93298873 energy(sigma->0) = -415.92915893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.1976108E+00 (-0.1828129E-02) number of electron 674.0000009 magnetization 1.0945417 augmentation part 200.0048040 magnetization 1.0465744 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.540281 electrons x Angstroem Tr[quadrupol] -14409.011341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008540 eV added-field ion interaction -43.539103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32398E+00 rms(broyden)= 0.32398E+00 rms(prec ) = 0.41454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 20.5526 2.4085 2.4085 1.5647 1.5647 1.6817 1.6817 1.4358 0.9307 0.9307 0.8318 0.8318 0.7074 0.7074 0.6324 0.6324 0.5509 0.5509 0.3813 0.3813 0.3883 0.3883 0.1228 0.3102 0.3064 0.2531 0.2517 0.2517 0.2343 0.1910 0.1956 0.2172 0.1803 0.1660 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.10455224 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400078.89251632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15247620 PAW double counting = 61734.33123849 -60112.95285388 entropy T*S EENTRO = 0.00427479 eigenvalues EBANDS = -2293.03209207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12485483 eV energy without entropy = -416.12912962 energy(sigma->0) = -416.12627976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.8260038E-01 (-0.8122800E-03) number of electron 674.0000009 magnetization 1.0427204 augmentation part 200.0302399 magnetization 1.0949875 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.512764 electrons x Angstroem Tr[quadrupol] -14408.647708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007692 eV added-field ion interaction -39.791752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29215E+00 rms(broyden)= 0.29215E+00 rms(prec ) = 0.37664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 21.2646 2.5310 2.5310 1.5664 1.5664 1.7507 1.7507 1.4608 0.9959 0.9959 0.7035 0.7035 0.7952 0.7952 0.6973 0.6973 0.5860 0.5860 0.3813 0.3813 0.4086 0.4086 0.3637 0.1228 0.3016 0.2991 0.2342 0.2486 0.2486 0.2501 0.1956 0.1910 0.1803 0.1660 0.1689 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.85275150 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400065.22761270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96607387 PAW double counting = 61739.29221691 -60118.03144303 entropy T*S EENTRO = 0.00374584 eigenvalues EBANDS = -2310.22325330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20745520 eV energy without entropy = -416.21120104 energy(sigma->0) = -416.20870381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.1541770E+00 (-0.8091827E-03) number of electron 674.0000009 magnetization 1.0173665 augmentation part 200.0556067 magnetization 1.0786642 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.439454 electrons x Angstroem Tr[quadrupol] -14407.726652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005650 eV added-field ion interaction -34.102681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24736E+00 rms(broyden)= 0.24736E+00 rms(prec ) = 0.32288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 22.1092 2.6974 2.6974 1.5824 1.5824 1.6810 1.6810 1.4553 1.0565 1.0565 0.8506 0.8506 0.7008 0.7008 0.7295 0.7295 0.5792 0.5792 0.4924 0.4924 0.3814 0.3814 0.3674 0.3514 0.1228 0.3025 0.2797 0.2342 0.2493 0.2493 0.2453 0.1956 0.1910 0.1803 0.1698 0.1660 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.54386448 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400041.88257417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69147230 PAW double counting = 61746.41276146 -60125.27125862 entropy T*S EENTRO = 0.00330170 eigenvalues EBANDS = -2339.01926508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36163223 eV energy without entropy = -416.36493393 energy(sigma->0) = -416.36273280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.1329800E+00 (-0.5439720E-03) number of electron 674.0000009 magnetization 1.1296776 augmentation part 200.0751315 magnetization 1.1842894 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.378662 electrons x Angstroem Tr[quadrupol] -14407.220703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004195 eV added-field ion interaction -21.476618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22417E+00 rms(broyden)= 0.22417E+00 rms(prec ) = 0.29475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 22.4365 2.7365 2.7365 1.5891 1.5891 1.6383 1.6383 1.4838 1.1000 1.1000 0.9324 0.9324 0.7012 0.7012 0.7486 0.7486 0.5954 0.5954 0.5130 0.5130 0.3814 0.3814 0.3683 0.3683 0.1228 0.3059 0.2994 0.2727 0.2506 0.2506 0.2342 0.2405 0.1956 0.1910 0.1803 0.1695 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.17138180 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -400021.85076712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47120799 PAW double counting = 61747.53841130 -60126.44002977 entropy T*S EENTRO = 0.00271998 eigenvalues EBANDS = -2371.54760214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49461225 eV energy without entropy = -416.49733223 energy(sigma->0) = -416.49551891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.1195588E+00 (-0.5789252E-03) number of electron 674.0000009 magnetization 1.3324292 augmentation part 200.0942844 magnetization 1.3443509 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.277077 electrons x Angstroem Tr[quadrupol] -14406.222358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002246 eV added-field ion interaction -12.408282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21679E+00 rms(broyden)= 0.21679E+00 rms(prec ) = 0.29228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 22.5630 2.7883 2.7883 1.5918 1.5918 1.7005 1.6047 1.6047 1.1885 1.1885 0.9515 0.9515 0.7924 0.7924 0.7043 0.7043 0.6322 0.6322 0.5632 0.5632 0.3813 0.3813 0.4040 0.4040 0.3574 0.1228 0.3004 0.2916 0.2533 0.2497 0.2497 0.2342 0.2411 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24166738 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399996.99368069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26825842 PAW double counting = 61746.34622354 -60125.25681432 entropy T*S EENTRO = 0.00244399 eigenvalues EBANDS = -2405.38233513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61417109 eV energy without entropy = -416.61661508 energy(sigma->0) = -416.61498575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.1047218E+00 (-0.6274741E-03) number of electron 674.0000009 magnetization 1.5394238 augmentation part 200.1123368 magnetization 1.4694817 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.200215 electrons x Angstroem Tr[quadrupol] -14404.722981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -10.758279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16111E+00 rms(broyden)= 0.16111E+00 rms(prec ) = 0.21357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 22.5675 2.8532 2.8532 1.9890 1.5942 1.5942 1.7236 1.7236 1.2118 1.2118 0.9856 0.9856 0.8315 0.8315 0.7042 0.7042 0.6842 0.6842 0.5983 0.5983 0.3813 0.3813 0.4128 0.3940 0.3940 0.1228 0.3213 0.3013 0.2897 0.2502 0.2502 0.2482 0.2341 0.2379 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89274356 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399967.19932859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05983388 PAW double counting = 61745.41018190 -60124.32726157 entropy T*S EENTRO = 0.00207736 eigenvalues EBANDS = -2436.71720513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71889288 eV energy without entropy = -416.72097024 energy(sigma->0) = -416.71958533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) :-0.2993988E+00 (-0.1401539E-02) number of electron 674.0000009 magnetization 1.5970138 augmentation part 200.1423126 magnetization 1.4098328 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.034177 electrons x Angstroem Tr[quadrupol] -14402.233994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.734475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10730E+00 rms(broyden)= 0.10730E+00 rms(prec ) = 0.14048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 22.4972 3.0844 3.0844 2.3726 1.5951 1.5951 1.7212 1.7212 1.2408 1.2408 0.9993 0.9993 0.8282 0.8282 0.7039 0.7039 0.7132 0.7132 0.6203 0.6203 0.3813 0.3813 0.4445 0.4445 0.3604 0.3604 0.1228 0.3284 0.3015 0.2847 0.2503 0.2503 0.2464 0.2342 0.2378 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91768610 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399914.93205405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61426555 PAW double counting = 61745.31084258 -60124.24270466 entropy T*S EENTRO = 0.00235161 eigenvalues EBANDS = -2497.84874456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01829172 eV energy without entropy = -417.02064334 energy(sigma->0) = -417.01907559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12292 total energy-change (2. order) :-0.1984631E+00 (-0.1027867E-02) number of electron 674.0000009 magnetization 1.4420771 augmentation part 200.1621425 magnetization 1.1763740 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.083862 electrons x Angstroem Tr[quadrupol] -14400.234281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 7.508768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70319E-01 rms(broyden)= 0.70315E-01 rms(prec ) = 0.85675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 22.5365 3.3086 3.3086 2.6086 1.5956 1.5956 1.6448 1.6448 1.1792 1.1792 0.9923 0.9923 0.8869 0.8869 0.7037 0.7037 0.7837 0.7837 0.6170 0.6170 0.5316 0.5316 0.3813 0.3813 0.3957 0.3957 0.3552 0.1228 0.3031 0.2988 0.2734 0.2509 0.2509 0.2422 0.2340 0.2370 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.16075765 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399869.07126623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30264732 PAW double counting = 61747.34613691 -60126.29001112 entropy T*S EENTRO = 0.00247627 eigenvalues EBANDS = -2552.82756134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21675481 eV energy without entropy = -417.21923109 energy(sigma->0) = -417.21758024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.1016384E+00 (-0.4386166E-03) number of electron 674.0000009 magnetization 1.3450671 augmentation part 200.1783351 magnetization 1.0823321 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.183880 electrons x Angstroem Tr[quadrupol] -14398.832307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 9.331910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74005E-01 rms(broyden)= 0.74003E-01 rms(prec ) = 0.10007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 22.4871 4.0730 3.0305 3.0305 1.5956 1.5956 1.5376 1.5376 1.4833 1.3029 1.3029 0.9675 0.9675 0.8824 0.7875 0.7875 0.7036 0.7036 0.6617 0.6617 0.5534 0.5534 0.3813 0.3813 0.4066 0.4066 0.3724 0.1228 0.3428 0.3006 0.2951 0.2675 0.2510 0.2510 0.2427 0.2342 0.2367 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98311616 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399843.33705904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14177699 PAW double counting = 61751.13767274 -60130.13037974 entropy T*S EENTRO = 0.00241618 eigenvalues EBANDS = -2580.27600221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31839321 eV energy without entropy = -417.32080939 energy(sigma->0) = -417.31919860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12426 total energy-change (2. order) :-0.6557077E-01 (-0.9610536E-03) number of electron 674.0000009 magnetization 1.1530826 augmentation part 200.2013080 magnetization 0.8842482 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.269676 electrons x Angstroem Tr[quadrupol] -14397.204476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002128 eV added-field ion interaction 21.732145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47497E-01 rms(broyden)= 0.47493E-01 rms(prec ) = 0.49268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 22.4068 7.2093 2.7846 2.7846 2.1047 1.5953 1.5953 1.6414 1.6414 1.1908 1.1908 0.9821 0.9821 0.8697 0.7955 0.7955 0.7036 0.7036 0.6718 0.6718 0.6242 0.6242 0.3813 0.3813 0.4450 0.4112 0.4112 0.3594 0.1228 0.3183 0.3007 0.2925 0.2632 0.2512 0.2512 0.2341 0.2412 0.2374 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.38221249 