vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 09:30:43 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.80 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 2.79 25 2.79 19 2.80 4 0.166 0.916 1.000- 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.916 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79 22 2.80 9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.80 28 2.80 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.79 17 2.79 20 2.80 11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 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 2.79 26 2.79 27 2.80 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 2.80 31 2.80 14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.416 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 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 2.79 20 2.80 22 2.80 17 0.749 0.749 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.79 11 2.80 18 0.749 0.499 0.079- 41 2.76 36 2.76 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.80 19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 26 2.77 18 2.77 23 2.77 1 2.79 3 2.80 2 2.80 20 1.000 0.499 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.499 0.999 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.79 2 2.79 11 2.80 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.80 8 2.80 15 2.80 23 0.249 0.999 0.078- 46 2.76 45 2.76 39 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.79 4 2.80 24 1.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.79 5 2.80 6 2.81 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.249 0.499 0.079- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.80 12 2.80 28 0.999 0.749 0.078- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.80 7 2.80 30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78 28 2.78 13 2.79 9 2.79 11 2.80 31 0.499 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.999 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.332 0.333 0.157- 35 2.75 49 2.76 22 2.76 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.77 36 2.77 43 2.78 40 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 20 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.583 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 22 2.76 21 2.76 23 2.76 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 2.80 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 19 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.333 0.583 0.156- 25 2.76 27 2.76 26 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 29 2.76 46 2.76 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.832 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 23 2.76 44 2.76 32 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.80 59 2.80 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- 42 2.76 47 2.76 32 2.77 30 2.77 29 2.77 40 2.77 44 2.77 46 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 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 0.166 0.415 0.237- 68 2.66 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80 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 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.166 0.667 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 2.80 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 58 2.79 51 2.79 36 2.79 34 2.79 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 2.77 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 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.79 57 2.80 36 2.80 59 0.916 0.165 0.235- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.667 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.417 0.665 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 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 0.99 66 1.57 67 2.33 66 0.406 0.517 0.316- 69 1.00 65 1.57 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.01 68 1.58 66 2.27 65 2.33 51 2.71 68 0.087 0.530 0.320- 70 0.98 67 1.58 51 2.66 69 0.400 0.441 0.332- 65 0.99 66 1.00 70 0.165 0.435 0.315- 68 0.98 67 1.01 71 0.545 0.461 0.405- 72 0.291 0.590 0.424- 73 0.414 0.460 0.413- 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) 0.665613210 0.666110090 0.999670250 0.415750620 0.915975370 0.999633320 0.415736940 0.666129400 0.999646330 0.165659100 0.916129500 0.999523190 0.915704330 0.416011470 0.999809370 0.915619740 0.166078290 0.999614530 0.665766780 0.415990800 0.999572860 0.165677510 0.166114880 0.999833860 0.915549370 0.916227200 0.999537640 0.915589180 0.666115250 0.999707620 0.665692090 0.916047900 0.999575100 0.165634640 0.666143520 0.999639100 0.665865590 0.165946210 0.999596590 0.415776920 0.415976960 0.999642800 0.415750120 0.165959220 0.999775640 0.165661190 0.415994530 0.999767720 0.749153340 0.749136710 0.078500350 0.749215860 0.499371350 0.078501180 0.499184380 0.749260150 0.078600740 0.999569570 0.499043360 0.078899310 0.499028260 0.999246390 0.078511860 0.248887130 0.249723070 0.078950620 0.249263030 0.999407760 0.078453830 0.999657450 0.249753910 0.078803940 0.499169300 0.499349680 0.078352690 0.249156800 0.749408950 0.078357740 0.248942980 0.499145340 0.078615560 0.999274690 0.748904620 0.078438310 0.749368850 0.249221450 0.078477480 0.749081670 0.999471470 0.078457120 0.498608180 0.249476280 0.078522020 0.999033150 0.999648390 0.078362530 0.331538930 0.332597990 0.156510590 0.083035000 0.581837740 0.156572830 0.083589100 0.333079500 0.157341940 0.832621350 0.582255640 0.156170940 0.582911080 0.082481640 0.155944020 0.583018850 0.832265360 0.156029070 0.332861590 0.081897070 0.156162270 0.832931180 0.832548890 0.155790810 0.583051060 0.581839930 0.156067710 0.583506100 0.331584910 0.155595000 0.332815800 0.582856610 0.155677930 0.833386150 0.331942180 0.155945920 0.332535980 0.832471250 0.155963620 0.082565620 0.082703970 0.155946240 0.082120080 0.833041050 0.155581470 0.832878570 0.082382550 0.156171240 0.418059420 0.414902740 0.233281250 0.417962570 0.163001650 0.235013020 0.165553840 0.414979560 0.237316030 0.666920790 0.164708100 0.235511770 0.166260350 0.667489410 0.234429760 0.916290910 0.915489560 0.235222140 0.914375760 0.666983180 0.234976310 0.666596340 0.914998660 0.235215030 0.166708220 0.163129800 0.235303960 0.914413010 0.415307060 0.235332060 0.916385080 0.164948580 0.235351870 0.666852200 0.415005210 0.235260400 0.416782010 0.914494120 0.235284630 0.416848770 0.665432370 0.235469350 0.166544060 0.915109400 0.235109840 0.666038240 0.665274250 0.235355170 0.490547560 0.356566030 0.325739030 0.406062960 0.517394570 0.316289300 0.251753730 0.439640720 0.322242230 0.087256470 0.530381790 0.320081020 0.399848190 0.440692590 0.331876970 0.165104320 0.435418900 0.315210560 0.544979510 0.460684270 0.404602170 0.291190810 0.590428290 0.424313450 0.413820640 0.459552870 