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 19:24:20 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 2.78 19 2.79 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 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 2.78 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 0.000- 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 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 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 2.78 31 2.79 27 2.79 15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 16 0.166 0.416 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 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 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 2.77 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 28 2.77 34 2.77 18 2.77 17 2.77 16 2.79 35 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 2.78 2 2.79 11 2.79 22 0.249 0.250 0.079- 33 2.76 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 46 2.76 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 2.80 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.77 7 2.78 14 2.78 3 2.78 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 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 26 2.77 34 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 12 2.78 34 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 2.78 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 36 2.77 27 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 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 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 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.77 22 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 2.81 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 37 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 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 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81 35 2.81 33 2.84 34 2.84 52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80 39 2.80 58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.80 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 2.81 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81 43 2.82 63 0.167 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 1.55 67 2.33 49 2.78 66 0.406 0.517 0.317- 69 0.99 65 1.55 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71 68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65 69 0.401 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 0.461 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665600760 0.666068000 0.999867940 0.415704770 0.915967220 0.999825670 0.415697030 0.666090110 0.999848270 0.165630660 0.916097170 0.999751460 0.915686050 0.415997570 0.999997730 0.915630940 0.166073570 0.999844830 0.665731110 0.415978780 0.999801670 0.165664340 0.166096160 0.000028170 0.915548570 0.916136380 0.999754480 0.915584330 0.666044790 0.999896850 0.665659650 0.916009500 0.999797210 0.165603700 0.666086410 0.999830320 0.665773760 0.165936620 0.999826220 0.415711140 0.415952080 0.999827360 0.415677950 0.165953340 0.999969080 0.165629060 0.415963280 0.999985510 0.749093610 0.749183740 0.078348010 0.749156540 0.499316190 0.078362740 0.499134960 0.749252980 0.078409320 0.999344990 0.499144850 0.078632730 0.499038510 0.999235120 0.078364610 0.248994430 0.249558550 0.078717860 0.249177750 0.999378970 0.078318330 0.999471890 0.249606150 0.078601830 0.499136310 0.499261610 0.078221000 0.249079710 0.749381650 0.078216510 0.249011380 0.499209350 0.078388630 0.999126210 0.749098070 0.078262600 0.749232200 0.249278600 0.078338190 0.749017050 0.999404220 0.078320380 0.498763990 0.249387930 0.078359760 0.999014840 0.999583990 0.078233480 0.331545920 0.332594560 0.156522080 0.082997630 0.581802730 0.156561310 0.083544830 0.333023900 0.157320800 0.832579090 0.582228830 0.156143540 0.582873800 0.082428060 0.155927440 0.582974340 0.832207930 0.156015560 0.332833950 0.081843340 0.156137980 0.832887710 0.832522350 0.155765070 0.583003830 0.581825080 0.156059580 0.583481520 0.331545510 0.155567760 0.332792640 0.582848470 0.155640940 0.833386160 0.331897300 0.155917870 0.332515130 0.832440370 0.155941030 0.082552520 0.082675090 0.155932590 0.082089760 0.833040450 0.155547000 0.832852460 0.082347070 0.156153240 0.417912440 0.414885710 0.233363650 0.417958100 0.162894060 0.235038690 0.165357830 0.415051750 0.237407910 0.666937080 0.164601260 0.235529420 0.166161470 0.667592170 0.234411470 0.916259980 0.915444000 0.235262570 0.914290500 0.667002760 0.234992250 0.666561150 0.914968240 0.235257000 0.166676120 0.163076970 0.235336620 0.914341870 0.415291960 0.235374330 0.916389890 0.164924700 0.235389580 0.666958210 0.414948680 0.235262200 0.416760630 0.914475390 0.235329930 0.416849730 0.665545620 0.235437680 0.166502810 0.915111820 0.235152400 0.666021670 0.665243550 0.235400600 0.490705990 0.357245910 0.325714750 0.406440490 0.516635150 0.316564360 0.251808150 0.440106950 0.322327500 0.087506960 0.531071750 0.319994530 0.401379600 0.440958840 0.332676470 0.165462010 0.436334840 0.315345690 0.545185160 0.458976340 0.404196160 0.290138700 0.590287360 0.424614130 0.414358150 0.460639660 0.411298940 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) 0.66560076 0.66606800 0.99986794 0.41570477 0.91596722 0.99982567 0.41569703 0.66609011 0.99984827 0.16563066 0.91609717 0.99975146 0.91568605 0.41599757 0.99999773 0.91563094 0.16607357 0.99984483 0.66573111 0.41597878 0.99980167 0.16566434 0.16609616 0.00002817 0.91554857 0.91613638 0.99975448 0.91558433 0.66604479 0.99989685 0.66565965 0.91600950 0.99979721 0.16560370 0.66608641 0.99983032 0.66577376 0.16593662 0.99982622 0.41571114 0.41595208 0.99982736 0.41567795 0.16595334 0.99996908 0.16562906 0.41596328 0.99998551 0.74909361 0.74918374 0.07834801 0.74915654 0.49931619 0.07836274 0.49913496 0.74925298 0.07840932 0.99934499 0.49914485 0.07863273 0.49903851 0.99923512 0.07836461 0.24899443 0.24955855 0.07871786 0.24917775 0.99937897 0.07831833 0.99947189 0.24960615 0.07860183 0.49913631 0.49926161 0.07822100 0.24907971 0.74938165 0.07821651 0.24901138 0.49920935 0.07838863 0.99912621 0.74909807 0.07826260 0.74923220 0.24927860 0.07833819 0.74901705 0.99940422 0.07832038 0.49876399 0.24938793 0.07835976 0.99901484 0.99958399 0.07823348 0.33154592 0.33259456 0.15652208 0.08299763 0.58180273 0.15656131 0.08354483 0.33302390 0.15732080 0.83257909 0.58222883 0.15614354 0.58287380 0.08242806 0.15592744 0.58297434 0.83220793 0.15601556 0.33283395 0.08184334 0.15613798 0.83288771 0.83252235 0.15576507 0.58300383 0.58182508 0.15605958 0.58348152 0.33154551 0.15556776 0.33279264 0.58284847 0.15564094 0.83338616 0.33189730 0.15591787 0.33251513 0.83244037 0.15594103 0.08255252 0.08267509 0.15593259 0.08208976 0.83304045 0.15554700 0.83285246 0.08234707 0.15615324 0.41791244 0.41488571 0.23336365 0.41795810 0.16289406 0.23503869 0.16535783 0.41505175 0.23740791 0.66693708 0.16460126 0.23552942 0.16616147 0.66759217 0.23441147 0.91625998 0.91544400 0.23526257 0.91429050 0.66700276 0.23499225 0.66656115 0.91496824 0.23525700 0.16667612 0.16307697 0.23533662 0.91434187 0.41529196 0.23537433 0.91638989 0.16492470 0.23538958 0.66695821 0.41494868 0.23526220 0.41676063 0.91447539 0.23532993 0.41684973 0.66554562 0.23543768 0.16650281 0.91511182 0.23515240 0.66602167 0.66524355 0.23540060 0.49070599 0.35724591 0.32571475 0.40644049 0.51663515 0.31656436 0.25180815 0.44010695 0.32232750 0.08750696 0.53107175 0.31999453 0.40137960 0.44095884 0.33267647 0.16546201 0.43633484 0.31534569 0.54518516 0.45897634 0.40419616 0.29013870 0.59028736 0.42461413 0.41435815 0.46063966 0.41129894 position of ions in cartesian coordinates (Angst): 11.07176357 6.39527653 29.04857358 9.68649556 8.79469313 29.04734553 8.30122851 6.39548882 29.04800212 6.91466931 8.79594085 29.04518955 12.45818125 3.99421605 29.05234429 11.07212907 1.59456152 29.04790218 9.68685169 3.99403563 29.04664828 2.75744969 1.59477842 0.00081841 15.22915145 8.79631732 29.04527729 13.84317772 6.39505367 29.04941348 12.45795466 8.79509908 29.04651870 5.52844828 6.39545329 29.04748063 8.30122836 1.59324659 29.04736151 6.91475730 3.99377927 29.04739463 5.52853384 1.59340713 29.05151194 4.14218441 3.99388681 29.05198927 12.45818838 7.19331538 2.27619853 11.07375784 4.79420286 2.27662647 9.68730569 7.19398019 2.27797973 13.84662232 4.79255773 2.28447033 11.07199982 9.59419295 2.27668080 4.14399164 2.39614564 2.28694356 8.30261602 9.59557413 2.27533625 12.46472396 2.39660268 2.28357261 8.30150602 4.79367881 2.27250858 6.91568144 7.19521562 2.27237814 5.52810626 4.79317703 2.27737864 15.22979988 7.19249281 2.27371716 9.68852582 2.39345769 2.27591323 13.84442427 9.59581657 2.27539581 6.91221592 2.39450743 2.27653989 16.61712128 9.59754263 2.27287116 5.51953770 3.19341896 4.54734368 4.14538070 5.58620042 4.54848341 2.77235447 3.19754129 4.57054842 12.45827736 5.59029164 4.53634618 6.91919928 0.79143607 4.53006795 11.07668111 7.99047521 4.53262805 4.14379114 0.78582185 4.53618465 13.84918859 7.99349412 4.52535071 9.68902327 5.58641502 4.53390694 8.30690712 3.18334647 4.51961838 6.92062997 5.59624113 4.52174444 11.07952497 3.18672420 4.52978992 8.30115344 7.99270699 4.53046278 1.37355674 0.79380793 4.53021757 5.52803895 7.99846868 4.51901526 9.69023870 0.79065844 4.53662799 6.93325153 3.98354048 6.77977649 5.53685467 1.56403334 6.82844044 4.13412429 3.98513472 6.89727200 8.30672347 1.58042508 6.84269733 5.54297933 6.40991090 6.81021819 15.23320061 8.78966941 6.83494470 13.83414362 6.40425166 6.82709125 12.46217733 8.78510138 6.83478288 2.75193047 1.56578956 6.83709603 12.43936694 3.98744111 6.83819160 11.07417477 1.58353060 6.83863464 9.69474612 3.98414509 6.83493395 9.68993189 8.78036927 6.83690167 8.31099002 6.39026088 6.84003207 6.91887651 8.78647997 6.83174399 11.07185986 6.38736054 6.83895480 7.42078299 3.43010981 9.46279854 7.37010609 4.96049149 9.19695765 5.23148258 4.22570315 9.36439076 3.91415054 5.09910504 9.29661236 6.89448868 4.23388260 9.66505328 4.25326106 4.18948510 9.16155235 8.58872563 4.40687830 11.74287266 6.48896712 5.66766591 12.33606390 7.14748020 4.42284873 11.94922554 -------------------------------------------------------------------------------------------------------- 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) : 0.4217790E+04 (-0.2538371E+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] -14400.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114726 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400478.39794863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82845068 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00230392 eigenvalues EBANDS = 2459.69827891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.79002784 eV energy without entropy = 4217.79233176 energy(sigma->0) = 4217.79079581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323874E+04 (-0.3926094E+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] -14400.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114726 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400478.39794863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82845068 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00457607 eigenvalues EBANDS = -1864.18266038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.08403146 eV energy without entropy = -106.08860753 energy(sigma->0) = -106.08555682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3207784E+03 (-0.3002931E+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] -14400.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114726 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400478.39794863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82845068 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01487437 eigenvalues EBANDS = -2184.97138492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86245770 eV energy without entropy = -426.87733207 energy(sigma->0) = -426.86741583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8515006E+01 (-0.8406831E+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] -14400.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011048 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114726 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400478.39794863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82845068 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01502069 eigenvalues EBANDS = -2193.48653719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37746365 eV energy without entropy = -435.39248435 energy(sigma->0) = -435.38247055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2904479E+00 (-0.2897708E+00) number of electron 674.0000008 magnetization 69.8801525 augmentation part 188.3550625 magnetization 53.6146269 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14400.