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399803.90952556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98819221 PAW double counting = 61764.63895167 -60143.77426597 entropy T*S EENTRO = 0.00207249 eigenvalues EBANDS = -2631.87166701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38396397 eV energy without entropy = -417.38603646 energy(sigma->0) = -417.38465480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.9839788E-01 (-0.5834674E-03) number of electron 674.0000009 magnetization 0.4096400 augmentation part 200.2075033 magnetization 0.1650842 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.309985 electrons x Angstroem Tr[quadrupol] -14396.241716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002811 eV added-field ion interaction 27.755124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57887E-01 rms(broyden)= 0.57885E-01 rms(prec ) = 0.65431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 23.1775 5.9682 2.8356 2.3258 1.5317 1.5317 1.4412 1.4412 1.0404 1.0404 1.0553 1.0553 0.8986 0.8986 0.7003 0.7003 0.6183 0.5953 0.5953 0.4774 0.4774 0.0820 0.3747 0.3747 0.3447 0.3074 0.1670 0.1679 0.1704 0.1804 0.1929 0.1951 0.2949 0.2861 0.2643 0.2643 0.2531 0.2359 0.2359 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40450755 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399782.16998667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85421738 PAW double counting = 61773.20646145 -60152.41517283 entropy T*S EENTRO = 0.00177362 eigenvalues EBANDS = -2659.52422806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48236185 eV energy without entropy = -417.48413547 energy(sigma->0) = -417.48295306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12193 total energy-change (2. order) : 0.1134476E-01 (-0.8511937E-03) number of electron 674.0000009 magnetization 0.4992764 augmentation part 200.1870113 magnetization 0.4261403 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.197255 electrons x Angstroem Tr[quadrupol] -14397.552604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 20.015714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22189E-01 rms(broyden)= 0.22184E-01 rms(prec ) = 0.23663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 22.9735 7.1343 2.8672 2.2267 1.5426 1.5426 1.4603 1.4603 1.3817 1.3817 0.8894 0.8894 0.9659 0.9659 0.7032 0.7032 0.6168 0.6168 0.5185 0.5185 0.5250 0.4517 0.0828 0.3763 0.3582 0.3340 0.1669 0.1679 0.1705 0.1804 0.1930 0.1950 0.2935 0.2883 0.2846 0.2731 0.2530 0.2475 0.2356 0.2356 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.66677048 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399811.20072454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92442663 PAW double counting = 61767.38312706 -60146.54705742 entropy T*S EENTRO = 0.00166658 eigenvalues EBANDS = -2622.85929160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47101709 eV energy without entropy = -417.47268367 energy(sigma->0) = -417.47157262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.7037895E-01 (-0.2132869E-03) number of electron 674.0000009 magnetization 0.4447996 augmentation part 200.1780752 magnetization 0.3584430 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.214576 electrons x Angstroem Tr[quadrupol] -14397.164538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 21.773302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20428E-01 rms(broyden)= 0.20427E-01 rms(prec ) = 0.21372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 22.8832 8.5297 2.8610 1.5395 1.5395 2.0208 1.8705 1.8705 1.3931 1.3931 0.9890 0.9890 0.8864 0.8864 0.7237 0.7237 0.6376 0.6376 0.5923 0.5923 0.5043 0.4561 0.4561 0.0908 0.3724 0.3674 0.3289 0.1668 0.1681 0.1711 0.1803 0.1941 0.1941 0.2961 0.2961 0.2801 0.2588 0.2588 0.2353 0.2353 0.2459 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.42415005 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399805.79089587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86825713 PAW double counting = 61769.13828382 -60148.26934393 entropy T*S EENTRO = 0.00152831 eigenvalues EBANDS = -2630.07344127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54139605 eV energy without entropy = -417.54292435 energy(sigma->0) = -417.54190548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.5035261E-01 (-0.2094516E-03) number of electron 674.0000009 magnetization 0.2800054 augmentation part 200.1685394 magnetization 0.2056024 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.209829 electrons x Angstroem Tr[quadrupol] -14396.930412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001288 eV added-field ion interaction 21.291666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24792E-01 rms(broyden)= 0.24791E-01 rms(prec ) = 0.29409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 22.9797 9.7431 2.8265 2.2110 2.2110 1.5114 1.5114 1.6067 1.4260 1.4260 1.0421 1.0421 0.8835 0.8835 0.7475 0.7475 0.6625 0.6625 0.5850 0.5850 0.5235 0.4659 0.4659 0.0942 0.3979 0.3716 0.3505 0.3250 0.1669 0.1680 0.1711 0.1803 0.1941 0.1941 0.2957 0.2957 0.2751 0.2597 0.2597 0.2352 0.2352 0.2421 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.94257267 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399804.59551810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83569691 PAW double counting = 61768.79428975 -60147.88484452 entropy T*S EENTRO = 0.00139880 eigenvalues EBANDS = -2630.84540987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59174866 eV energy without entropy = -417.59314746 energy(sigma->0) = -417.59221492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10689 total energy-change (2. order) :-0.3421707E-01 (-0.6230069E-04) number of electron 674.0000009 magnetization 0.1520961 augmentation part 200.1684185 magnetization 0.1038719 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.205478 electrons x Angstroem Tr[quadrupol] -14396.533431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction 14.106374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22628E-01 rms(broyden)= 0.22628E-01 rms(prec ) = 0.30931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 