0.413171280 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) 0.66561321 0.66611009 0.99967025 0.41575062 0.91597537 0.99963332 0.41573694 0.66612940 0.99964633 0.16565910 0.91612950 0.99952319 0.91570433 0.41601147 0.99980937 0.91561974 0.16607829 0.99961453 0.66576678 0.41599080 0.99957286 0.16567751 0.16611488 0.99983386 0.91554937 0.91622720 0.99953764 0.91558918 0.66611525 0.99970762 0.66569209 0.91604790 0.99957510 0.16563464 0.66614352 0.99963910 0.66586559 0.16594621 0.99959659 0.41577692 0.41597696 0.99964280 0.41575012 0.16595922 0.99977564 0.16566119 0.41599453 0.99976772 0.74915334 0.74913671 0.07850035 0.74921586 0.49937135 0.07850118 0.49918438 0.74926015 0.07860074 0.99956957 0.49904336 0.07889931 0.49902826 0.99924639 0.07851186 0.24888713 0.24972307 0.07895062 0.24926303 0.99940776 0.07845383 0.99965745 0.24975391 0.07880394 0.49916930 0.49934968 0.07835269 0.24915680 0.74940895 0.07835774 0.24894298 0.49914534 0.07861556 0.99927469 0.74890462 0.07843831 0.74936885 0.24922145 0.07847748 0.74908167 0.99947147 0.07845712 0.49860818 0.24947628 0.07852202 0.99903315 0.99964839 0.07836253 0.33153893 0.33259799 0.15651059 0.08303500 0.58183774 0.15657283 0.08358910 0.33307950 0.15734194 0.83262135 0.58225564 0.15617094 0.58291108 0.08248164 0.15594402 0.58301885 0.83226536 0.15602907 0.33286159 0.08189707 0.15616227 0.83293118 0.83254889 0.15579081 0.58305106 0.58183993 0.15606771 0.58350610 0.33158491 0.15559500 0.33281580 0.58285661 0.15567793 0.83338615 0.33194218 0.15594592 0.33253598 0.83247125 0.15596362 0.08256562 0.08270397 0.15594624 0.08212008 0.83304105 0.15558147 0.83287857 0.08238255 0.15617124 0.41805942 0.41490274 0.23328125 0.41796257 0.16300165 0.23501302 0.16555384 0.41497956 0.23731603 0.66692079 0.16470810 0.23551177 0.16626035 0.66748941 0.23442976 0.91629091 0.91548956 0.23522214 0.91437576 0.66698318 0.23497631 0.66659634 0.91499866 0.23521503 0.16670822 0.16312980 0.23530396 0.91441301 0.41530706 0.23533206 0.91638508 0.16494858 0.23535187 0.66685220 0.41500521 0.23526040 0.41678201 0.91449412 0.23528463 0.41684877 0.66543237 0.23546935 0.16654406 0.91510940 0.23510984 0.66603824 0.66527425 0.23535517 0.49054756 0.35656603 0.32573903 0.40606296 0.51739457 0.31628930 0.25175373 0.43964072 0.32224223 0.08725647 0.53038179 0.32008102 0.39984819 0.44069259 0.33187697 0.16510432 0.43541890 0.31521056 0.54497951 0.46068427 0.40460217 0.29119081 0.59042829 0.42431345 0.41382064 0.45955287 0.41317128 position of ions in cartesian coordinates (Angst): 11.07213493 6.39568066 29.04283021 9.68704907 8.79477138 29.04175730 8.30188879 6.39586606 29.04213527 6.91516384 8.79625126 29.03855776 12.45846097 3.99434951 29.04687198 11.07203107 1.59460684 29.04121141 9.68731379 3.99415105 29.04000079 2.75769948 1.59495816 29.04758347 15.22966378 8.79718933 29.03897757 13.84362209 6.39573020 29.04391590 12.45852719 8.79546778 29.04006587 5.52910790 6.39600163 29.04192523 8.30229963 1.59333867 29.04069021 6.91562452 3.99401816 29.04203272 5.52936658 1.59346359 29.04589204 4.14271386 3.99418686 29.04566195 12.45858990 7.19286382 2.28062437 11.07472129 4.79473248 2.28064849 9.68789335 7.19404903 2.28354094 13.84854961 4.79158327 2.29221512 11.07194866 9.59430116 2.28095877 4.14371402 2.39772529 2.29370580 8.30372110 9.59585056 2.27927285 12.46760035 2.39802140 2.28944439 8.30235999 4.79452441 2.27633449 6.91668746 7.19547774 2.27648121 5.52699308 4.79256244 2.28397150 15.23037368 7.19063540 2.27882196 9.68972404 2.39290897 2.27995994 13.84551350 9.59646227 2.27936844 6.91097823 2.39535573 2.28125394 16.61768128 9.59816097 2.27662037 5.51947922 3.19345190 4.54700987 4.14598909 5.58653657 4.54881809 2.77315350 3.19807513 4.57116259 12.45889451 5.59054905 4.53714222 6.91990962 0.79195052 4.53054964 11.07749294 7.99102662 4.53302055 4.14439543 0.78633775 4.53689033 13.84981766 7.99374895 4.52609852 9.68962923 5.58655760 4.53414314 8.30739805 3.18372477 4.52040977 6.92093187 5.59631929 4.52281909 11.07977365 3.18715511 4.53060484 8.30155578 7.99300348 4.53111907 1.37386208 0.79408523 4.53061414 5.52837843 7.99847444 4.52001669 9.69072486 0.79099910 4.53715093 6.93497549 3.98370400 6.77738258 5.53750065 1.56506637 6.82769467 4.13589725 3.98444159 6.89460266 8.30713513 1.58145091 6.84218456 5.54350596 6.40892425 6.81074956 15.23379609 8.79010686 6.83377011 13.83498035 6.40406366 6.82662815 12.46273611 8.78539346 6.83356355 2.75257922 1.56629681 6.83614718 12.44023937 3.98758609 6.83696355 11.07425382 1.58375989 6.83753908 9.69388417 3.98468787 6.83488165 9.69027275 8.78054910 6.83558559 8.31035158 6.38917350 6.84095216 6.91932043 8.78645674 6.83050752 11.07221376 6.38765531 6.83763495 7.41525761 3.42358192 9.46350393 7.37013026 4.96778309 9.18896650 5.22829470 4.22122663 9.36191346 3.90754863 5.09248036 9.29912510 6.87603414 4.23132620 9.64182588 4.24421792 4.18069067 9.15762650 8.59591343 4.42327705 11.75466823 6.50141300 5.66901905 12.32732842 7.13549632 4.41241387 12.00362153 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4728 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4215234E+04 (-0.2538138E+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 266, dipolmoment 0.000000 0.000000 -0.000160 electrons x Angstroem Tr[quadrupol] -14399.523777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010970 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122460 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400278.56824084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56147847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00163025 eigenvalues EBANDS = 2460.49550688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.23441032 eV energy without entropy = 4215.23604057 energy(sigma->0) = 4215.23495374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321117E+04 (-0.3925460E+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 266, dipolmoment 0.000000 0.000000 -0.000160 electrons x Angstroem Tr[quadrupol] -14399.523777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010970 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122460 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400278.56824084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56147847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00406542 eigenvalues EBANDS = -1860.62737591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.88277680 eV energy without entropy = -105.88684222 energy(sigma->0) = -105.88413194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3212441E+03 (-0.3005034E+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 266, dipolmoment 0.000000 0.000000 -0.000160 electrons x Angstroem Tr[quadrupol] -14399.523777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010970 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122460 