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99980E+01 rms(broyden)= 0.99976E+01 rms(prec ) = 0.10072E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114726 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400478.39794863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82845068 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01503811 eigenvalues EBANDS = -2193.77700248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66791152 eV energy without entropy = -435.68294963 energy(sigma->0) = -435.67292422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4607834E+02 (-0.1075442E+02) number of electron 674.0000008 magnetization 67.2374236 augmentation part 199.6620343 magnetization 50.8929447 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.896085 electrons x Angstroem Tr[quadrupol] -14387.481751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023491 eV added-field ion interaction 45.475879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73616E+01 rms(broyden)= 0.73608E+01 rms(prec ) = 0.79288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.10458284 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399619.73653792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.67293197 PAW double counting = 52106.79310268 -50398.86993214 entropy T*S EENTRO = 0.00815046 eigenvalues EBANDS = -2966.73234520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.58956747 eV energy without entropy = -389.59771793 energy(sigma->0) = -389.59228429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.4364823E+03 (-0.4606046E+02) number of electron 674.0000008 magnetization 65.7603654 augmentation part 181.2018740 magnetization 44.9665708 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -6.904210 electrons x Angstroem Tr[quadrupol] -14403.310562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.394524 eV added-field ion interaction -226.788378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15068E+02 rms(broyden)= 0.15068E+02 rms(prec ) = 0.20371E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5860 1.0260 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1125.46929312 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400532.64955484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01110950 PAW double counting = 55839.06221718 -54162.08522455 entropy T*S EENTRO = -0.00228507 eigenvalues EBANDS = -2177.04789569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -826.07186052 eV energy without entropy = -826.06957545 energy(sigma->0) = -826.07109883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9978 total energy-change (2. order) : 0.3309187E+03 (-0.1133361E+02) number of electron 674.0000008 magnetization 62.7638839 augmentation part 195.2167273 magnetization 51.0790367 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.747593 electrons x Angstroem Tr[quadrupol] -14405.190302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089347 eV added-field ion interaction 46.976367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90549E+01 rms(broyden)= 0.90546E+01 rms(prec ) = 0.10226E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6242 1.3853 0.3340 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.53921564 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400290.26295236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.44157647 PAW double counting = 57747.19144934 -56094.28783756 entropy T*S EENTRO = -0.00514871 eigenvalues EBANDS = -2338.93995539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15317275 eV energy without entropy = -495.14802403 energy(sigma->0) = -495.15145651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.8325184E+02 (-0.7082913E+01) number of electron 674.0000009 magnetization 60.0072000 augmentation part 200.6701641 magnetization 49.6324277 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.373630 electrons x Angstroem Tr[quadrupol] -14381.322632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004084 eV added-field ion interaction -12.272926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56202E+01 rms(broyden)= 0.56200E+01 rms(prec ) = 0.74560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 1.7382 0.6486 0.3571 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.37518492 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399591.67235095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.05080489 PAW double counting = 60678.66027176 -59057.80553786 entropy T*S EENTRO = -0.02860189 eigenvalues EBANDS = -2868.65158165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90133095 eV energy without entropy = -411.87272905 energy(sigma->0) = -411.89179698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.2709064E+02 (-0.3832124E+01) number of electron 674.0000009 magnetization 58.1529655 augmentation part 200.1734793 magnetization 43.6602908 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.178289 electrons x Angstroem Tr[quadrupol] -14407.797712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.138813 eV added-field ion interaction -58.553753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39496E+01 rms(broyden)= 0.39494E+01 rms(prec ) = 0.55094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.8933 0.5806 0.5806 0.3453 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.95962945 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400210.49976693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.77387656 PAW double counting = 61373.07442845 -59746.81958118 entropy T*S EENTRO = -0.00282897 eigenvalues EBANDS = -2185.46692536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.81068814 eV energy without entropy = -384.80785917 energy(sigma->0) = -384.80974515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.1172962E+00 (-0.2125856E+01) number of electron 674.0000008 magnetization 56.5092047 augmentation part 200.3480793 magnetization 40.5108532 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.468583 electrons x Angstroem Tr[quadrupol] -14416.149387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006423 eV added-field ion interaction -19.586138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43307E+01 rms(broyden)= 0.43301E+01 rms(prec ) = 0.55509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.1577 0.6278 0.4471 0.4471 0.1248 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.05963371 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400373.93362516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.64043519 PAW double counting = 61908.63760524 -60284.79375197 entropy T*S EENTRO = -0.01591745 eigenvalues EBANDS = -2059.45825130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.69339191 eV energy without entropy = -384.67747446 energy(sigma->0) = -384.68808609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9977 total energy-change (2. order) : 0.1021148E+02 (-0.6557347E+00) number of electron 674.0000008 magnetization 55.6062764 augmentation part 200.4987395 magnetization 40.0681311 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.027313 electrons x Angstroem Tr[quadrupol] -14410.022163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.223142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27714E+01 rms(broyden)= 0.27713E+01 rms(prec ) = 0.34483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6491 2.0383 0.6218 0.6218 0.4406 0.4406 0.1244 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87531506 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400243.12814512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74139780 PAW double counting = 62612.44555240 -60996.72456216 entropy T*S EENTRO = -0.00836154 eigenvalues EBANDS = -2190.85358985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48191358 eV energy without entropy = -374.47355204 energy(sigma->0) = -374.47912640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.7069833E+00 (-0.3246257E+00) number of electron 674.0000008 magnetization 54.8333448 augmentation part 200.9480026 magnetization 38.6910622 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.351441 electrons x Angstroem Tr[quadrupol] -14403.869154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003613 eV added-field ion interaction 17.835474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22014E+01 rms(broyden)= 0.22014E+01 rms(prec ) = 0.28241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 2.0602 0.6227 0.6227 0.1245 0.4340 0.4340 0.3871 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48405521 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400092.43838039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72829013 PAW double counting = 62261.58753650 -60643.20224799 entropy T*S EENTRO = -0.00403811 eigenvalues EBANDS = -2359.10062550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.77493031 eV energy without entropy = -373.77089220 energy(sigma->0) = -373.77358427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.3274322E+00 (-0.1559149E+00) number of electron 674.0000008 magnetization 53.1140269 augmentation part 200.9924669 magnetization 37.5737284 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.434441 electrons x Angstroem Tr[quadrupol] -14399.448003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005522 eV added-field ion interaction 20.751480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13472E+01 rms(broyden)= 0.13471E+01 rms(prec ) = 0.15012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6428 2.1269 0.8349 0.8349 0.5633 0.4160 0.4160 0.1245 0.2597 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.39815300 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400002.78214204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.00076848 PAW double counting = 62277.03231093 -60658.98075670 entropy T*S EENTRO = -0.01441813 eigenvalues EBANDS = -2448.92675783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.10236246 eV energy without entropy = -374.08794433 energy(sigma->0) = -374.09755642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.5893478E+01 (-0.1547650E+00) number of electron 674.0000009 magnetization 50.7223020 augmentation part 201.1007250 magnetization 35.5061001 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.536399 electrons x Angstroem Tr[quadrupol] -14394.128115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008417 eV added-field ion interaction 35.223985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16204E+01 rms(broyden)= 0.16203E+01 rms(prec ) = 0.19563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 2.0364 0.9132 0.9132 0.6268 0.6268 0.3799 0.3799 0.1245 0.2449 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.86776294 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399897.64616708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91231091 PAW double counting = 62445.04141343 -60828.69383747 entropy T*S EENTRO = -0.01765959 eigenvalues EBANDS = -2568.63014360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.99584062 eV energy without entropy = -379.97818103 energy(sigma->0) = -379.98995409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.4044644E+01 (-0.1613084E+00) number of electron 674.0000009 magnetization 48.4676619 augmentation part 200.6709614 magnetization 33.2505179 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.543768 electrons x Angstroem Tr[quadrupol] -14395.221401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008650 eV added-field ion interaction 42.197499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13771E+01 rms(broyden)= 0.13771E+01 rms(prec ) = 0.16741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 1.5948 1.5948 0.9721 0.7247 0.7247 0.3784 0.3784 0.1245 0.3703 0.2621 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.84104403 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399941.03593462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.72705372 PAW double counting = 62386.20869921 -60767.21357777 entropy T*S EENTRO = -0.02053801 eigenvalues EBANDS = -2536.71771060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04048419 eV energy without entropy = -384.01994618 energy(sigma->0) = -384.03363818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10809 