23.0934 10.7637 2.8216 2.4131 2.4131 1.4926 1.4926 1.4637 1.4637 1.4325 1.0716 1.0716 0.8905 0.8905 0.8428 0.8428 0.6833 0.6833 0.6024 0.6024 0.5072 0.5072 0.4865 0.4865 0.0939 0.3791 0.3654 0.3470 0.1670 0.1679 0.1710 0.1803 0.1941 0.1941 0.3119 0.2952 0.2952 0.2752 0.2596 0.2596 0.2353 0.2353 0.2421 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.75733362 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399804.10966816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80026945 PAW double counting = 61766.63264021 -60145.71044451 entropy T*S EENTRO = 0.00138275 eigenvalues EBANDS = -2624.15754481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62596573 eV energy without entropy = -417.62734848 energy(sigma->0) = -417.62642665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) :-0.3855682E-01 (-0.5316733E-04) number of electron 674.0000009 magnetization 0.1769929 augmentation part 200.1706311 magnetization 0.1526142 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.190693 electrons x Angstroem Tr[quadrupol] -14396.623643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction 15.367206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28994E-01 rms(broyden)= 0.28994E-01 rms(prec ) = 0.42202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 18.2958 10.0454 2.7277 2.2589 2.2589 1.6874 1.6874 1.1997 1.1997 1.2083 0.8152 0.8152 0.8400 0.8400 0.7722 0.7722 0.5791 0.5791 0.5372 0.5372 0.4978 0.0554 0.4120 0.3731 0.3600 0.3275 0.1657 0.1709 0.1681 0.1795 0.1958 0.2169 0.2987 0.2987 0.2906 0.2730 0.2567 0.2340 0.2457 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.01833746 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399804.35412728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75931031 PAW double counting = 61764.40844558 -60143.48489973 entropy T*S EENTRO = 0.00143544 eigenvalues EBANDS = -2625.17309004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66452255 eV energy without entropy = -417.66595799 energy(sigma->0) = -417.66500103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.3579568E-01 (-0.4331679E-04) number of electron 674.0000009 magnetization 0.1903476 augmentation part 200.1718381 magnetization 0.1582483 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.184010 electrons x Angstroem Tr[quadrupol] -14396.623705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000991 eV added-field ion interaction 15.377634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24267E-01 rms(broyden)= 0.24267E-01 rms(prec ) = 0.35268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 18.1276 10.5744 2.7291 1.7279 1.7279 2.1961 2.1961 1.7959 1.2379 1.2379 0.8183 0.8183 0.8364 0.8364 0.7860 0.7860 0.6202 0.6202 0.5573 0.5232 0.5109 0.5109 0.0554 0.3834 0.3668 0.3494 0.3226 0.1657 0.1708 0.1680 0.1794 0.1956 0.2169 0.2985 0.2946 0.2836 0.2341 0.2544 0.2659 0.2453 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02883840 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399804.62907978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72483462 PAW double counting = 61763.45137273 -60142.52812687 entropy T*S EENTRO = 0.00143090 eigenvalues EBANDS = -2624.90965392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70031823 eV energy without entropy = -417.70174912 energy(sigma->0) = -417.70079519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.2551023E-01 (-0.2822260E-04) number of electron 674.0000009 magnetization 0.1260686 augmentation part 200.1717697 magnetization 0.0896045 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.172340 electrons x Angstroem Tr[quadrupol] -14396.675007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000869 eV added-field ion interaction 13.888227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19425E-01 rms(broyden)= 0.19425E-01 rms(prec ) = 0.27030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 18.2195 10.9659 2.7496 1.7196 1.7196 2.3330 2.0628 2.0628 1.2516 1.2516 0.8954 0.8954 0.8034 0.8034 0.8378 0.8378 0.6237 0.5880 0.5880 0.5281 0.5281 0.0506 0.4996 0.4339 0.3835 0.3647 0.3454 0.3101 0.2969 0.2964 0.1659 0.1706 0.1684 0.1796 0.1953 0.2133 0.2688 0.2603 0.2543 0.2454 0.2406 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.53955341 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399806.66128683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70194477 PAW double counting = 61762.63492804 -60141.71144616 entropy T*S EENTRO = 0.00153766 eigenvalues EBANDS = -2621.39112505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72582846 eV energy without entropy = -417.72736611 energy(sigma->0) = -417.72634101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.1081341E-01 (-0.1650028E-04) number of electron 674.0000009 magnetization 0.0209920 augmentation part 200.1724075 magnetization -0.0066537 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.160050 electrons x Angstroem Tr[quadrupol] -14396.805010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 12.897805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12653E-01 rms(broyden)= 0.12652E-01 rms(prec ) = 0.17396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 18.7096 10.9863 2.6092 2.6092 2.1212 2.1212 1.6078 1.6078 1.4107 1.4107 0.9502 0.9502 0.8909 0.8909 0.8149 0.8149 0.5638 0.5638 0.6524 0.6010 0.6010 0.0469 0.4976 0.4848 0.3896 0.3695 0.3550 0.3259 0.1658 0.1702 0.1689 0.1796 0.1950 0.2111 0.3054 0.2953 0.2902 0.2692 0.2541 0.2496 0.2447 0.2404 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.54925095 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399809.24685361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69225213 PAW double counting = 61761.74989199 -60140.82962849 entropy T*S EENTRO = 0.00149892 eigenvalues EBANDS = -2617.81311947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73664186 eV energy without entropy = -417.73814079 energy(sigma->0) = -417.73714150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.5531650E-02 (-0.1726572E-04) number of electron 674.0000009 magnetization -0.0166155 augmentation part 200.1731040 magnetization -0.0220720 