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400278.56824084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56147847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01442492 eigenvalues EBANDS = -2181.88180922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.12685061 eV energy without entropy = -427.14127553 energy(sigma->0) = -427.13165892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8494017E+01 (-0.8386185E+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 266, dipolmoment 0.000000 0.000000 -0.000160 electrons x Angstroem Tr[quadrupol] -14399.523777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010970 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122460 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400278.56824084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56147847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01476879 eigenvalues EBANDS = -2190.37616985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62086737 eV energy without entropy = -435.63563616 energy(sigma->0) = -435.62579030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3027157E+00 (-0.3020010E+00) number of electron 674.0000009 magnetization 69.8786288 augmentation part 188.3496845 magnetization 53.6211567 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000160 electrons x Angstroem Tr[quadrupol] -14399.523777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122460 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400278.56824084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56147847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01482245 eigenvalues EBANDS = -2190.67893924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.92358310 eV energy without entropy = -435.93840555 energy(sigma->0) = -435.92852392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9711 total energy-change (2. order) : 0.4741023E+02 (-0.1078119E+02) number of electron 674.0000010 magnetization 67.2217043 augmentation part 199.6704971 magnetization 50.4280605 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.818640 electrons x Angstroem Tr[quadrupol] -14386.342520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019606 eV added-field ion interaction 39.105766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72993E+01 rms(broyden)= 0.72984E+01 rms(prec ) = 0.78141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.73835515 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399417.38849964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39174798 PAW double counting = 52070.99958652 -50363.00203381 entropy T*S EENTRO = 0.01882619 eigenvalues EBANDS = -2958.52548489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51335476 eV energy without entropy = -388.53218095 energy(sigma->0) = -388.51963016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.3963185E+03 (-0.4075060E+02) number of electron 674.0000009 magnetization 65.7081273 augmentation part 181.5788144 magnetization 47.6198225 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.625786 electrons x Angstroem Tr[quadrupol] -14392.342125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.284318 eV added-field ion interaction -454.889708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14461E+02 rms(broyden)= 0.14460E+02 rms(prec ) = 0.19533E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 1.0355 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 897.47816890 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400370.82514094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.70256621 PAW double counting = 55877.20954465 -54200.73004591 entropy T*S EENTRO = -0.00990297 eigenvalues EBANDS = -1864.91114719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -784.83180950 eV energy without entropy = -784.82190652 energy(sigma->0) = -784.82850851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) : 0.2883645E+03 (-0.1170239E+02) number of electron 674.0000010 magnetization 62.7327427 augmentation part 195.9818851 magnetization 50.6055882 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 2.423631 electrons x Angstroem Tr[quadrupol] -14405.913743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171843 eV added-field ion interaction 123.005997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89717E+01 rms(broyden)= 0.89714E+01 rms(prec ) = 0.10239E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 1.4030 0.3479 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1476.48634937 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400058.59916118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51561103 PAW double counting = 57735.32570247 -56082.57722532 entropy T*S EENTRO = -0.00161528 eigenvalues EBANDS = -2443.87108436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.46727553 eV energy without entropy = -496.46566025 energy(sigma->0) = -496.46673710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.9589636E+02 (-0.7015905E+01) number of electron 674.0000010 magnetization 60.2754959 augmentation part 201.2333177 magnetization 48.2660027 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.149577 electrons x Angstroem Tr[quadrupol] -14378.969267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction 8.484012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51402E+01 rms(broyden)= 0.51399E+01 rms(prec ) = 0.65511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 1.7859 0.5599 0.3937 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13555290 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399375.86723542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.73576964 PAW double counting = 60660.03183203 -59039.30888544 entropy T*S EENTRO = 0.01313999 eigenvalues EBANDS = -2889.56523718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.57091572 eV energy without entropy = -400.58405571 energy(sigma->0) = -400.57529572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.4832609E+01 (-0.4191448E+01) number of electron 674.0000010 magnetization 58.7467805 augmentation part 200.4130202 magnetization 43.6917760 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.912857 electrons x Angstroem Tr[quadrupol] -14397.914739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107044 eV added-field ion interaction -85.668369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47102E+01 rms(broyden)= 0.47099E+01 rms(prec ) = 0.65095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 1.9343 0.6046 0.1238 0.3685 0.3685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.87678177 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399858.68192978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43771441 PAW double counting = 61436.69416564 -59811.73734429 entropy T*S EENTRO = -0.02478831 eigenvalues EBANDS = -2314.55705420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.73830702 eV energy without entropy = -395.71351871 energy(sigma->0) = -395.73004425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1463680E+02 (-0.2067761E+01) number of electron 674.0000010 magnetization 57.1508375 augmentation part 199.8619686 magnetization 41.0948735 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.520783 electrons x Angstroem Tr[quadrupol] -14411.576185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007934 eV added-field ion interaction -18.662104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39560E+01 rms(broyden)= 0.39558E+01 rms(prec ) = 0.49971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6659 2.1764 0.6669 0.4057 0.4057 0.1253 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.98215626 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -400111.37002289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.58924876 PAW double counting = 61911.34541348 -60287.71579064 entropy T*S EENTRO = -0.01244100 eigenvalues EBANDS = -2115.17421407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.10150233 eV energy without entropy = -381.08906133 energy(sigma->0) = -381.09735533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9994 total energy-change (2. order) : 0.6067196E+01 (-0.7480147E+00) number of electron 674.0000010 magnetization 56.0678629 augmentation part 200.7227108 magnetization 40.4270583 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.438933 electrons x Angstroem Tr[quadrupol] -14401.889387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005636 eV added-field ion interaction 17.038643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25124E+01 rms(broyden)= 0.25114E+01 rms(prec ) = 0.31049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0797 0.6409 0.6409 0.3718 0.3718 0.1247 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.68520178 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399893.35040839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.59647767 PAW double counting = 62537.92185609 -60922.28287095 entropy T*S EENTRO = -0.00954953 eigenvalues EBANDS = -2351.84916123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.03430679 eV energy without entropy = -375.02475727 energy(sigma->0) = -375.03112362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.2506865E+00 (-0.2797796E+00) number of electron 674.0000010 magnetization 55.4125088 augmentation part 200.9389724 magnetization 39.3476940 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.634556 electrons x Angstroem Tr[quadrupol] -14397.457157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011780 eV added-field ion interaction 20.845863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20947E+01 rms(broyden)= 0.20947E+01 rms(prec ) = 0.26366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5962 2.0802 0.6024 0.6024 0.3957 0.3957 0.1249 0.3453 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48627848 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399799.59575182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30189891 PAW double counting = 62236.95352562 -60618.58198607 entropy T*S EENTRO = -0.00343439 eigenvalues EBANDS = -2451.59829877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.78362029 eV energy without entropy = -374.78018589 energy(sigma->0) = -374.78247549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.2441976E+00 (-0.1093214E+00) number of electron 674.0000010 magnetization 53.8382598 augmentation part 200.9607695 magnetization 37.9067973 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.648490 electrons x Angstroem Tr[quadrupol] -14394.557556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012303 eV added-field ion interaction 19.368767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13524E+01 rms(broyden)= 0.13523E+01 rms(prec ) = 0.15531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 2.1142 0.8281 0.8281 0.5620 0.3871 0.3871 0.1249 0.2432 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.00865901 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399744.94139925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.52107064 PAW double counting = 62207.52568132 -60588.87255375 entropy T*S EENTRO = -0.01180256 eigenvalues EBANDS = -2503.02322586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.53942268 eV energy without entropy = -374.52762012 energy(sigma->0) = -374.53548849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.4726364E+01 (-0.1283949E+00) number of electron 674.0000010 magnetization 51.4998475 augmentation part 201.0995503 magnetization 35.6424873 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.737550 electrons x Angstroem Tr[quadrupol] -14389.248868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015914 eV added-field ion interaction 22.028772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13417E+01 rms(broyden)= 0.13416E+01 rms(prec ) = 0.15467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 2.0348 0.9763 0.9763 0.5304 0.5304 0.3628 0.3628 0.1249 0.2309 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.66505297 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399647.71690030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.82825771 PAW double counting = 62257.37951239 -60639.47903375 entropy T*S EENTRO = -0.00707498 eigenvalues EBANDS = -2603.18974811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.26578632 eV energy without entropy = -379.25871134 energy(sigma->0) = -379.26342799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) :-0.5666674E+01 (-0.1452335E+00) number of electron 674.0000010 magnetization 49.4555857 augmentation part 200.8219652 magnetization 34.3645803 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.908147 electrons x Angstroem Tr[quadrupol] -14389.007670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024127 eV added-field ion interaction 54.219655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14424E+01 rms(broyden)= 0.14424E+01 rms(prec ) = 0.17659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 1.5583 1.5583 0.8653 0.7145 0.7145 0.3597 0.3597 0.1249 0.3332 0.2438 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.84772280 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399649.90725375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83514985 PAW double counting = 62187.53999838 -60567.85830696 entropy T*S EENTRO = -0.02361202 eigenvalues EBANDS = -2637.62030601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93245994 eV energy without entropy = -384.90884792 energy(sigma->0) = -384.92458927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.2985838E+01 (-0.1194425E+00) number of electron 674.0000010 