total energy-change (2. order) :-0.4014526E+01 (-0.1596178E+00) number of electron 674.0000009 magnetization 46.0248779 augmentation part 200.2701007 magnetization 30.9124348 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.514325 electrons x Angstroem Tr[quadrupol] -14396.293742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007739 eV added-field ion interaction 26.101747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92452E+00 rms(broyden)= 0.92448E+00 rms(prec ) = 0.10276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 1.9094 1.9094 0.9330 0.6919 0.6919 0.6400 0.3669 0.3669 0.1245 0.2600 0.2248 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.74620291 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399998.06931673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.75154818 PAW double counting = 62275.14240599 -60653.58470418 entropy T*S EENTRO = -0.00350122 eigenvalues EBANDS = -2467.20812491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.05501012 eV energy without entropy = -388.05150890 energy(sigma->0) = -388.05384304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.3198077E+01 (-0.8266144E-01) number of electron 674.0000009 magnetization 43.9241763 augmentation part 200.2338135 magnetization 29.3841018 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.606356 electrons x Angstroem Tr[quadrupol] -14395.419235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010756 eV added-field ion interaction 21.726624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68228E+00 rms(broyden)= 0.68226E+00 rms(prec ) = 0.76775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 2.0233 2.0233 0.9636 0.6803 0.6803 0.6743 0.3921 0.3921 0.4198 0.1245 0.2509 0.2448 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.36806247 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399990.40859704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.51273029 PAW double counting = 62285.43889506 -60664.13828662 entropy T*S EENTRO = -0.00617354 eigenvalues EBANDS = -2471.19019743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.25308696 eV energy without entropy = -391.24691343 energy(sigma->0) = -391.25102912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.3262607E+01 (-0.7134388E-01) number of electron 674.0000009 magnetization 41.3706444 augmentation part 200.3399333 magnetization 27.7132669 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.714789 electrons x Angstroem Tr[quadrupol] -14394.517877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014947 eV added-field ion interaction 38.407863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70459E+00 rms(broyden)= 0.70459E+00 rms(prec ) = 0.81658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.1651 2.1651 0.8788 0.8788 0.7252 0.7252 0.5961 0.3824 0.3824 0.1245 0.3046 0.2573 0.2300 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.04511141 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399952.04189501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.13717446 PAW double counting = 62254.77614215 -60633.97579285 entropy T*S EENTRO = -0.01048603 eigenvalues EBANDS = -2526.61642792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51569396 eV energy without entropy = -394.50520792 energy(sigma->0) = -394.51219861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.3078102E+01 (-0.8658024E-01) number of electron 674.0000009 magnetization 38.7546195 augmentation part 200.4602194 magnetization 26.2024993 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.822551 electrons x Angstroem Tr[quadrupol] -14393.460438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019794 eV added-field ion interaction 49.106567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73348E+00 rms(broyden)= 0.73347E+00 rms(prec ) = 0.84461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 2.2494 2.2494 1.0056 1.0056 0.7373 0.7373 0.4791 0.4791 0.3723 0.3723 0.1245 0.2706 0.2483 0.2238 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.73896892 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399912.38864815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.04933494 PAW double counting = 62162.79014517 -60541.90006473 entropy T*S EENTRO = -0.01409406 eigenvalues EBANDS = -2578.03991787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.59379595 eV energy without entropy = -397.57970189 energy(sigma->0) = -397.58909793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11489 total energy-change (2. order) :-0.2498211E+01 (-0.7778863E-01) number of electron 674.0000009 magnetization 35.1222283 augmentation part 200.4938828 magnetization 23.6203484 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.923044 electrons x Angstroem Tr[quadrupol] -14392.501642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024925 eV added-field ion interaction 52.352052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73640E+00 rms(broyden)= 0.73639E+00 rms(prec ) = 0.84309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.3940 2.3940 1.2580 1.2580 0.6936 0.6936 0.6370 0.6370 0.3750 0.3750 0.1245 0.3408 0.2516 0.2381 0.1888 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.97932163 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399885.85752322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42084795 PAW double counting = 62090.43060401 -60469.40071179 entropy T*S EENTRO = -0.01579342 eigenvalues EBANDS = -2608.81923150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.09200652 eV energy without entropy = -400.07621309 energy(sigma->0) = -400.08674204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.3199972E+01 (-0.1092203E+00) number of electron 674.0000009 magnetization 29.6129005 augmentation part 200.4086069 magnetization 19.3635848 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.975064 electrons x Angstroem Tr[quadrupol] -14391.518023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027814 eV added-field ion interaction 46.574785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73765E+00 rms(broyden)= 0.73764E+00 rms(prec ) = 0.86710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 4.0953 2.2323 1.4641 1.4641 0.6970 0.6970 0.6909 0.6909 0.5289 0.3767 0.3767 0.1245 0.3057 0.2547 0.2343 0.1885 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.19916639 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399872.27610469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.19199916 PAW double counting = 62027.85627014 -60406.61192528 entropy T*S EENTRO = -0.01741163 eigenvalues EBANDS = -2617.80445208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.29197816 eV energy without entropy = -403.27456653 energy(sigma->0) = -403.28617428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12742 total energy-change (2. order) :-0.4066016E+01 (-0.1823500E+00) number of electron 674.0000009 magnetization 26.0938913 augmentation part 200.2197214 magnetization 18.3801932 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.904564 electrons x Angstroem Tr[quadrupol] -14391.825987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023937 eV added-field ion interaction 40.508464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85989E+00 rms(broyden)= 0.85987E+00 rms(prec ) = 0.10244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 4.6497 2.3510 1.5201 1.5201 0.7034 0.7034 0.6976 0.6976 0.5545 0.3755 0.3755 0.1245 0.3105 0.2549 0.2335 0.2046 0.1886 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.13672108 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399877.12689819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28757530 PAW double counting = 61931.98855312 -60310.31699468 entropy T*S EENTRO = -0.03043996 eigenvalues EBANDS = -2608.46699019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35799369 eV energy without entropy = -407.32755372 energy(sigma->0) = -407.34784703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.1485215E+01 (-0.6404864E-01) number of electron 674.0000009 magnetization 25.7577522 augmentation part 200.1172666 magnetization 19.6718578 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.801160 electrons x Angstroem Tr[quadrupol] -14392.926117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018777 eV added-field ion interaction 35.877784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77543E+00 rms(broyden)= 0.77543E+00 rms(prec ) = 0.90951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 4.5964 2.3295 1.5078 1.5078 0.7030 0.7030 0.6974 0.6974 0.5641 0.3754 0.3754 0.1245 0.3121 0.2549 0.2333 0.2178 0.1884 0.1931 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.51120142 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399891.72075004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15259844 PAW double counting = 61847.15974563 -60225.02218394 entropy T*S EENTRO = -0.02347873 eigenvalues EBANDS = -2590.07082125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84320864 eV energy without entropy = -408.81972991 energy(sigma->0) = -408.83538240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) :-0.6810778E-01 (-0.3144513E-02) number of electron 674.0000009 magnetization 26.1101934 augmentation part 200.1099500 magnetization 20.1762809 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.789522 electrons x Angstroem Tr[quadrupol] -14393.068753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018236 eV added-field ion interaction 35.356604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75827E+00 rms(broyden)= 0.75827E+00 rms(prec ) = 0.88809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7998 4.5758 2.3250 1.5037 1.5037 0.7035 0.7035 0.6980 0.6980 0.5679 0.3285 0.3752 0.3752 0.1245 0.3131 0.2551 0.2313 0.2256 0.1884 0.1934 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.99056292 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399893.37447642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10320227 PAW double counting = 61839.23741054 -60217.06544817 entropy T*S EENTRO = -0.02284242 eigenvalues EBANDS = -2587.95020498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91131642 eV energy without entropy = -408.88847400 energy(sigma->0) = -408.90370228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) : 0.1869319E+00 (-0.6562443E-03) number of electron 674.0000009 magnetization 26.2687692 augmentation part 200.1157506 magnetization 20.1561988 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.802471 electrons x Angstroem Tr[quadrupol] -14392.910844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018839 eV added-field ion interaction 35.936494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76264E+00 rms(broyden)= 0.76264E+00 rms(prec ) = 0.89552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 4.5477 2.3300 1.5000 1.5000 0.8021 0.7050 0.7050 0.6959 0.6959 0.5668 0.3750 0.3750 0.1245 0.3095 0.2496 0.2496 0.2550 0.2337 0.2043 0.1887 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.56985050 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399891.37375634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27285959 PAW double counting = 61845.20713857 -60223.05437817 entropy T*S EENTRO = -0.02395830 eigenvalues EBANDS = -2590.49262024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72438456 eV energy without entropy = -408.70042626 energy(sigma->0) = -408.71639846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) : 0.8462613E-01 (-0.1824952E-03) number of electron 674.0000009 magnetization 27.5719458 augmentation part 200.1172339 magnetization 21.3747620 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.808549 electrons x Angstroem Tr[quadrupol] -14392.849891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019125 eV added-field ion interaction 36.208669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75848E+00 rms(broyden)= 0.75848E+00 rms(prec ) = 0.89003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 4.5409 2.3088 1.9356 1.4837 1.4837 0.7095 0.7095 0.6978 0.6978 0.5505 0.4532 0.4532 0.3771 0.3771 0.1245 0.3133 0.2544 0.2509 0.2352 0.1885 0.1981 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.84173845 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399890.62675066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.34805923 PAW double counting = 61846.60966477 -60224.45221213 entropy T*S EENTRO = -0.02453084 eigenvalues EBANDS = -2591.50620709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63975844 eV energy without entropy = -408.61522760 