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.143599 electrons x Angstroem Tr[quadrupol] -14396.937099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 10.715156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92884E-02 rms(broyden)= 0.92882E-02 rms(prec ) = 0.13152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 18.9096 10.9307 2.7928 2.7928 1.6028 1.6028 2.1992 2.0040 1.4277 1.4277 1.2480 0.9235 0.9235 0.8332 0.8332 0.7479 0.7479 0.5911 0.5911 0.5916 0.5916 0.0483 0.4842 0.4842 0.4950 0.3857 0.3741 0.3494 0.3203 0.1657 0.1699 0.1687 0.1796 0.1949 0.2112 0.2972 0.2972 0.2856 0.2689 0.2541 0.2347 0.2404 0.2447 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36674795 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399812.65177478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68969674 PAW double counting = 61760.84704379 -60139.93085122 entropy T*S EENTRO = 0.00153996 eigenvalues EBANDS = -2612.22464166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74217351 eV energy without entropy = -417.74371347 energy(sigma->0) = -417.74268683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9398 total energy-change (2. order) :-0.2812265E-02 (-0.8035126E-05) number of electron 674.0000009 magnetization 0.0045975 augmentation part 200.1730903 magnetization 0.0091856 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.133930 electrons x Angstroem Tr[quadrupol] -14397.037803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 9.594093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67981E-02 rms(broyden)= 0.67979E-02 rms(prec ) = 0.96520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 14.2632 8.6123 2.7882 2.3694 1.4445 1.4445 1.9381 1.9381 1.7285 1.1411 1.1411 0.8465 0.8465 0.8139 0.6833 0.6833 0.5741 0.5741 0.5643 0.5643 0.0323 0.3948 0.3665 0.3609 0.3409 0.1690 0.1690 0.1657 0.1802 0.3237 0.2036 0.3065 0.2939 0.2751 0.2699 0.2555 0.2462 0.2440 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24576369 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399815.03169290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69072686 PAW double counting = 61760.44465393 -60139.52877642 entropy T*S EENTRO = 0.00156341 eigenvalues EBANDS = -2608.72729006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74498578 eV energy without entropy = -417.74654919 energy(sigma->0) = -417.74550692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9062 total energy-change (2. order) :-0.2969032E-02 (-0.7955911E-05) number of electron 674.0000009 magnetization -0.0006065 augmentation part 200.1723747 magnetization -0.0004196 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.128911 electrons x Angstroem Tr[quadrupol] -14397.148578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction 9.234554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25528E-02 rms(broyden)= 0.25521E-02 rms(prec ) = 0.27705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 14.2779 8.8749 2.9866 2.3393 2.1642 2.1642 1.4552 1.4552 1.5532 1.1475 1.1475 0.8615 0.8615 0.8189 0.6732 0.6732 0.6292 0.6292 0.5665 0.5665 0.0309 0.4459 0.3885 0.3760 0.3558 0.1690 0.1690 0.1657 0.1803 0.2030 0.3292 0.3257 0.3051 0.2939 0.2357 0.2367 0.2440 0.2459 0.2546 0.2683 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88626233 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399817.16954838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69323603 PAW double counting = 61760.04626600 -60139.12497617 entropy T*S EENTRO = 0.00158806 eigenvalues EBANDS = -2606.24084840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74795481 eV energy without entropy = -417.74954287 energy(sigma->0) = -417.74848416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7611 total energy-change (2. order) :-0.1213288E-02 (-0.2644592E-05) number of electron 674.0000009 magnetization -0.0042968 augmentation part 200.1718175 magnetization -0.0027089 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.124318 electrons x Angstroem Tr[quadrupol] -14397.024953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 5.567286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21141E-02 rms(broyden)= 0.21139E-02 rms(prec ) = 0.25180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 14.3358 9.1946 3.2940 2.3634 2.3634 2.2712 1.4630 1.4630 1.5922 1.2160 1.2160 0.9967 0.8759 0.8759 0.8160 0.6805 0.6805 0.5931 0.5676 0.5676 0.5178 0.0312 0.3912 0.3746 0.3552 0.3535 0.1693 0.1693 0.1658 0.1802 0.1999 0.3188 0.3081 0.3001 0.2965 0.2343 0.2367 0.2440 0.2458 0.2544 0.2677 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21902888 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399818.15867436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69399946 PAW double counting = 61760.34982985 -60139.42980227 entropy T*S EENTRO = 0.00154806 eigenvalues EBANDS = -2601.58516344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74916810 eV energy without entropy = -417.75071616 energy(sigma->0) = -417.74968412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8033 total energy-change (2. order) :-0.1734030E-02 (-0.5038998E-05) number of electron 674.0000009 magnetization -0.0052475 augmentation part 200.1718366 magnetization -0.0031830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.121181 electrons x Angstroem Tr[quadrupol] -14397.023648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 4.342135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14609E-02 rms(broyden)= 0.14607E-02 rms(prec ) = 0.17496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 14.3627 9.5727 3.4042 2.4459 2.4459 2.2208 1.4614 1.4614 1.4131 1.4131 1.3058 1.3058 0.8778 0.8778 0.8202 0.6643 0.6643 0.0313 0.5671 0.5671 0.5921 0.5316 0.5316 0.3958 0.3737 0.3533 0.3383 0.1690 0.1690 0.1658 0.1802 0.1994 0.3206 0.3015 0.2865 0.2865 0.2341 0.2367 0.2439 0.2457 0.2549 0.2739 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.99390072 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399819.10871210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69391468 PAW double counting = 61760.42031779 -60139.50045981 entropy T*S EENTRO = 0.00157074 eigenvalues EBANDS = -2599.41149987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75090213 eV energy without entropy = -417.75247287 energy(sigma->0) = -417.75142571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7248 total energy-change (2. order) :-0.9682837E-03 (-0.2020111E-05) number of electron 674.0000009 magnetization -0.0006650 augmentation part 200.1721712 magnetization 0.0004792 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.119846 electrons x Angstroem Tr[quadrupol] -14397.029313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 3.936729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83464E-03 rms(broyden)= 0.83429E-03 rms(prec ) = 0.99564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 14.3693 9.6268 3.7684 2.4432 2.4432 2.2056 1.4744 1.4744 1.6462 1.6462 1.2090 1.2090 0.8752 0.8752 0.8212 0.6911 0.6911 0.7168 0.0311 0.5656 0.5656 0.5724 0.5724 0.3954 0.3709 0.3709 0.3505 0.3444 0.1691 0.1691 0.1658 0.1803 0.1992 0.3236 0.2992 0.2310 0.2367 0.2454 0.2464 0.2472 0.2858 0.2757 0.2686 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58850333 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399819.46501885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69301557 PAW double counting = 61760.43950173 -60139.52081190 entropy T*S EENTRO = 0.00156338 eigenvalues EBANDS = -2598.64868939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75187041 eV energy without entropy = -417.75343380 energy(sigma->0) = -417.75239154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6235 total energy-change (2. order) :-0.6381256E-03 (-0.1092679E-05) number of electron 674.0000009 magnetization 0.0059402 augmentation part 200.1722479 magnetization 0.0059468 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.118735 electrons x Angstroem Tr[quadrupol] -14397.052483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction 3.900246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75783E-03 rms(broyden)= 0.75750E-03 rms(prec ) = 0.95995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 11.7682 6.4260 3.4580 2.5159 2.2091 1.8465 1.4127 1.4127 0.9105 0.9105 1.0359 0.8696 0.8696 0.8055 0.8055 0.8384 0.6921 0.0308 0.6034 0.5559 0.5559 0.4924 0.4614 0.3867 0.1656 0.1779 0.1691 0.3535 0.3535 0.3214 0.2180 0.2966 0.2263 0.2384 0.2384 0.2474 0.2853 0.2722 0.2722 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55202833 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399819.82356711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69269693 PAW double counting = 61760.35821907 -60139.43935237 entropy T*S EENTRO = 0.00157628 eigenvalues EBANDS = -2598.25417539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75250854 eV energy without entropy = -417.75408482 energy(sigma->0) = -417.75303397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5841 total energy-change (2. order) :-0.4243204E-03 (-0.6772222E-06) number of electron 674.0000009 magnetization 0.0085397 augmentation part 200.1721588 magnetization 0.0071783 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.117976 electrons x Angstroem Tr[quadrupol] -14397.084056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 4.227288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10057E-02 rms(broyden)= 0.10054E-02 rms(prec ) = 0.13261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 11.6931 6.7165 3.6299 2.7234 2.2327 1.8316 1.6702 1.6702 0.9219 0.9219 1.0617 0.8551 0.8551 0.8721 0.8163 0.8163 0.0274 0.6934 0.6244 0.6101 0.5547 0.5547 0.4555 0.3910 0.3910 0.1779 0.1656 0.1691 0.3563 0.3412 0.2157 0.3205 0.2266 0.2386 0.2386 0.2969 0.2468 0.2848 0.2673 0.2726 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87907608 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.05014740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69258058 PAW double counting = 61760.35657822 -60139.43752040 entropy T*S EENTRO = 0.00156874 eigenvalues EBANDS = -2598.35513440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75293286 eV energy without entropy = -417.75450160 energy(sigma->0) = -417.75345577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5378 total energy-change (2. order) :-0.3077852E-03 (-0.5177350E-06) number of electron 674.0000009 magnetization 0.0082818 augmentation part 200.1721194 magnetization 0.0061644 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.117221 electrons x Angstroem Tr[quadrupol] -14397.119415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction 4.549995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85026E-03 rms(broyden)= 0.84999E-03 rms(prec ) = 0.11157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 11.7260 7.0702 4.1196 2.4224 2.4224 1.8194 1.8194 1.8037 0.9341 0.9341 1.0602 0.8707 0.8707 0.8150 0.8150 0.8462 0.8462 0.6802 0.0247 0.6192 0.5548 0.5548 0.4397 0.4397 0.1778 0.1656 0.1691 0.3863 0.3667 0.3509 0.2141 0.3268 0.3196 0.2968 0.2285 0.2316 0.2405 0.2468 0.2743 0.2743 0.2675 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.20178775 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.30531037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69250739 PAW double counting = 61760.28040894 -60139.36075921 entropy T*S EENTRO = 0.00156665 eigenvalues EBANDS = -2598.42350752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75324065 eV energy without entropy = -417.75480730 energy(sigma->0) = -417.75376286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4157 total energy-change (2. order) :-0.9595812E-04 (-0.1916024E-06) number of electron 674.0000009 magnetization 0.0057955 augmentation part 200.1721397 magnetization 0.0037133 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.116727 electrons x Angstroem Tr[quadrupol] -14397.149134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction 4.879097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52308E-03 rms(broyden)= 0.52263E-03 rms(prec ) = 0.63852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 11.7262 7.0967 4.3651 2.4830 2.4830 1.8104 1.8104 1.8099 0.9631 0.9631 0.8761 0.8761 0.9984 0.9984 0.8341 0.8341 0.8563 0.7451 0.0265 0.5999 0.5882 