magnetization 47.4057867 augmentation part 200.4449563 magnetization 32.1211434 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.827193 electrons x Angstroem Tr[quadrupol] -14390.677633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020018 eV added-field ion interaction 39.514330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97549E+00 rms(broyden)= 0.97547E+00 rms(prec ) = 0.11610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 1.8461 1.8461 0.6982 0.6982 0.7851 0.5799 0.3562 0.3562 0.1249 0.2497 0.2230 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.14650757 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399705.42808868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.79920194 PAW double counting = 62062.50419629 -60440.34413750 entropy T*S EENTRO = -0.01031146 eigenvalues EBANDS = -2570.83981393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.91829801 eV energy without entropy = -387.90798655 energy(sigma->0) = -387.91486086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.3409011E+01 (-0.7415254E-01) number of electron 674.0000010 magnetization 44.5751016 augmentation part 200.3172965 magnetization 29.9523513 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.868458 electrons x Angstroem Tr[quadrupol] -14392.027359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022065 eV added-field ion interaction 57.032368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69178E+00 rms(broyden)= 0.69176E+00 rms(prec ) = 0.76218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.9687 1.9687 0.8908 0.6712 0.6712 0.6719 0.3734 0.3734 0.3489 0.1249 0.2489 0.2277 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.66249888 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399725.93033036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.22455644 PAW double counting = 62038.80617914 -60416.18418837 entropy T*S EENTRO = -0.00996336 eigenvalues EBANDS = -2569.15020865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.32730853 eV energy without entropy = -391.31734516 energy(sigma->0) = -391.32398741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.3447334E+01 (-0.7415592E-01) number of electron 674.0000010 magnetization 40.4953371 augmentation part 200.3952570 magnetization 26.7575015 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.958268 electrons x Angstroem Tr[quadrupol] -14391.673297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026864 eV added-field ion interaction 68.648494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63498E+00 rms(broyden)= 0.63497E+00 rms(prec ) = 0.70187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.1474 2.1474 0.9448 0.9448 0.7388 0.7388 0.5433 0.3671 0.3671 0.1249 0.3261 0.2464 0.2277 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.27382491 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399704.25264031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76230579 PAW double counting = 62058.11125162 -60436.34375436 entropy T*S EENTRO = -0.01390866 eigenvalues EBANDS = -2602.56586904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.77464229 eV energy without entropy = -394.76073363 energy(sigma->0) = -394.77000607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.3774949E+01 (-0.1356369E+00) number of electron 674.0000010 magnetization 36.9143047 augmentation part 200.4952300 magnetization 24.6588527 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.018229 electrons x Angstroem Tr[quadrupol] -14391.013758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030331 eV added-field ion interaction 69.905974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67491E+00 rms(broyden)= 0.67490E+00 rms(prec ) = 0.75190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 2.5445 2.1141 1.1238 1.1238 0.7230 0.7230 0.4710 0.4710 0.3639 0.3639 0.1249 0.3195 0.2434 0.2252 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.52783772 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399682.05231064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.28260956 PAW double counting = 62026.07563427 -60404.86705125 entropy T*S EENTRO = -0.01625818 eigenvalues EBANDS = -2626.75420039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.54959116 eV energy without entropy = -398.53333297 energy(sigma->0) = -398.54417176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.2905771E+01 (-0.1041234E+00) number of electron 674.0000010 magnetization 33.8057335 augmentation part 200.4426525 magnetization 22.8777082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.000306 electrons x Angstroem Tr[quadrupol] -14391.122666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029273 eV added-field ion interaction 62.706414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64656E+00 rms(broyden)= 0.64655E+00 rms(prec ) = 0.72008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 3.1038 2.1394 1.2808 1.2808 0.6933 0.6933 0.5783 0.5783 0.3642 0.3642 0.1249 0.3458 0.1907 0.2257 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.32933641 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399684.20697501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.34597163 PAW double counting = 61970.13151476 -60348.84078302 entropy T*S EENTRO = -0.01584491 eigenvalues EBANDS = -2618.45272968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.45536207 eV energy without entropy = -401.43951716 energy(sigma->0) = -401.45008043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.2855612E+01 (-0.7769823E-01) number of electron 674.0000010 magnetization 27.9516249 augmentation part 200.3222363 magnetization 18.0678154 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.894490 electrons x Angstroem Tr[quadrupol] -14391.503048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023407 eV added-field ion interaction 48.066672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65971E+00 rms(broyden)= 0.65971E+00 rms(prec ) = 0.76471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 4.6486 2.1921 1.4165 1.4165 0.6977 0.6977 0.6545 0.6545 0.3655 0.3655 0.4166 0.1249 0.3008 0.2483 0.2261 0.1905 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.69545984 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399698.01438270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.28960017 PAW double counting = 61903.49769287 -60281.84147410 entropy T*S EENTRO = -0.01662081 eigenvalues EBANDS = -2591.17539673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.31097370 eV energy without entropy = -404.29435289 energy(sigma->0) = -404.30543343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12901 total energy-change (2. order) :-0.4379708E+01 (-0.1991292E+00) number of electron 674.0000010 magnetization 24.8550952 augmentation part 200.0965643 magnetization 