energy(sigma->0) = -408.63158149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12741 total energy-change (2. order) : 0.4505493E+00 (-0.2554886E-02) number of electron 674.0000009 magnetization 30.0691861 augmentation part 200.1378144 magnetization 23.1692578 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.858778 electrons x Angstroem Tr[quadrupol] -14392.379237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021575 eV added-field ion interaction 38.458021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74147E+00 rms(broyden)= 0.74147E+00 rms(prec ) = 0.86355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 4.6024 3.7970 2.3014 1.4658 1.4658 0.7273 0.7273 0.6654 0.6654 0.7041 0.7041 0.5560 0.3751 0.3751 0.1245 0.3240 0.2836 0.2527 0.2504 0.2344 0.1885 0.1990 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.08864036 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399884.53616883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75228957 PAW double counting = 61860.76804789 -60238.65900657 entropy T*S EENTRO = -0.02767925 eigenvalues EBANDS = -2599.74581217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.18920916 eV energy without entropy = -408.16152991 energy(sigma->0) = -408.17998274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15359 total energy-change (2. order) : 0.4314104E+00 (-0.7432092E-02) number of electron 674.0000009 magnetization 36.3339693 augmentation part 200.1700849 magnetization 28.0319433 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.930634 electrons x Angstroem Tr[quadrupol] -14391.459724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025337 eV added-field ion interaction 41.675924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73964E+00 rms(broyden)= 0.73964E+00 rms(prec ) = 0.85862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 6.3619 4.7371 2.3221 1.4294 1.4294 0.8334 0.8334 0.7153 0.7153 0.7076 0.7076 0.5538 0.3746 0.3746 0.1245 0.3179 0.3179 0.2728 0.2533 0.2347 0.2011 0.1885 0.1943 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.30278220 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399873.28635950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30249022 PAW double counting = 61881.44509851 -60259.35991806 entropy T*S EENTRO = -0.02487138 eigenvalues EBANDS = -2614.30750055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.75779872 eV energy without entropy = -407.73292734 energy(sigma->0) = -407.74950826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17276 total energy-change (2. order) : 0.9528247E+00 (-0.3027101E-01) number of electron 674.0000009 magnetization 30.0210924 augmentation part 200.1806491 magnetization 19.6116688 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.093058 electrons x Angstroem Tr[quadrupol] -14389.231444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034953 eV added-field ion interaction 48.949647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80181E+00 rms(broyden)= 0.80179E+00 rms(prec ) = 0.88659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 5.5342 2.2290 1.8454 1.8454 1.4167 1.4167 0.8384 0.8384 0.7152 0.7152 0.6974 0.6974 0.6040 0.3748 0.3748 0.3599 0.1245 0.3077 0.2570 0.2535 0.2347 0.1992 0.1883 0.1883 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.56688946 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399845.90298534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.82147513 PAW double counting = 61916.79595719 -60294.61796019 entropy T*S EENTRO = -0.00124657 eigenvalues EBANDS = -2649.63758350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.80497399 eV energy without entropy = -406.80372742 energy(sigma->0) = -406.80455847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16509 total energy-change (2. order) :-0.2453656E+01 (-0.2864345E-01) number of electron 674.0000009 magnetization 19.9716809 augmentation part 200.1418694 magnetization 11.2671215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.906511 electrons x Angstroem Tr[quadrupol] -14391.870390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024041 eV added-field ion interaction 40.595646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63417E+00 rms(broyden)= 0.63417E+00 rms(prec ) = 0.71097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 8.3848 2.2206 2.2206 2.1589 1.4387 1.4387 0.9783 0.9783 0.7120 0.7120 0.6703 0.6703 0.5614 0.5614 0.3748 0.3748 0.3582 0.1245 0.3052 0.2530 0.2530 0.2348 0.1989 0.1885 0.1699 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.22379999 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399881.32509692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10058306 PAW double counting = 61862.95807649 -60240.70408544 entropy T*S EENTRO = -0.01590145 eigenvalues EBANDS = -2605.66648591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25863035 eV energy without entropy = -409.24272890 energy(sigma->0) = -409.25332986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17772 total energy-change (2. order) :-0.3375487E+01 (-0.1283996E+00) number of electron 674.0000009 magnetization 11.2849075 augmentation part 200.0149131 magnetization 7.0661241 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.581635 electrons x Angstroem Tr[quadrupol] -14397.795049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009897 eV added-field ion interaction 45.136058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60465E+00 rms(broyden)= 0.60461E+00 rms(prec ) = 0.61164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 10.6779 2.5012 2.5012 2.1145 1.4959 1.4959 1.0641 1.0641 0.7116 0.7116 0.6857 0.6857 0.5659 0.5659 0.3749 0.3749 0.3692 0.1245 0.3144 0.2788 0.2554 0.2471 0.2353 0.1990 0.1885 0.1699 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.77835600 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399949.04300585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91848216 PAW double counting = 61765.83444119 -60143.31072074 entropy T*S EENTRO = -0.02065422 eigenvalues EBANDS = -2542.96149619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63411782 eV energy without entropy = -412.61346360 energy(sigma->0) = -412.62723308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17338 total energy-change (2. order) :-0.2053684E+01 (-0.4181999E-01) number of electron 674.0000009 magnetization 5.7993641 augmentation part 199.9539498 magnetization 4.0295848 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.153511 electrons x Angstroem Tr[quadrupol] -14401.192528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction 6.416538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45554E+00 rms(broyden)= 0.45553E+00 rms(prec ) = 0.46329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 13.0217 2.4462 2.4462 2.1189 1.5421 1.5421 1.0727 1.0727 0.7114 0.7114 0.6671 0.6671 0.5805 0.5805 0.3749 0.3749 0.3818 0.1245 0.3078 0.3030 0.3030 0.2530 0.2530 0.2345 0.1989 0.1885 0.1701 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06804391 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400007.27146606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84612443 PAW double counting = 61721.49030218 -60099.00159355 entropy T*S EENTRO = 0.01273609 eigenvalues EBANDS = -2446.00242859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68780175 eV energy without entropy = -414.70053785 energy(sigma->0) = -414.69204712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16248 total energy-change (2. order) :-0.1014481E+01 (-0.1663065E-01) number of electron 674.0000008 magnetization 4.2183742 augmentation part 199.9518427 magnetization 3.2434106 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.011754 electrons x Angstroem Tr[quadrupol] -14403.922050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.806935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35674E+00 rms(broyden)= 0.35673E+00 rms(prec ) = 0.38866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 13.6384 2.4020 2.4020 2.1079 1.5651 1.5651 1.0548 1.0548 0.7115 0.7115 0.6711 0.6711 0.5842 0.5842 0.3750 0.3750 0.3660 0.3287 0.3287 0.1245 0.3052 0.2549 0.2549 0.2322 0.2265 0.1989 0.1885 0.1832 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84525621 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400041.59381441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83777271 PAW double counting = 61692.52338447 -60070.09679814 entropy T*S EENTRO = 0.00930740 eigenvalues EBANDS = -2404.39787041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70228235 eV energy without entropy = -415.71158975 energy(sigma->0) = -415.70538481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13658 total energy-change (2. order) :-0.4391241E-01 (-0.2311793E-02) number of electron 674.0000008 magnetization 4.9239111 augmentation part 199.9577898 magnetization 4.2900560 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.060777 electrons x Angstroem Tr[quadrupol] -14404.653576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -4.897781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34426E+00 rms(broyden)= 0.34425E+00 rms(prec ) = 0.39054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 13.7484 2.4884 2.4884 2.0098 1.6058 1.6058 0.9887 0.9887 0.7217 0.7217 0.6924 0.6924 0.6476 0.6476 0.6103 0.6103 0.3749 0.3749 0.3572 0.1245 0.3145 0.2945 0.2547 0.2489 0.2351 0.1989 0.1885 0.1701 0.1843 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.75430607 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400050.73996897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79095476 PAW double counting = 61692.17233875 -60069.84271390 entropy T*S EENTRO = 0.00857971 eigenvalues EBANDS = -2391.06017101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74619476 eV energy without entropy = -415.75477447 energy(sigma->0) = -415.74905466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13081 total energy-change (2. order) :-0.1750469E+00 (-0.1886337E-02) number of electron 674.0000008 magnetization 4.7309019 augmentation part 199.9699238 magnetization 3.9986969 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.054164 electrons x Angstroem Tr[quadrupol] -14404.306012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -4.688037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29937E+00 rms(broyden)= 0.29937E+00 rms(prec ) = 0.34108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 15.9647 2.5378 2.5378 1.9737 1.9737 1.5489 1.2323 1.2323 0.8922 0.8922 0.7124 0.7124 0.6030 0.6030 0.5908 0.5908 0.3749 0.3749 0.4502 0.3650 0.1245 0.3079 0.2878 0.2541 0.2496 0.2349 0.1989 0.1885 0.1831 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96407178 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400042.66099810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56996224 PAW double counting = 61728.70904134 -60106.67605824 entropy T*S EENTRO = 0.00691389 eigenvalues EBANDS = -2399.00465440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92124164 eV energy without entropy = -415.92815553 energy(sigma->0) = -415.92354627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15209 total energy-change (2. order) :-0.4412806E+00 (-0.5890638E-02) number of electron 674.0000009 magnetization 1.7794847 augmentation part 200.0064976 magnetization 1.1177815 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.122700 electrons x Angstroem Tr[quadrupol] -14404.167757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -10.620031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21959E+00 rms(broyden)= 0.21959E+00 rms(prec ) = 0.23713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 19.3708 2.2504 2.2504 2.2400 2.2400 1.3669 1.3669 1.4164 0.9067 0.9067 0.7119 0.7119 0.6319 0.6319 0.5856 0.5856 0.5745 0.3749 0.3749 0.3640 0.1245 0.3316 0.3029 0.2732 0.2544 0.2484 0.2350 0.1989 0.1885 0.1831 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.03172373 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400030.88604379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92577646 PAW double counting = 61792.08624503 -60170.70695819 entropy T*S EENTRO = 0.00514704 eigenvalues EBANDS = -2403.98889240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36252228 eV energy without entropy = -416.36766932 energy(sigma->0) = -416.36423796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14606 total energy-change (2. order) :-0.1667577E+00 (-0.4096606E-02) number of electron 674.0000009 magnetization 0.5937527 augmentation part 200.0553103 magnetization 0.5159955 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.214204 electrons