0.5520 0.5520 0.4522 0.3911 0.3911 0.3641 0.1778 0.1656 0.1691 0.3428 0.2099 0.3214 0.2267 0.2295 0.2976 0.2925 0.2416 0.2469 0.2579 0.2724 0.2724 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53089357 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.47347767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69251130 PAW double counting = 61760.21279575 -60139.29294854 entropy T*S EENTRO = 0.00157448 eigenvalues EBANDS = -2598.58475120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75333660 eV energy without entropy = -417.75491108 energy(sigma->0) = -417.75386143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.5398666E-04 (-0.7512419E-07) number of electron 674.0000009 magnetization 0.0028306 augmentation part 200.1721843 magnetization 0.0013134 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.116422 electrons x Angstroem Tr[quadrupol] -14397.173569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 5.213676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38038E-03 rms(broyden)= 0.37979E-03 rms(prec ) = 0.49096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 11.8407 7.2097 4.2778 3.0300 2.3975 1.8933 1.7821 1.7821 1.0104 1.0104 1.1722 1.0570 0.8794 0.8794 0.8182 0.8182 0.8310 0.8310 0.7162 0.0287 0.6312 0.5546 0.5546 0.4474 0.4474 0.3899 0.3699 0.3699 0.1777 0.1656 0.1692 0.1958 0.3420 0.3193 0.2190 0.2268 0.2965 0.2925 0.2420 0.2467 0.2553 0.2735 0.2642 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.86547469 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.54523928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69234643 PAW double counting = 61760.15016976 -60139.23024203 entropy T*S EENTRO = 0.00157167 eigenvalues EBANDS = -2598.84753754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75339059 eV energy without entropy = -417.75496226 energy(sigma->0) = -417.75391448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4159 total energy-change (2. order) :-0.4298674E-04 (-0.1140209E-06) number of electron 674.0000009 magnetization 0.0015021 augmentation part 200.1722668 magnetization 0.0006138 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.116257 electrons x Angstroem Tr[quadrupol] -14397.194353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 5.553194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20968E-03 rms(broyden)= 0.20860E-03 rms(prec ) = 0.26570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 10.3887 7.6890 3.8492 2.4459 2.0322 2.0322 1.7852 1.7852 1.2524 1.0603 1.0603 0.8486 0.6710 0.6710 0.7579 0.7579 0.0379 0.6567 0.5989 0.5989 0.4607 0.4607 0.1692 0.1655 0.3981 0.3823 0.1919 0.3652 0.3522 0.3241 0.3166 0.2222 0.2302 0.2929 0.2929 0.2463 0.2475 0.2653 0.2653 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20499314 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.54695348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69203486 PAW double counting = 61760.11264621 -60139.19280157 entropy T*S EENTRO = 0.00157506 eigenvalues EBANDS = -2599.18499352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75343358 eV energy without entropy = -417.75500864 energy(sigma->0) = -417.75395860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3013 total energy-change (2. order) :-0.4260590E-05 (-0.3959622E-07) number of electron 674.0000009 magnetization 0.0015021 augmentation part 200.1722668 magnetization 0.0006138 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.115921 electrons x Angstroem Tr[quadrupol] -14397.218673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 5.882991 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53479288 Ewald energy TEWEN = 349965.20943240 -Hartree energ DENC = -399820.63920912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69211004 PAW double counting = 61760.11391219 -60139.19403961 entropy T*S EENTRO = 0.00157376 eigenvalues EBANDS = -2599.42264369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75343784 eV energy without entropy = -417.75501159 energy(sigma->0) = -417.75396242 -------------------------------------------------------------------------------------------------------- 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 -73.9612 2 -73.9584 3 -73.9632 4 -73.9540 5 -73.9602 6 -73.9391 7 -73.9573 8 -73.9599 9 -73.9385 10 -73.9548 11 -73.9548 12 -73.9549 13 -73.9402 14 -73.9515 15 -73.9558 16 -73.9423 17 -74.4701 18 -74.4652 19 -74.4744 20 -74.4600 21 -74.4670 22 -74.4623 23 -74.4653 24 -74.4399 25 -74.4718 26 -74.4762 27 -74.4598 28 -74.4439 29 -74.4850 30 -74.4752 31 -74.4390 32 -74.4789 33 -74.4538 34 -74.4383 35 -74.4708 36 -74.4520 37 -74.4456 38 -74.4532 39 -74.4540 40 -74.4471 41 -74.4535 42 -74.4640 43 -74.4622 44 -74.4547 45 -74.4536 46 -74.4585 47 -74.4558 48 -74.4452 49 -74.0128 50 -73.9187 51 -74.2238 52 -73.9286 53 -73.9341 54 -73.9510 55 -73.9286 56 -73.9630 57 -73.9219 58 -73.9289 59 -73.9451 60 -73.9573 61 -73.9608 62 -73.9435 63 -73.9682 64 -73.9584 65 -41.1423 66 -40.9437 67 -39.9977 68 -40.6294 69 -77.7802 70 -77.1835 71 -75.9725 72 -76.1272 73 -94.4058 E-fermi : -0.2877 XC(G=0): -5.1747 alpha+bet : -5.3751 Fermi energy: -0.2876730835 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8733 1.00000 2 -22.2466 1.00000 3 -21.5294 1.00000 4 -20.3823 1.00000 5 -10.2854 1.00000 6 -9.9002 1.00000 7 -9.8562 1.00000 8 -9.5051 1.00000 9 -8.5439 1.00000 10 -8.0684 1.00000 11 -8.0636 1.00000 12 -8.0616 1.00000 13 -8.0592 1.00000 14 -8.0533 1.00000 15 -8.0523 1.00000 16 -7.4860 1.00000 17 -7.3952 1.00000 18 -7.3615 1.00000 19 -7.1368 1.00000 20 -7.1285 1.00000 21 -7.1257 1.00000 22 -7.0162 1.00000 23 -6.9873 1.00000 24 -6.9840 1.00000 25 -6.9827 1.00000 26 -6.9726 1.00000 27 -6.9711 1.00000 28 -6.9692 1.00000 29 -6.9666 1.00000 30 -6.9658 1.00000 31 -6.6674 1.00000 32 -6.5244 1.00000 33 -6.5214 1.00000 34 -6.5075 1.00000 35 -6.2352 1.00000 36 -6.2247 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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) -37.65305 E6 (eV) : -19.8971 E8 (eV) : -17.7560 % 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 385611.12236384847.33644************ -233.62056 263.31204 