17.6135663 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.645515 electrons x Angstroem Tr[quadrupol] -14393.469916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012190 eV added-field ion interaction 32.761702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78839E+00 rms(broyden)= 0.78838E+00 rms(prec ) = 0.96845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 5.2920 2.2978 1.4528 1.4528 0.7035 0.7035 0.6658 0.6658 0.4561 0.3649 0.3649 0.1249 0.2944 0.2781 0.2340 0.2271 0.1904 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.40170656 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399735.43929469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12126414 PAW double counting = 61775.74097208 -60153.43909467 entropy T*S EENTRO = -0.02509781 eigenvalues EBANDS = -2540.30528535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69068198 eV energy without entropy = -408.66558417 energy(sigma->0) = -408.68231605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.1204483E+01 (-0.4921750E-01) number of electron 674.0000010 magnetization 24.0178280 augmentation part 200.0089461 magnetization 18.1660147 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.543208 electrons x Angstroem Tr[quadrupol] -14396.148132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008632 eV added-field ion interaction 47.018017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71497E+00 rms(broyden)= 0.71496E+00 rms(prec ) = 0.86543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 5.2980 2.2993 1.4532 1.4532 0.7035 0.7035 0.6657 0.6657 0.4554 0.3649 0.3649 0.1249 0.2944 0.2765 0.2331 0.2273 0.1904 0.1741 0.0117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.66157989 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399764.33298223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17558300 PAW double counting = 61700.96405785 -60078.33901226 entropy T*S EENTRO = -0.02013827 eigenvalues EBANDS = -2526.25840114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89516539 eV energy without entropy = -409.87502713 energy(sigma->0) = -409.88845264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.3946870E+00 (-0.5426891E-02) number of electron 674.0000010 magnetization 23.1468016 augmentation part 199.9933950 magnetization 17.6616652 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.526579 electrons x Angstroem Tr[quadrupol] -14397.111146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008112 eV added-field ion interaction 53.434142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67456E+00 rms(broyden)= 0.67455E+00 rms(prec ) = 0.80566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 5.3357 2.3015 1.4557 1.4557 0.7012 0.7012 0.6637 0.6637 0.4443 0.3650 0.3650 0.2816 0.2816 0.1249 0.2995 0.2690 0.2361 0.2266 0.1904 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.07822522 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399772.97863745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81193287 PAW double counting = 61682.41988071 -60059.73101219 entropy T*S EENTRO = -0.02030630 eigenvalues EBANDS = -2524.12408296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28985235 eV energy without entropy = -410.26954605 energy(sigma->0) = -410.28308359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.4816520E+00 (-0.4025460E-02) number of electron 674.0000010 magnetization 22.2249799 augmentation part 199.9776918 magnetization 17.1689977 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.494252 electrons x Angstroem Tr[quadrupol] -14397.667875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007147 eV added-field ion interaction 54.577743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68250E+00 rms(broyden)= 0.68250E+00 rms(prec ) = 0.81456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 5.3547 2.3027 1.4570 1.4570 0.7003 0.7003 0.6636 0.6636 0.3723 0.3723 0.4449 0.3649 0.3649 0.1249 0.2997 0.2720 0.2366 0.2266 0.1904 0.1823 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.22279107 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399780.85024983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38678481 PAW double counting = 61668.53603426 -60045.83771633 entropy T*S EENTRO = -0.01828985 eigenvalues EBANDS = -2517.46500622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77150433 eV energy without entropy = -410.75321448 energy(sigma->0) = -410.76540772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10789 total energy-change (2. order) :-0.2979014E+00 (-0.2672452E-02) number of electron 674.0000010 magnetization 20.8143722 augmentation part 199.9684572 magnetization 16.1739144 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.445851 electrons x Angstroem Tr[quadrupol] -14398.067306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005815 eV added-field ion interaction 50.563394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70046E+00 rms(broyden)= 0.70046E+00 rms(prec ) = 0.84496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 5.4909 2.3120 1.4633 1.4633 0.7952 0.7952 0.7020 0.7020 0.6636 0.6636 0.4631 0.3648 0.3648 0.1249 0.2908 0.2908 0.2302 0.2275 0.2218 0.2218 0.1904 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.20977325 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399787.80463526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14763341 PAW double counting = 61655.52544982 -60032.82940204 entropy T*S EENTRO = -0.01538670 eigenvalues EBANDS = -2506.55698599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06940575 eV energy without entropy = -411.05401905 energy(sigma->0) = -411.06427685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.4014150E+00 (-0.4260981E-02) number of electron 674.0000010 magnetization 18.3995883 augmentation part 199.9609702 magnetization 14.2739920 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.236766 electrons x Angstroem Tr[quadrupol] -14397.748076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001640 eV added-field ion interaction 14.135802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79233E+00 rms(broyden)= 0.79233E+00 rms(prec ) = 0.10021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 6.4183 2.2674 1.5963 1.5963 1.4600 1.4600 0.7149 0.7149 0.6642 0.6642 0.5722 0.5722 0.3649 0.3649 0.3825 0.1249 0.3046 0.2520 0.2430 0.2263 0.1905 0.1905 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.78635744 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399797.83705433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92809004 PAW double counting = 61638.50286328 -60015.80637266 entropy T*S EENTRO = -0.01078933 eigenvalues EBANDS = -2460.28806292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47082074 eV energy without entropy = -411.46003141 