x Angstroem Tr[quadrupol] -14405.062996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -17.900842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17459E+00 rms(broyden)= 0.17459E+00 rms(prec ) = 0.19319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 21.2257 2.3759 2.3759 2.1171 2.1171 1.5051 1.4358 1.4358 0.9463 0.9463 0.7124 0.7124 0.6760 0.6760 0.5670 0.5670 0.5686 0.5041 0.3749 0.3749 0.1245 0.3499 0.3233 0.3016 0.2349 0.2576 0.2540 0.2479 0.1989 0.1885 0.1831 0.1700 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.75001083 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400033.07372089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57604652 PAW double counting = 61780.50600728 -60159.34867682 entropy T*S EENTRO = 0.00477407 eigenvalues EBANDS = -2394.11420086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52928002 eV energy without entropy = -416.53405410 energy(sigma->0) = -416.53087138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12311 total energy-change (2. order) :-0.4891851E-01 (-0.1139216E-02) number of electron 674.0000009 magnetization 0.5408331 augmentation part 200.0749310 magnetization 0.6975014 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.228664 electrons x Angstroem Tr[quadrupol] -14405.318661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -18.427055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17840E+00 rms(broyden)= 0.17840E+00 rms(prec ) = 0.20576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 21.6731 2.4703 2.4703 2.1136 2.1136 1.5510 1.4644 1.4644 0.9580 0.9580 0.7128 0.7128 0.7061 0.7061 0.5366 0.5366 0.5569 0.5569 0.3749 0.3749 0.3709 0.3709 0.1245 0.3079 0.2881 0.2350 0.2536 0.2536 0.2459 0.1989 0.1885 0.1831 0.1699 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.22361062 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400029.79441752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44993332 PAW double counting = 61772.57616632 -60151.45597610 entropy T*S EENTRO = 0.00436329 eigenvalues EBANDS = -2396.75235829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57819854 eV energy without entropy = -416.58256182 energy(sigma->0) = -416.57965297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.6183312E-01 (-0.3832420E-03) number of electron 674.0000009 magnetization 0.5616129 augmentation part 200.0806253 magnetization 0.7271056 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.212213 electrons x Angstroem Tr[quadrupol] -14405.065938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001317 eV added-field ion interaction -16.468156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16306E+00 rms(broyden)= 0.16306E+00 rms(prec ) = 0.19202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 21.9044 2.5446 2.5446 2.1310 2.1310 1.5522 1.4681 1.4681 0.9710 0.9710 0.7135 0.7135 0.7730 0.7730 0.5660 0.5660 0.5703 0.5703 0.5375 0.3749 0.3749 0.3604 0.1245 0.3214 0.3005 0.2708 0.2544 0.2488 0.2350 0.2304 0.1989 0.1885 0.1831 0.1699 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18272160 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400020.49724652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33753488 PAW double counting = 61779.28699559 -60158.21521458 entropy T*S EENTRO = 0.00403852 eigenvalues EBANDS = -2407.90934099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64003166 eV energy without entropy = -416.64407019 energy(sigma->0) = -416.64137784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.8116577E-01 (-0.3498793E-03) number of electron 674.0000009 magnetization 0.6891777 augmentation part 200.0902201 magnetization 0.8506531 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.190771 electrons x Angstroem Tr[quadrupol] -14404.707903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001065 eV added-field ion interaction -14.804239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15249E+00 rms(broyden)= 0.15249E+00 rms(prec ) = 0.18087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 22.1948 2.6352 2.6352 2.1605 2.1605 1.6285 1.4476 1.4476 1.0186 1.0186 0.9359 0.9359 0.7129 0.7129 0.5991 0.5991 0.5942 0.5942 0.5740 0.3749 0.3749 0.1245 0.3508 0.3508 0.3054 0.2877 0.2533 0.2533 0.2350 0.2446 0.1989 0.1885 0.1832 0.1699 0.1678 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.84689107 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -400009.67519307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20480948 PAW double counting = 61784.35816640 -60163.32741990 entropy T*S EENTRO = 0.00377712 eigenvalues EBANDS = -2420.30270837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72119743 eV energy without entropy = -416.72497455 energy(sigma->0) = -416.72245647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) :-0.1288438E+00 (-0.8573715E-03) number of electron 674.0000009 magnetization 0.8144146 augmentation part 200.1095327 magnetization 0.9407398 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.149372 electrons x Angstroem Tr[quadrupol] -14403.904983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -10.700219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11546E+00 rms(broyden)= 0.11546E+00 rms(prec ) = 0.13473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 22.3011 2.6146 2.6146 2.1714 2.1714 1.9170 1.4630 1.4630 1.0872 1.0872 0.9330 0.9330 0.7125 0.7125 0.6003 0.6003 0.5840 0.5840 0.5727 0.3749 0.3749 0.4347 0.1245 0.3460 0.3460 0.3051 0.2830 0.2543 0.2349 0.2497 0.2435 0.1989 0.1885 0.1831 0.1700 0.1677 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95132365 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399985.60068591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97128899 PAW double counting = 61790.75732114 -60169.77311274 entropy T*S EENTRO = 0.00270293 eigenvalues EBANDS = -2448.32935914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85004125 eV energy without entropy = -416.85274417 energy(sigma->0) = -416.85094222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.1338047E+00 (-0.5625223E-03) number of electron 674.0000009 magnetization 1.1224900 augmentation part 200.1253872 magnetization 1.1981262 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.099706 electrons x Angstroem Tr[quadrupol] -14403.109785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -6.844903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89375E-01 rms(broyden)= 0.89374E-01 rms(prec ) = 0.10334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 22.3038 2.6032 2.4820 2.4820 2.1737 2.1737 1.5270 1.5270 1.0934 1.0934 0.9375 0.9375 0.7124 0.7124 0.6014 0.6014 0.6254 0.6254 0.6069 0.6069 0.3749 0.3749 0.3725 0.3725 0.1245 0.3103 0.2994 0.2768 0.2538 0.2507 0.2350 0.2417 0.1989 0.1885 0.1831 0.1699 0.1677 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80700093 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399963.80731680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75754867 PAW double counting = 61791.54752769 -60170.56264227 entropy T*S EENTRO = 0.00233960 eigenvalues EBANDS = -2473.89878363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98384597 eV energy without entropy = -416.98618557 energy(sigma->0) = -416.98462584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) :-0.1967996E+00 (-0.9226350E-03) number of electron 674.0000009 magnetization 1.2959570 augmentation part 200.1470834 magnetization 1.2526959 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.012571 electrons x Angstroem Tr[quadrupol] -14401.810778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.788018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62000E-01 rms(broyden)= 0.61998E-01 rms(prec ) = 0.68972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 22.3051 2.6644 2.6080 2.6080 2.1756 2.1756 1.5903 1.5903 1.1150 1.1150 0.9048 0.9048 0.7127 0.7127 0.7398 0.7398 0.6076 0.6076 0.6211 0.6211 0.5097 0.3749 0.3749 0.1245 0.3489 0.3410 0.3090 0.2979 0.2750 0.2541 0.2499 0.2349 0.2413 0.1989 0.1885 0.1831 0.1699 0.1676 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86417243 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399932.13416518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47185166 PAW double counting = 61791.57709321 -60170.57990709 entropy T*S EENTRO = 0.00190628 eigenvalues EBANDS = -2511.55207671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18064557 eV energy without entropy = -417.18255185 energy(sigma->0) = -417.18128100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12003 total energy-change (2. order) :-0.1257386E+00 (-0.6599470E-03) number of electron 674.0000009 magnetization 1.1229932 augmentation part 200.1661494 magnetization 0.9874840 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.066383 electrons x Angstroem Tr[quadrupol] -14400.596249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 3.566969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49886E-01 rms(broyden)= 0.49883E-01 rms(prec ) = 0.52318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 22.3569 2.9403 2.9403 2.1815 2.1815 2.2751 1.7443 1.7443 1.2782 1.2782 0.8990 0.8990 0.8560 0.8560 0.7127 0.7127 0.6017 0.6017 0.6147 0.6147 0.5616 0.3749 0.3749 0.3660 0.3660 0.1245 0.3328 0.3051 0.2878 0.2661 0.2541 0.2499 0.2349 0.2409 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21903529 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399905.10095493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27890449 PAW double counting = 61792.37539013 -60171.38901326 entropy T*S EENTRO = 0.00183088 eigenvalues EBANDS = -2542.86205664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30638421 eV energy without entropy = -417.30821508 energy(sigma->0) = -417.30699450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.6329855E-01 (-0.8292747E-03) number of electron 674.0000009 magnetization 0.9346126 augmentation part 200.1894089 magnetization 0.7678634 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.154961 electrons x Angstroem Tr[quadrupol] -14399.019386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 4.627788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43169E-01 rms(broyden)= 0.43165E-01 rms(prec ) = 0.44393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 22.3420 5.0777 2.1795 2.1795 2.2552 2.2552 2.1874 1.5232 1.3630 1.3630 1.2394 0.8564 0.8564 0.7126 0.7126 0.8582 0.6012 0.6012 0.6332 0.6332 0.5624 0.5624 0.3749 0.3749 0.1245 0.3607 0.3607 0.3170 0.3026 0.2856 0.2598 0.2539 0.2499 0.2349 0.2405 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.27928036 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399873.43083482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13651578 PAW double counting = 61797.18880376 -60176.27447865 entropy T*S EENTRO = 0.00193766 eigenvalues EBANDS = -2575.44138667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36968275 eV energy without entropy = -417.37162041 energy(sigma->0) = -417.37032864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12282 total energy-change (2. order) :-0.2525456E-01 (-0.8451760E-03) number of electron 674.0000009 magnetization 0.7701444 augmentation part 200.2051669 magnetization 0.5920613 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.210007 electrons x Angstroem Tr[quadrupol] -14398.043924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001290 eV added-field ion interaction 15.043791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59560E-01 rms(broyden)= 0.59558E-01 rms(prec ) = 0.68132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 22.3542 7.2332 2.4929 2.4929 2.1797 2.1797 2.1136 1.4180 1.4180 1.3061 1.3061 0.8706 0.8706 0.7126 0.7126 0.8306 0.5996 0.5996 0.6354 0.6354 0.6250 0.6250 0.3749 0.3749 0.3888 0.1245 0.3551 0.3306 0.3072 0.2964 0.2732 0.2533 0.2533 0.2349 0.2467 0.2400 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.69469566 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399843.63083567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04420722 PAW double counting = 61805.03108464 -60184.19231992 entropy T*S EENTRO = 0.00176413 eigenvalues EBANDS = -2615.51401322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39493732 eV energy without entropy = -417.39670145 energy(sigma->0) = -417.39552536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) :-0.7182881E-01 (-0.4911036E-03) number of electron 674.0000009 magnetization 0.5539078 augmentation part 200.2111198 magnetization 0.3898616 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.263046 electrons x Angstroem