157.90858 Hartree395765.98120395157.36208************ -105.24575 183.73802 181.49622 E(xc) -2990.71635 -2991.36037 -3010.38840 -0.52071 0.29524 -0.18698 Local ************************799412.46185 312.67105 -441.13446 -347.24923 n-local 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-.166E+01 -.625E-04 -.287E-03 0.998E-04 ----------------------------------------------------------------------------------------------- -.214E+02 0.468E+01 0.265E+02 -.142E-13 0.227E-12 -.105E-10 0.214E+02 -.468E+01 -.264E+02 -.640E-03 -.698E-03 -.383E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07182 6.39533 29.04774 -0.003614 0.003614 -0.100482 9.68658 8.79471 29.04654 0.000163 -0.003290 -0.098513 8.30132 6.39554 29.04715 0.002689 0.003458 -0.103563 6.91474 8.79598 29.04424 -0.001226 0.002186 -0.119828 12.45822 3.99423 29.05154 -0.003834 -0.001726 -0.090628 11.07211 1.59457 29.04694 -0.010574 -0.002170 -0.118157 9.68692 3.99405 29.04569 -0.001090 -0.002864 -0.118789 2.75749 1.59480 29.05240 -0.004862 0.000283 -0.094075 15.22923 8.79644 29.04437 -0.001056 0.011246 -0.112810 13.84324 6.39515 29.04861 -0.002320 0.007278 -0.093247 12.45804 8.79515 29.04559 0.000602 0.002580 -0.114753 5.52854 6.39553 29.04667 0.001604 0.005572 -0.096380 8.30138 1.59326 29.04640 0.009144 -0.002355 -0.118490 6.91488 3.99381 29.04661 0.005071 0.000020 -0.092873 5.52866 1.59341 29.05069 0.004263 -0.003171 -0.094612 4.14226 3.99393 29.05107 -0.001172 0.001094 -0.106926 12.45824 7.19325 2.27688 -0.001249 -0.013011 0.073776 11.07389 4.79428 2.27725 0.009241 0.003643 0.066407 9.68739 7.19399 2.27882 0.001740 -0.003271 0.095348 13.84691 4.79241 2.28563 0.024018 -0.021331 0.136823 11.07199 9.59421 2.27734 -0.010157 -0.002572 0.071515 4.14395 2.39638 2.28796 -0.013889 0.022249 0.120841 8.30278 9.59561 2.27595 0.010944 0.001700 0.064261 12.46514 2.39681 2.28446 0.044915 0.022219 0.104054 8.30163 4.79381 2.27310 0.005590 0.008776 0.060588 6.91583 7.19525 2.27301 0.007905 0.000833 0.066115 5.52794 4.79309 2.27837 -0.026924 -0.014790 0.110992 15.22988 7.19222 2.27450 0.000612 -0.037429 0.083235 9.68870 2.39337 2.27654 0.013457 -0.012121 0.067335 13.84458 9.59591 2.27601 0.008739 0.006637 0.064983 6.91204 2.39463 2.27726 -0.032358 0.011230 0.078188 16.61719 9.59763 2.27346 0.003326 0.007681 0.058979 5.51952 3.19342 4.54725 -0.008982 -0.002796 0.013292 4.14547 5.58624 4.54848 0.001948 0.006672 0.024355 2.77248 3.19762 4.57059 0.004067 0.005895 0.037939 12.45837 5.59033 4.53642 0.000150 0.000998 0.033622 6.91930 0.79151 4.53011 0.002335 0.006118 0.025538 11.07680 7.99055 4.53265 0.005265 0.006784 0.023266 4.14388 0.78590 4.53625 0.000320 0.004833 0.032978 13.84928 7.99353 4.52543 0.001378 0.002771 0.027469 9.68911 5.58644 4.53391 0.001162 -0.002126 0.019902 8.30698 3.18340 4.51971 -0.000875 0.002913 0.025572 6.92067 5.59625 4.52187 -0.002704 0.000103 0.030267 11.07956 3.18678 4.52987 -0.004370 0.004050 0.032492 8.30121 7.99275 4.53052 -0.003121 0.002906 0.026412 1.37360 0.79385 4.53024 -0.002810 0.002448 0.024711 5.52809 7.99847 4.51913 -0.002926 -0.000837 0.029218 9.69031 0.79071 4.53667 -0.000284 0.003733 0.023511 6.93350 3.98357 6.77944 0.013940 0.000643 -0.045804 5.53695 1.56418 6.82834 -0.001214 0.017433 -0.004131 4.13438 3.98503 6.89689 0.014283 -0.009449 -0.039085 8.30678 1.58058 6.84262 -0.003700 0.014796 -0.002715 5.54306 6.40977 6.81029 -0.003159 -0.016688 0.009025 15.23329 8.78973 6.83478 0.000366 0.007153 -0.016374 13.83426 6.40423 6.82702 0.004586 -0.004054 -0.003466 12.46226 8.78514 6.83461 -0.001153 0.004558 -0.015548 2.75203 1.56586 6.83696 0.001537 0.008771 -0.003398 12.43950 3.98746 6.83802 0.004384 0.000519 -0.010862 11.07419 1.58356 6.83848 -0.009011 0.002242 -0.012019 9.69462 3.98422 6.83492 -0.022902 0.008009 0.003648 9.68998 8.78040 6.83672 -0.004823 0.001643 -0.017107 8.31090 6.39010 6.84015 -0.019906 -0.019356 0.020802 6.91894 8.78648 6.83157 -0.001381 -0.001757 -0.017740 11.07191 6.38740 6.83877 -0.004683 0.002871 -0.017715 7.42016 3.42889 9.46289 -0.019369 -0.002437 -0.077217 7.37034 4.96192 9.19558 0.024481 0.052901 -0.099789 5.23118 4.22511 9.36413 -0.065108 -0.036895 -0.086067 3.91313 5.09846 9.29702 -0.005771 -0.097950 0.011068 6.89145 4.23343 9.66208 -0.126136 -0.012956 -0.623193 4.25198 4.18790 9.16090 -0.148970 0.043689 -0.015103 8.59191 4.40940 11.74415 -0.500417 0.200933 0.338536 6.49074 5.66829 12.33494 0.287831 -0.204171 -0.323907 7.14348 4.42072 11.95710 0.556046 -0.007110 0.968303 ----------------------------------------------------------------------------------- total drift: 0.000541 0.000312 0.003843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4064858163 eV energy without entropy= -455.4080595728 energy(sigma->0) = -455.40701040 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.376 0.216 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.216 7.203 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.216 7.203 7.794 16 0.377 0.215 7.203 7.795 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.198 7.839 19 0.366 0.275 7.197 7.839 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.198 7.840 24 0.365 0.274 7.201 7.840 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.838 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.198 7.835 35 0.366 0.274 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.376 0.224 7.216 7.815 50 0.374 0.213 7.210 7.797 51 0.353 0.234 7.172 7.759 52 0.376 0.215 7.205 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.792 55 0.377 0.215 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.150 0.616 0.349 2.115 66 1.142 0.624 0.344 2.110 67 1.139 0.701 0.337 2.177 68 1.164 0.620 0.347 2.131 69 0.148 0.642 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.524 0.690 0.109 1.323 -------------------------------------------------- tot 29.43 21.45 462.33 513.21 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): 6160.472 User time (sec): 4912.948 System time (sec): 1247.523 Elapsed time (sec): 6165.936 Maximum memory used (kb): 221964. Average memory used (kb): N/A Minor page faults: 184027 Major page faults: 0 Voluntary context switches: 3022