energy(sigma->0) = -411.46722430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13624 total energy-change (2. order) :-0.1051533E+00 (-0.1378507E-01) number of electron 674.0000010 magnetization 13.7401143 augmentation part 199.8963246 magnetization 10.8143661 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.154412 electrons x Angstroem Tr[quadrupol] -14400.103952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 5.994034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55003E+00 rms(broyden)= 0.55002E+00 rms(prec ) = 0.57792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 6.9468 2.2824 2.2824 2.2276 1.4504 1.4504 0.7157 0.7157 0.6874 0.6874 0.6057 0.6057 0.3648 0.3648 0.3721 0.1249 0.3072 0.2486 0.2486 0.2251 0.2104 0.1908 0.1919 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64553121 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399836.89186452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58730643 PAW double counting = 61623.93554883 -60001.19776094 entropy T*S EENTRO = -0.00091472 eigenvalues EBANDS = -2412.90796807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57597400 eV energy without entropy = -411.57505929 energy(sigma->0) = -411.57566910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15449 total energy-change (2. order) :-0.2197590E+01 (-0.3270693E-01) number of electron 674.0000010 magnetization 6.2976404 augmentation part 199.8741763 magnetization 4.1904275 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.095348 electrons x Angstroem Tr[quadrupol] -14404.805375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction 6.830555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58261E+00 rms(broyden)= 0.58258E+00 rms(prec ) = 0.76187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 10.6419 2.2619 2.2619 2.0488 1.3586 1.3586 0.7150 0.7150 0.7541 0.7541 0.6065 0.4221 0.4221 0.3653 0.3653 0.4209 0.3918 0.1249 0.3019 0.2515 0.2424 0.2265 0.1907 0.1907 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48248365 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399893.58709926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65925685 PAW double counting = 61599.70199983 -59976.95872072 entropy T*S EENTRO = 0.01381229 eigenvalues EBANDS = -2357.33944483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77356441 eV energy without entropy = -413.78737670 energy(sigma->0) = -413.77816851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15359 total energy-change (2. order) :-0.4415099E+00 (-0.3879316E-01) number of electron 674.0000010 magnetization 6.7141412 augmentation part 199.9162174 magnetization 6.0166045 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.309093 electrons x Angstroem Tr[quadrupol] -14408.631163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002795 eV added-field ion interaction -24.909470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47482E+00 rms(broyden)= 0.47481E+00 rms(prec ) = 0.58596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 12.0261 2.0411 1.6952 1.6952 1.6420 1.6420 0.7115 0.7115 0.7587 0.7587 0.7302 0.5738 0.5738 0.3650 0.3650 0.3962 0.3962 0.1249 0.3017 0.2705 0.2500 0.2435 0.2265 0.1907 0.1907 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.73993017 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399948.80878304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17106969 PAW double counting = 61564.17678133 -59941.93430594 entropy T*S EENTRO = 0.00550094 eigenvalues EBANDS = -2269.81941526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21507435 eV energy without entropy = -414.22057529 energy(sigma->0) = -414.21690800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14990 total energy-change (2. order) :-0.1084982E+01 (-0.2340072E-01) number of electron 674.0000010 magnetization 8.1813461 augmentation part 199.9150230 magnetization 7.2365528 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.419944 electrons x Angstroem Tr[quadrupol] -14406.903985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction -37.601640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42394E+00 rms(broyden)= 0.42391E+00 rms(prec ) = 0.49685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 12.8243 2.0776 1.9489 1.9489 1.6515 1.6515 0.8914 0.8914 0.7094 0.7094 0.6973 0.5270 0.5270 0.4986 0.3651 0.3651 0.4040 0.3508 0.1249 0.3014 0.2503 0.2422 0.2264 0.1906 0.1906 0.1661 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.04539616 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399932.64778981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10749045 PAW double counting = 61575.56027343 -59953.48788126 entropy T*S EENTRO = 0.00338119 eigenvalues EBANDS = -2273.13507410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30005619 eV energy without entropy = -415.30343737 energy(sigma->0) = -415.30118325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14373 total energy-change (2. order) :-0.8013568E+00 (-0.1406874E-01) number of electron 674.0000010 magnetization 6.5145675 augmentation part 199.8931324 magnetization 5.2170372 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.443046 electrons x Angstroem Tr[quadrupol] -14405.803335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005742 eV added-field ion interaction -40.992108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45484E+00 rms(broyden)= 0.45483E+00 rms(prec ) = 0.59553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 14.9558 2.2081 2.2081 2.0554 1.6278 1.6278 1.0452 1.0452 0.7095 0.7095 0.6397 0.6397 0.4973 0.4973 0.4638 0.3649 0.3649 0.1249 0.3635 0.3251 0.2974 0.2520 0.2418 0.2265 0.1907 0.1907 0.1661 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.65434475 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399920.50105672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46041158 PAW double counting = 61600.85355674 -59978.72598577 entropy T*S EENTRO = 0.01417066 eigenvalues EBANDS = -2282.11100199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10141299 eV energy without entropy = -416.11558365 energy(sigma->0) = -416.10613654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) : 0.3687550E+00 (-0.7342229E-02) number of electron 674.0000010 magnetization 3.7353332 augmentation part 199.9102940 magnetization 2.6436754 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.568826 electrons x Angstroem Tr[quadrupol] -14408.150356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009466 eV added-field ion interaction -33.960991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26502E+00 rms(broyden)= 0.26502E+00 rms(prec ) = 0.31599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 19.1530 1.9568 1.9568 1.8329 1.7845 1.7845 1.2507 1.2507 0.7089 0.7089 0.6737 0.6737 0.5379 0.5379 0.5367 0.3650 0.3650 0.3891 0.3825 