Tr[quadrupol] -14396.969407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002024 eV added-field ion interaction 11.779805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41522E-01 rms(broyden)= 0.41520E-01 rms(prec ) = 0.43865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 22.4787 8.0189 2.4504 2.4504 2.4476 2.1813 2.1813 1.4599 1.4599 1.2509 1.2509 0.8864 0.8864 0.8995 0.8995 0.7127 0.7127 0.6000 0.6000 0.6096 0.6096 0.5908 0.5425 0.3749 0.3749 0.1245 0.3649 0.3649 0.3262 0.3040 0.2899 0.2710 0.2543 0.2505 0.2349 0.2431 0.2391 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.42997575 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399826.74345467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94167403 PAW double counting = 61811.74817714 -60190.95162483 entropy T*S EENTRO = 0.00158766 eigenvalues EBANDS = -2629.06358104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46676613 eV energy without entropy = -417.46835379 energy(sigma->0) = -417.46729535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.7477925E-01 (-0.2510758E-03) number of electron 674.0000009 magnetization 0.2450584 augmentation part 200.2067721 magnetization 0.1326295 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.260655 electrons x Angstroem Tr[quadrupol] -14396.652041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001988 eV added-field ion interaction 7.784253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34058E-01 rms(broyden)= 0.34057E-01 rms(prec ) = 0.36503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 22.6382 8.5725 2.5579 2.4659 2.4659 2.1803 2.1803 1.4504 1.4504 1.3665 1.3665 1.0005 1.0005 0.8826 0.8826 0.7127 0.7127 0.6010 0.6010 0.6181 0.6181 0.5903 0.5903 0.4788 0.3749 0.3749 0.1245 0.3595 0.3595 0.3263 0.3042 0.2889 0.2696 0.2539 0.2509 0.2349 0.2426 0.2389 0.1989 0.1885 0.1831 0.1699 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.43446006 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399824.47679545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87089147 PAW double counting = 61816.23412867 -60195.46820926 entropy T*S EENTRO = 0.00145805 eigenvalues EBANDS = -2627.30795875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54154538 eV energy without entropy = -417.54300343 energy(sigma->0) = -417.54203139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.4849282E-01 (-0.2667938E-03) number of electron 674.0000009 magnetization -0.0508635 augmentation part 200.1996406 magnetization -0.0930227 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.236133 electrons x Angstroem Tr[quadrupol] -14396.604794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 5.642864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29476E-01 rms(broyden)= 0.29475E-01 rms(prec ) = 0.34086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 23.2847 7.3236 2.9472 2.1441 2.1441 2.0307 1.9387 1.9387 1.2237 1.2237 0.8912 0.8912 0.7673 0.7673 0.5937 0.5937 0.6766 0.5786 0.5786 0.5287 0.4722 0.3804 0.3693 0.1406 0.3333 0.3213 0.1677 0.1681 0.1701 0.1827 0.1943 0.2061 0.3009 0.2905 0.2690 0.2630 0.2334 0.2399 0.2442 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29342809 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399826.12288651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83853928 PAW double counting = 61817.02188838 -60196.26129048 entropy T*S EENTRO = 0.00118664 eigenvalues EBANDS = -2623.53138343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59003819 eV energy without entropy = -417.59122483 energy(sigma->0) = -417.59043374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) : 0.1363770E-02 (-0.3051280E-03) number of electron 674.0000009 magnetization 0.1017034 augmentation part 200.1815938 magnetization 0.1312094 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.190150 electrons x Angstroem Tr[quadrupol] -14397.032161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001058 eV added-field ion interaction 4.544006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15594E-01 rms(broyden)= 0.15591E-01 rms(prec ) = 0.16671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 23.0323 8.2607 2.9741 2.1669 2.1669 2.0784 2.0784 1.9376 1.2376 1.2376 0.8923 0.8923 0.7793 0.7793 0.6013 0.6013 0.6744 0.5972 0.5972 0.5928 0.4456 0.4456 0.3710 0.3591 0.3345 0.1487 0.1701 0.1678 0.1678 0.1826 0.1950 0.2098 0.3049 0.2999 0.2857 0.2699 0.2308 0.2498 0.2498 0.2504 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19514318 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399837.68391673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89268544 PAW double counting = 61808.41240012 -60187.55855030 entropy T*S EENTRO = 0.00161071 eigenvalues EBANDS = -2611.01852667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58867442 eV energy without entropy = -417.59028513 energy(sigma->0) = -417.58921133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.3129909E-01 (-0.6730657E-04) number of electron 674.0000009 magnetization 0.1941737 augmentation part 200.1771441 magnetization 0.1886731 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.191900 electrons x Angstroem Tr[quadrupol] -14396.914845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction 4.585835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99782E-02 rms(broyden)= 0.99777E-02 rms(prec ) = 0.10872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 22.7597 9.3593 2.9902 2.1812 2.1812 2.2022 2.2022 1.8100 1.3180 1.3180 1.0365 0.8946 0.8946 0.8207 0.6122 0.6122 0.6912 0.6912 0.6031 0.6031 0.4546 0.4546 0.3993 0.3610 0.3610 0.1551 0.1701 0.1678 0.1678 0.1825 0.1955 0.3151 0.3050 0.2147 0.2893 0.2765 0.2289 0.2476 0.2476 0.2407 0.2501 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23695302 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399836.65454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86942207 PAW double counting = 61808.72803217 -60187.85196202 entropy T*S EENTRO = 0.00150321 eigenvalues EBANDS = -2612.11985630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61997351 eV energy without entropy = -417.62147672 energy(sigma->0) = -417.62047458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.3381751E-01 (-0.6903629E-04) number of electron 674.0000009 magnetization 0.1192242 augmentation part 200.1715354 magnetization 0.0876530 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.187341 electrons x Angstroem Tr[quadrupol] -14397.284085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction 12.302211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10411E-01 rms(broyden)= 0.10411E-01 rms(prec ) = 0.11387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 22.8528 9.8383 2.9910 2.1705 2.1705 2.1953 2.1953 1.8115 1.3962 1.3962 0.8965 0.8965 1.0142 0.9029 0.6224 0.6224 0.7084 0.7084 0.5937 0.5937 0.5294 0.5294 0.4114 0.3744 0.3744 0.3420 0.1449 0.3180 0.1701 0.1681 0.1677 0.1827 0.1947 0.2055 0.2997 0.2897 0.2719 0.2719 0.2323 0.2507 0.2489 0.2437 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95337973 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399838.08398627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84445793 PAW double counting = 61808.13919040 -60187.24260773 entropy T*S EENTRO = 0.00152743 eigenvalues EBANDS = -2618.43623234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65379102 eV energy without entropy = -417.65531845 energy(sigma->0) = -417.65430016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.2516190E-01 (-0.2192233E-04) number of electron 674.0000009 magnetization 0.0291168 augmentation part 200.1729493 magnetization 0.0091521 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.176888 electrons x Angstroem Tr[quadrupol] -14397.150373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000915 eV added-field ion interaction 8.449223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77115E-02 rms(broyden)= 0.77110E-02 rms(prec ) = 0.97378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 22.9162 10.6447 2.9483 2.1702 2.1702 2.3254 2.3254 1.8040 1.4990 1.4990 1.1086 1.1086 0.8909 0.8909 0.6112 0.6112 0.7057 0.7057 0.6553 0.6217 0.6217 0.4624 0.4624 0.4131 0.3695 0.3695 0.1475 0.3313 0.1702 0.1681 0.1676 0.1827 0.1948 0.2066 0.3131 0.3003 0.2892 0.2704 0.2704 0.2311 0.2504 0.2438 0.2438 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.10050221 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399838.61944528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81650162 PAW double counting = 61807.00037235 -60186.10887542 entropy T*S EENTRO = 0.00150705 eigenvalues EBANDS = -2614.03999530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67895292 eV energy without entropy = -417.68045998 energy(sigma->0) = -417.67945527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.3682506E-01 (-0.3636023E-04) number of electron 674.0000009 magnetization 0.0422193 augmentation part 200.1759622 magnetization 0.0382567 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.162757 electrons x Angstroem Tr[quadrupol] -14397.381288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000775 eV added-field ion interaction 12.144654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11954E-01 rms(broyden)= 0.11954E-01 rms(prec ) = 0.17418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 17.7722 8.3413 2.4097 2.4097 2.7205 2.1516 2.1516 1.7015 1.3813 1.3813 0.6909 0.6909 0.7448 0.5745 0.5745 0.6893 0.6404 0.6404 0.5558 0.5558 0.4416 0.4416 0.3840 0.3594 0.3272 0.1470 0.1701 0.1676 0.1676 0.1831 0.2104 0.1986 0.3055 0.2957 0.2863 0.2778 0.2519 0.2473 0.2412 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79607370 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399838.93435890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77433331 PAW double counting = 61804.75109774 -60183.86160535 entropy T*S EENTRO = 0.00154638 eigenvalues EBANDS = -2617.41334470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71577798 eV energy without entropy = -417.71732436 energy(sigma->0) = -417.71629344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9561 total energy-change (2. order) :-0.9061310E-02 (-0.1027982E-04) number of electron 674.0000009 magnetization 0.0407873 augmentation part 200.1761050 magnetization 0.0351257 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.156301 electrons x Angstroem Tr[quadrupol] -14397.510466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000715 eV added-field ion interaction 13.528266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80687E-02 rms(broyden)= 0.80685E-02 rms(prec ) = 0.11718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 17.8377 8.6735 2.3862 2.3862 2.6246 2.2631 2.2631 1.9351 1.4496 1.4496 0.7050 0.7050 0.7471 0.5643 0.5643 0.6834 0.6834 0.6449 0.5338 0.5338 0.5252 0.5252 0.3822 0.3822 0.3581 0.1456 0.3264 0.1701 0.1675 0.1675 0.1831 0.2102 0.1988 0.3047 0.2953 0.2853 0.2723 0.2507 0.2411 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.17974646 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399840.03714787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76822344 PAW double counting = 61804.38585402 -60183.49539625 entropy T*S EENTRO = 0.00159459 eigenvalues EBANDS = -2617.69819353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72483929 eV energy without entropy = -417.72643388 energy(sigma->0) = -417.72537082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8790 total energy-change (2. order) :-0.5872491E-02 (-0.6406995E-05) number of electron 674.0000009 magnetization -0.0111799 augmentation part 200.1750211 magnetization -0.0165593 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.149863 electrons x Angstroem Tr[quadrupol] -14397.608086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000657 eV added-field ion interaction 13.865327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45425E-02 rms(broyden)= 0.45422E-02 rms(prec ) = 0.60207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 17.9034 9.1667 2.3746 2.3746 2.5329 2.5329 2.4662 2.0138 1.4629 1.4629 0.7027 0.7027 0.6149 0.6149 0.7572 0.7572 0.7375 0.5947 0.5947 0.5884 0.5434 0.4995 0.4107 0.3887 0.1296 0.3638 0.3423 0.1700 0.1674 0.1674 0.1830 0.2102 0.1989 0.3126 0.2994 0.2863 0.2759 0.2721 0.2500 0.2455 0.2409 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.51686499 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399841.51192186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76544790 PAW double counting = 61804.47123719 -60183.58150119 entropy T*S EENTRO = 0.00160639 eigenvalues EBANDS = -2616.56292504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73071179 eV energy without entropy = -417.73231817 energy(sigma->0) = -417.73124725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8719 total energy-change (2. order) :-0.3325872E-02 (-0.6120916E-05) number of electron 674.0000009 magnetization -0.0227957 augmentation part 200.1749972 magnetization -0.0193896 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.142502 electrons x Angstroem Tr[quadrupol] -14397.685935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction 13.609457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26076E-02 rms(broyden)= 0.26072E-02 rms(prec ) = 0.31932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 17.9001 9.5329 2.3680 2.3680 2.7052 2.7052 2.3612 2.0522 1.4904 1.4904 0.9155 0.6559 0.6559 0.6580 0.6580 0.7510 0.7400 0.6608 0.6608 0.5958 0.5316 0.5316 0.4296 0.4076 0.1219 0.3854 0.3618 0.3285 0.1701 0.1676 0.1676 0.1830 0.1986 0.2095 0.3085 0.2998 0.2843 0.2745 0.2642 0.2408 0.2431 0.2454 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.26105781 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399843.03950202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76423924 PAW double counting = 61804.10154613 -60183.21593466 entropy T*S EENTRO = 0.00159771 eigenvalues EBANDS = -2614.77752171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73403766 eV energy without entropy = -417.73563537 energy(sigma->0) = -417.73457023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7911 total energy-change (2. order) :-0.1543914E-02 (-0.3477067E-05) number of electron 674.0000009 magnetization -0.0038735 augmentation part 200.1748022 magnetization 0.0018829 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.137333 electrons x Angstroem Tr[quadrupol] -14397.728313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction 13.115830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20737E-02 rms(broyden)= 0.20734E-02 rms(prec ) = 0.23189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 17.8819 9.9848 2.3387 2.3387 2.8379 2.8379 2.3109 2.0625 1.5411 1.5411 1.1602 0.8470 0.6868 0.6868 0.6338 0.6338 0.7463 0.6544 0.6544 0.6153 0.5701 0.5701 0.4304 0.4162 0.1290 0.3998 0.3641 0.3530 0.1699 0.1675 0.1675 0.1830 0.1986 0.2098 0.3213 0.3022 0.2965 0.2841 0.2738 0.2558 0.2411 0.2426 0.2455 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.76747320 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399844.27143003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76536510 PAW double counting = 61804.00840312 -60183.12491748 entropy T*S EENTRO = 0.00163814 eigenvalues EBANDS = -2613.05259346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73558157 eV energy without entropy = -417.73721972 energy(sigma->0) = -417.73612762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7466 total energy-change (2. order) :-0.9506205E-03 (-0.2561094E-05) number of electron 674.0000009 magnetization 0.0082789 augmentation part 200.1742122 magnetization 0.0102030 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.134227 electrons x Angstroem Tr[quadrupol] -14397.756549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction 12.819218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12202E-02 rms(broyden)= 0.12199E-02 rms(prec ) = 0.13604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 14.3403 8.4980 2.7527 2.7527 1.9072 1.9072 2.2156 1.7486 1.3714 1.3714 0.8468 0.6785 0.6785 0.6860 0.6860 0.6850 0.6482 0.6482 0.5259 0.5259 0.1049 0.4140 0.4003 0.3804 0.3568 0.1829 0.1679 0.1679 0.1696 0.2090 0.3269 0.3136 0.2900 0.2845 0.2718 0.2520 0.2486 0.2439 0.2408 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.47088564 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399845.19025977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76747768 PAW double counting = 61804.18120271 -60183.29752382 entropy T*S EENTRO = 0.00162654 eigenvalues EBANDS = -2611.84042100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73653219 eV energy without entropy = -417.73815873 energy(sigma->0) = -417.73707437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5634350E-03 (-0.1338905E-05) number of electron 674.0000009 magnetization -0.0070556 augmentation part 200.1738270 magnetization -0.0082869 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.132191 electrons x Angstroem Tr[quadrupol] -14397.753913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction 12.230301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95373E-03 rms(broyden)= 0.95343E-03 rms(prec ) = 0.10583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 14.6548 8.4286 3.3783 2.5487 1.9621 1.9621 2.2400 1.9606 1.3048 1.3048 0.6824 0.6824 0.8302 0.6717 0.6717 0.7250 0.7250 0.6145 0.5941 0.5941 0.4366 0.4366 0.1072 0.3797 0.3777 0.3560 0.1829 0.1679 0.1679 0.1696 0.2087 0.3248 0.3100 0.2911 0.2713 0.2747 0.2521 0.2401 0.2413 0.2444 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.88198523 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399845.78950361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76904332 PAW double counting = 61804.29764098 -60183.41338806 entropy T*S EENTRO = 0.00161388 eigenvalues EBANDS = -2610.65496721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73709563 eV energy without entropy = -417.73870951 energy(sigma->0) = -417.73763359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6481 total energy-change (2. order) :-0.3066117E-03 (-0.6180691E-06) number of electron 674.0000009 magnetization 0.0006141 augmentation part 200.1740723 magnetization 0.0022742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.129853 electrons x Angstroem Tr[quadrupol] -14397.751919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 11.626567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10172E-02 rms(broyden)= 0.10170E-02 rms(prec ) = 0.13783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 14.6102 8.5824 3.5234 2.5456 1.9363 1.9363 2.2302 2.0165 1.4114 1.4114 1.0470 0.6881 0.6881 0.7891 0.6817 0.6817 0.7152 0.6418 0.6418 0.5304 0.5304 0.1071 0.4310 0.3828 0.3828 0.1829 0.1678 0.1682 0.1694 0.3562 0.2089 0.3414 0.3230 0.3057 0.2925 0.2697 0.2736 0.2529 0.2401 0.2412 0.2434 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27826850 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399846.22397852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76904312 PAW double counting = 61804.24951334 -60183.36665349 entropy T*S EENTRO = 0.00160961 eigenvalues EBANDS = -2609.61568462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73740224 eV energy without entropy = -417.73901185 energy(sigma->0) = -417.73793877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5369 total energy-change (2. order) :-0.2601927E-03 (-0.4942582E-06) number of electron 674.0000009 magnetization 0.0005554 augmentation part 200.1739237 magnetization 0.0004084 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.128557 electrons x Angstroem Tr[quadrupol] -14397.707176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction 10.359827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67091E-03 rms(broyden)= 0.67057E-03 rms(prec ) = 0.94186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 14.6245 8.7736 3.8270 1.9509 1.9509 2.4975 2.2343 2.1069 1.5442 1.3920 1.3920 0.6811 0.6811 0.7842 0.7736 0.6579 0.6579 0.6695 0.6695 0.5740 0.5740 0.1035 0.4327 0.4327 0.3874 0.3597 0.3543 0.1691 0.1678 0.1682 0.1829 0.2033 0.3247 0.3080 0.2911 0.2832 0.2737 0.2665 0.2546 0.2401 0.2410 0.2425 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01153836 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399846.59799024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76982116 PAW double counting = 61804.30400755 -60183.42048419 entropy T*S EENTRO = 0.00161846 eigenvalues EBANDS = -2607.97665336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73766243 eV energy without entropy = -417.73928089 energy(sigma->0) = -417.73820192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4939 total energy-change (2. order) :-0.1754861E-03 (-0.3934581E-06) number of electron 674.0000009 magnetization 0.0043665 augmentation part 200.1740138 magnetization 0.0040742 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.127481 electrons x Angstroem Tr[quadrupol] -14397.662993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction 9.132045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28989E-03 rms(broyden)= 0.28907E-03 rms(prec ) = 0.35901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 14.6927 9.4682 3.8440 1.9323 1.9323 2.4520 2.4520 2.2285 1.9198 1.3269 1.3269 0.6807 0.6807 0.8208 0.7804 0.7804 0.6675 0.6675 0.6595 0.6595 0.5528 0.5528 0.0914 0.4136 0.3878 0.3878 0.3600 0.3542 0.1678 0.1679 0.1696 0.1823 0.1999 0.3202 0.3057 0.2918 0.2709 0.2739 0.2642 0.2540 0.2447 0.2425 0.2399 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.78376436 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399846.90451171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77015230 PAW double counting = 61804.25960032 -60183.37585835 entropy T*S EENTRO = 0.00161633 eigenvalues EBANDS = -2606.44308100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73783792 eV energy without entropy = -417.73945425 energy(sigma->0) = -417.73837669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4620 total energy-change (2. order) :-0.9621886E-04 (-0.2255976E-06) number of electron 674.0000009 magnetization 0.0038877 augmentation part 200.1740749 magnetization 0.0027584 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.127066 electrons x Angstroem Tr[quadrupol] -14397.631350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 8.344084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31884E-03 rms(broyden)= 0.31814E-03 rms(prec ) = 0.34720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 11.8102 7.3449 3.7166 2.4044 2.2090 1.7508 1.7508 1.1156 1.1156 1.1922 1.0834 0.6556 0.6556 0.8171 0.7875 0.7875 0.7046 0.6430 0.6430 0.0732 0.5183 0.4401 0.4401 0.3788 0.3788 0.1821 0.1680 0.1671 0.3517 0.3264 0.3054 0.2187 0.2903 0.2715 0.2729 0.2508 0.2353 0.2390 0.2463 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.99580628 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.06174533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77033771 PAW double counting = 61804.21071991 -60183.32638956 entropy T*S EENTRO = 0.00162219 eigenvalues EBANDS = -2605.49876518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73793414 eV energy without entropy = -417.73955633 energy(sigma->0) = -417.73847487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3303 total energy-change (2. order) :-0.3914331E-04 (-0.7680866E-07) number of electron 674.0000009 magnetization 0.0032683 augmentation part 200.1740823 magnetization 0.0022038 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.126721 electrons x Angstroem Tr[quadrupol] -14397.618852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction 7.943389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24406E-03 rms(broyden)= 0.24316E-03 rms(prec ) = 0.28689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 11.8089 7.4585 3.7903 2.5174 2.1992 1.7689 1.7689 1.1245 1.1245 1.2917 1.1805 0.8912 0.8272 0.8272 0.6523 0.6523 0.7166 0.7166 0.6304 0.0736 0.5074 0.4592 0.4592 0.4293 0.3764 0.3764 0.1821 0.1670 0.1680 0.3481 0.3221 0.2160 0.3042 0.2898 0.2709 0.2729 0.2320 0.2509 0.2390 0.2462 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59511440 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.20436451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77046304 PAW double counting = 61804.17749009 -60183.29305768 entropy T*S EENTRO = 0.00161780 eigenvalues EBANDS = -2604.95571624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73797328 eV energy without entropy = -417.73959108 energy(sigma->0) = -417.73851254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3305 total energy-change (2. order) :-0.2995658E-04 (-0.5860118E-07) number of electron 674.0000009 magnetization 0.0013300 augmentation part 200.1740857 magnetization 0.0004727 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.126348 electrons x Angstroem Tr[quadrupol] -14397.625201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction 7.919970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21591E-03 rms(broyden)= 0.21490E-03 rms(prec ) = 0.25051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 11.8846 7.3603 3.9324 2.5427 2.2762 1.7771 1.7771 1.4614 1.1306 1.1306 1.1901 0.9277 0.8765 0.6527 0.6527 0.7667 0.7667 0.7176 0.6700 0.5708 0.0708 0.4822 0.4504 0.4504 0.3768 0.3768 0.1680 0.1670 0.1818 0.3484 0.3306 0.2074 0.3038 0.2905 0.2905 0.2350 0.2370 0.2450 0.2450 0.2432 0.2702 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57169808 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.33554262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77057444 PAW double counting = 61804.14965589 -60183.26514570 entropy T*S EENTRO = 0.00162113 eigenvalues EBANDS = -2604.80134430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73800324 eV energy without entropy = -417.73962437 energy(sigma->0) = -417.73854361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3127 total energy-change (2. order) :-0.1626254E-04 (-0.4353584E-07) number of electron 674.0000009 magnetization 0.0003661 augmentation part 200.1741005 magnetization -0.0000243 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.126052 electrons x Angstroem Tr[quadrupol] -14397.629714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction 7.901459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14921E-03 rms(broyden)= 0.14775E-03 rms(prec ) = 0.18097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 11.9322 7.3219 4.1515 3.0293 2.2177 2.0529 1.7380 1.6462 1.1206 1.1206 1.2078 0.9641 0.9641 0.6537 0.6537 0.7779 0.7779 0.7139 0.7139 0.6393 0.5614 0.0694 0.4564 0.4564 0.4260 0.3859 0.3604 0.1679 0.1670 0.1798 0.1857 0.3453 0.3164 0.3038 0.2203 0.2894 0.2746 0.2712 0.2682 0.2367 0.2433 0.2433 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.55318920 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.42586225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77062774 PAW double counting = 61804.11898289 -60183.23448284 entropy T*S EENTRO = 0.00161830 eigenvalues EBANDS = -2604.69257237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73801950 eV energy without entropy = -417.73963779 energy(sigma->0) = -417.73855893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3221 total energy-change (2. order) :-0.1127727E-04 (-0.4906342E-07) number of electron 674.0000009 magnetization 0.0005381 augmentation part 200.1741124 magnetization 0.0003511 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.125840 electrons x Angstroem Tr[quadrupol] -14397.633703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 7.888177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10146E-03 rms(broyden)= 0.99297E-04 rms(prec ) = 0.11740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 12.0381 7.3554 4.2022 3.3381 2.4324 1.9973 1.7188 1.7188 1.1454 1.1454 1.2101 1.2101 0.8928 0.8165 0.8165 0.6606 0.6606 0.7338 0.7338 0.6446 0.5710 0.0745 0.4575 0.4575 0.4294 0.1679 0.1670 0.1765 0.1827 0.3828 0.3828 0.3660 0.3461 0.2181 0.3166 0.3027 0.2874 0.2367 0.2432 0.2432 0.2446 0.2659 0.2720 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53990878 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.50550937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77067662 PAW double counting = 61804.09364350 -60183.20908902 entropy T*S EENTRO = 0.00162124 eigenvalues EBANDS = -2604.59976237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73803078 eV energy without entropy = -417.73965202 energy(sigma->0) = -417.73857119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2836 total energy-change (2. order) :-0.3002591E-05 (-0.2567801E-07) number of electron 674.0000009 magnetization 0.0005381 augmentation part 200.1741124 magnetization 0.0003511 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.125750 electrons x Angstroem Tr[quadrupol] -14397.635219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 7.882530 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53426280 Ewald energy TEWEN = 349995.21984652 -Hartree energ DENC = -399847.54093926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77073436 PAW double counting = 61804.09277167 -60183.20820845 entropy T*S EENTRO = 0.00161995 eigenvalues EBANDS = -2604.55875468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73803378 eV energy without entropy = -417.73965373 energy(sigma->0) = -417.73857376 -------------------------------------------------------------------------------------------------------- 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 -73.9699 2 -73.9671 3 -73.9719 4 -73.9630 5 -73.9691 6 -73.9481 7 -73.9663 8 -73.9689 9 -73.9474 10 -73.9638 11 -73.9637 12 -73.9638 13 -73.9491 14 -73.9604 15 -73.9648 16 -73.9515 17 -74.4777 18 -74.4728 19 -74.4816 20 -74.4669 21 -74.4746 22 -74.4692 23 -74.4729 24 -74.4474 25 -74.4795 26 -74.4837 27 -74.4670 28 -74.4515 29 -74.4927 30 -74.4829 31 -74.4466 32 -74.4867 33 -74.4596 34 -74.4442 35 -74.4769 36 -74.4582 37 -74.4520 38 -74.4596 39 -74.4603 40 -74.4535 41 -74.4599 42 -74.4703 43 -74.4686 44 -74.4611 45 -74.4601 46 -74.4649 47 -74.4623 48 -74.4516 49 -74.0182 50 -73.9253 51 -74.2295 52 -73.9352 53 -73.9409 54 -73.9575 55 -73.9354 56 -73.9695 57 -73.9285 58 -73.9355 59 -73.9517 60 -73.9639 61 -73.9674 62 -73.9503 63 -73.9748 64 -73.9650 65 -41.1736 66 -40.9851 67 -40.0193 68 -40.6469 69 -77.7994 70 -77.1914 71 -76.0030 72 -76.0884 73 -94.3874 E-fermi : -0.2946 XC(G=0): -5.1692 alpha+bet : -5.3721 Fermi energy: -0.2945823114 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9036 1.00000 2 -22.2737 1.00000 3 -21.5465 1.00000 4 -20.4105 1.00000 5 -10.2689 1.00000 6 -9.9076 1.00000 7 -9.8838 1.00000 8 -9.5219 1.00000 9 -8.5525 1.00000 10 -8.0756 1.00000 11 -8.0709 1.00000 12 -8.0686 1.00000 13 -8.0661 1.00000 14 -8.0604 1.00000 15 -8.0593 1.00000 16 -7.5030 1.00000 17 -7.4066 1.00000 18 -7.3711 1.00000 19 -7.1439 1.00000 20 -7.1357 1.00000 21 -7.1329 1.00000 22 -7.0247 1.00000 23 -6.9943 1.00000 24 -6.9912 1.00000 25 -6.9898 1.00000 26 -6.9810 1.00000 27 -6.9795 1.00000 28 -6.9777 1.00000 29 -6.9750 1.00000 30 -6.9744 1.00000 31 -6.6761 1.00000 32 -6.5314 1.00000 33 -6.5285 1.00000 34 -6.5148 1.00000 35 -6.2430 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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) -37.65468 E6 (eV) : -19.8980 E8 (eV) : -17.7567 % 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 385641.07739384872.11083************ -235.47572 265.08815 158.41935 Hartree395790.96285395181.60718************ -106.21303 184.58535 181.95209 E(xc) -2990.80365 -2991.44917 -3010.46465 -0.52555 0.30030 -0.18506 Local ************************799459.51160 315.31275 -443.80058 -348.37045 n-local 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-.153E+01 -.256E-04 -.112E-03 0.289E-03 ----------------------------------------------------------------------------------------------- -.205E+02 0.370E+01 0.267E+02 -.242E-12 -.142E-12 0.455E-12 0.205E+02 -.370E+01 -.267E+02 -.334E-03 -.358E-03 -.234E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07176 6.39528 29.04857 -0.003792 0.003706 -0.111535 9.68650 8.79469 29.04735 0.000214 -0.003429 -0.109349 8.30123 6.39549 29.04800 0.002728 0.003373 -0.114527 6.91467 8.79594 29.04519 -0.001132 0.002127 -0.131440 12.45818 3.99422 29.05234 -0.004776 -0.002001 -0.102729 11.07213 1.59456 29.04790 -0.012155 -0.002967 -0.130303 9.68685 3.99404 29.04665 -0.001299 -0.002739 -0.130594 2.75745 1.59478 0.00082 -0.005401 -0.000240 -0.105778 15.22915 8.79632 29.04528 -0.001169 0.012790 -0.124599 13.84318 6.39505 29.04941 -0.002532 0.008418 -0.105421 12.45795 8.79510 29.04652 0.000451 0.002619 -0.126676 5.52845 6.39545 29.04748 0.001861 0.006312 -0.108244 8.30123 1.59325 29.04736 0.010344 -0.003035 -0.130437 6.91476 3.99378 29.04739 0.005966 -0.000241 -0.104427 5.52853 1.59341 29.05151 0.005093 -0.003702 -0.106457 4.14218 3.99389 29.05199 -0.000978 0.000984 -0.119781 12.45819 7.19332 2.27620 -0.002290 -0.014225 0.089694 11.07376 4.79420 2.27663 0.009398 0.005015 0.082038 9.68731 7.19398 2.27798 0.001563 -0.003687 0.112815 13.84662 4.79256 2.28447 0.027690 -0.024141 0.158888 11.07200 9.59419 2.27668 -0.011493 -0.003010 0.087237 4.14399 2.39615 2.28694 -0.015132 0.026296 0.141621 8.30262 9.59557 2.27534 0.012138 0.001346 0.079614 12.46472 2.39660 2.28357 0.049245 0.024392 0.122641 8.30151 4.79368 2.27251 0.006463 0.010693 0.075512 6.91568 7.19522 2.27238 0.009235 0.000882 0.080929 5.52811 4.79318 2.27738 -0.031414 -0.016852 0.131486 15.22980 7.19249 2.27372 0.000593 -0.041430 0.100640 9.68853 2.39346 2.27591 0.014237 -0.014776 0.082339 13.84442 9.59582 2.27540 0.010370 0.008002 0.080325 6.91222 2.39451 2.27654 -0.035713 0.012087 0.095140 16.61712 9.59754 2.27287 0.002015 0.008785 0.074151 5.51954 3.19342 4.54734 -0.010891 -0.002875 0.005854 4.14538 5.58620 4.54848 0.001641 0.005582 0.016236 2.77235 3.19754 4.57055 0.005942 0.007059 0.031435 12.45828 5.59029 4.53635 0.000839 0.000516 0.028582 6.91920 0.79144 4.53007 0.002181 0.006573 0.021833 11.07668 7.99048 4.53263 0.005354 0.006889 0.019052 4.14379 0.78582 4.53618 0.000682 0.006082 0.028351 13.84919 7.99349 4.52535 0.001590 0.002532 0.024209 9.68902 5.58642 4.53391 0.001753 -0.002199 0.014651 8.30691 3.18335 4.51962 -0.001160 0.003166 0.024010 6.92063 5.59624 4.52174 -0.003594 -0.000915 0.027125 11.07952 3.18672 4.52979 -0.004355 0.004017 0.028665 8.30115 7.99271 4.53046 -0.002962 0.003363 0.021893 1.37356 0.79381 4.53022 -0.002968 0.002808 0.020886 5.52804 7.99847 4.51902 -0.003398 -0.001030 0.026202 9.69024 0.79066 4.53663 -0.000297 0.003913 0.019834 6.93325 3.98354 6.77978 0.016002 0.001295 -0.048227 5.53685 1.56403 6.82844 -0.001557 0.019316 -0.004121 4.13412 3.98513 6.89727 0.016348 -0.010809 -0.042107 8.30672 1.58043 6.84270 -0.003836 0.016714 -0.003407 5.54298 6.40991 6.81022 -0.002016 -0.018382 0.009435 15.23320 8.78967 6.83494 0.000577 0.007601 -0.017478 13.83414 6.40425 6.82709 0.004357 -0.004292 -0.003828 12.46218 8.78510 6.83478 -0.001156 0.004171 -0.016454 2.75193 1.56579 6.83710 0.002141 0.009540 -0.003611 12.43937 3.98744 6.83819 0.005637 0.000435 -0.011329 11.07417 1.58353 6.83863 -0.009510 0.001915 -0.012878 9.69475 3.98415 6.83493 -0.026313 0.008037 0.003536 9.68993 8.78037 6.83690 -0.004679 0.002009 -0.017855 8.31099 6.39026 6.84003 -0.021652 -0.021707 0.020912 6.91888 8.78648 6.83174 -0.001469 -0.001732 -0.018633 11.07186 6.38736 6.83895 -0.004318 0.003210 -0.018331 7.42078 3.43011 9.46280 0.011459 -0.057010 -0.086643 7.37011 4.96049 9.19696 0.068595 0.127342 -0.149091 5.23148 4.22570 9.36439 -0.038345 -0.030528 -0.074915 3.91415 5.09911 9.29661 -0.014830 -0.059259 0.020650 6.89449 4.23388 9.66505 -0.205940 -0.026058 -0.618675 4.25326 4.18949 9.16155 -0.168232 -0.001324 -0.032000 8.58873 4.40688 11.74287 -0.094493 0.248294 0.280870 6.48897 5.66767 12.33606 0.386339 -0.285421 -0.376418 7.14748 4.42285 11.94923 0.056201 0.019810 1.129011 ----------------------------------------------------------------------------------- total drift: 0.000572 0.000483 0.000272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3927168691 eV energy without entropy= -455.3943368165 energy(sigma->0) = -455.39325685 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.215 7.204 7.795 5 0.376 0.216 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.795 8 0.376 0.216 7.203 7.795 9 0.375 0.215 7.205 7.796 10 0.376 0.216 7.203 7.794 11 0.376 0.215 7.204 7.795 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.796 14 0.376 0.215 7.203 7.794 15 0.376 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 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.201 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 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 0.273 7.192 7.831 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 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 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 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.376 0.223 7.216 7.815 50 0.374 0.213 7.210 7.797 51 0.353 0.234 7.172 7.759 52 0.376 0.215 7.205 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.792 55 0.377 0.215 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.152 0.618 0.350 2.120 66 1.145 0.627 0.346 2.118 67 1.140 0.701 0.338 2.179 68 1.166 0.621 0.348 2.134 69 0.148 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.622 0.000 0.777 73 0.524 0.691 0.110 1.324 -------------------------------------------------- tot 29.44 21.47 462.34 513.24 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): 6038.926 User time (sec): 4972.291 System time (sec): 1066.635 Elapsed time (sec): 6044.600 Maximum memory used (kb): 215868. Average memory used (kb): N/A Minor page faults: 204198 Major page faults: 10 Voluntary context switches: 3330