0.1249 0.3068 0.2873 0.2516 0.2418 0.2265 0.1907 0.1907 0.1660 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.68173789 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399931.96739299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61023149 PAW double counting = 61617.04132033 -59994.98404414 entropy T*S EENTRO = 0.00754486 eigenvalues EBANDS = -2277.37620325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73265804 eV energy without entropy = -415.74020290 energy(sigma->0) = -415.73517299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12708 total energy-change (2. order) :-0.6381452E+00 (-0.6419801E-02) number of electron 674.0000010 magnetization 2.8105421 augmentation part 199.9760744 magnetization 2.2999896 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.609859 electrons x Angstroem Tr[quadrupol] -14409.526244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010881 eV added-field ion interaction -43.689147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20987E+00 rms(broyden)= 0.20986E+00 rms(prec ) = 0.24110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 20.9723 2.1437 2.1437 1.6997 1.6997 1.5898 1.3863 1.3863 0.7111 0.7111 0.7224 0.7224 0.5084 0.5084 0.5653 0.4996 0.3649 0.3649 0.1249 0.3496 0.3418 0.2971 0.2722 0.2522 0.2423 0.2265 0.1907 0.1907 0.1660 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.95216696 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399938.43868975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73060147 PAW double counting = 61623.40301857 -60001.68794263 entropy T*S EENTRO = 0.00715200 eigenvalues EBANDS = -2260.59125764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37080326 eV energy without entropy = -416.37795527 energy(sigma->0) = -416.37318726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.2943520E+00 (-0.2128864E-02) number of electron 674.0000010 magnetization 2.3576894 augmentation part 200.0072146 magnetization 2.0310616 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.583132 electrons x Angstroem Tr[quadrupol] -14409.742900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009948 eV added-field ion interaction -45.254117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26100E+00 rms(broyden)= 0.26099E+00 rms(prec ) = 0.34140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 21.4372 2.2377 2.2377 1.6956 1.6956 1.5421 1.4146 1.4146 0.7126 0.7126 0.7360 0.7360 0.5154 0.5154 0.5533 0.5533 0.3648 0.3648 0.3642 0.3642 0.1249 0.3018 0.2898 0.2513 0.2420 0.2265 0.1907 0.1907 0.2006 0.1661 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.38813005 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399934.52825082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36939107 PAW double counting = 61634.76791613 -60013.23969753 entropy T*S EENTRO = 0.00281209 eigenvalues EBANDS = -2262.67960402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66515527 eV energy without entropy = -416.66796736 energy(sigma->0) = -416.66609263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) : 0.1712722E+00 (-0.7516642E-03) number of electron 674.0000010 magnetization 1.9200639 augmentation part 200.0211957 magnetization 1.7035733 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.576208 electrons x Angstroem Tr[quadrupol] -14410.070985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009713 eV added-field ion interaction -32.682521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25479E+00 rms(broyden)= 0.25478E+00 rms(prec ) = 0.34276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 21.8307 2.3126 2.3126 1.7001 1.7001 1.5269 1.4616 1.4616 0.7122 0.7122 0.7729 0.7729 0.5591 0.5591 0.5760 0.5760 0.4667 0.3649 0.3649 0.3808 0.1249 0.3416 0.3020 0.2728 0.2518 0.2419 0.2265 0.1907 0.1907 0.1661 0.1768 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.95996114 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399927.15552165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48561122 PAW double counting = 61641.59117547 -60020.14853441 entropy T*S EENTRO = 0.00437839 eigenvalues EBANDS = -2282.48510099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49388306 eV energy without entropy = -416.49826145 energy(sigma->0) = -416.49534252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.1560251E-01 (-0.7139401E-03) number of electron 674.0000010 magnetization 1.2697108 augmentation part 200.0398891 magnetization 1.1404055 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.549493 electrons x Angstroem Tr[quadrupol] -14409.382754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008833 eV added-field ion interaction -36.085673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22325E+00 rms(broyden)= 0.22325E+00 rms(prec ) = 0.29910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 22.5803 2.5224 2.5224 1.7178 1.7178 1.5133 1.5133 1.5228 0.8897 0.8897 0.7083 0.7083 0.6369 0.6369 0.5560 0.5560 0.5472 0.3649 0.3649 0.3780 0.3780 0.1249 0.3072 0.2914 0.2693 0.2521 0.2420 0.2265 0.1907 0.1907 0.1729 0.1662 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.55768874 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399911.76674562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38696076 PAW double counting = 61646.79024032 -60025.41118026 entropy T*S EENTRO = 0.00266243 eigenvalues EBANDS = -2294.32325971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50948557 eV energy without entropy = -416.51214800 energy(sigma->0) = -416.51037305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.1679188E+00 (-0.1205821E-02) number of electron 674.0000010 magnetization 1.0374221 augmentation part 200.0714435 magnetization 1.0327232 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.490018 electrons x Angstroem Tr[quadrupol] -14408.610886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007025 eV added-field ion interaction -24.869791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17695E+00 rms(broyden)= 0.17695E+00 rms(prec ) = 0.23402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 22.9265 2.6589 2.6589 1.7618 1.7618 1.4903 1.4903 1.5149 0.9157 0.9157 0.7093 0.7093 0.6892 0.6892 0.5513 0.5513 0.5804 0.3649 0.3649 0.4485 0.1249 0.3519 0.3519 0.3027 0.2895 0.2265 0.2421 0.2527 0.2527 0.1907 0.1907 0.1729 0.1661 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.77537972 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399885.20047020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09008153 PAW double counting = 61650.18542675 -60028.87953448 entropy T*S EENTRO = 0.00267333 eigenvalues EBANDS = -2331.90510879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67740437 eV energy without entropy = -416.68007771 energy(sigma->0) = -416.67829548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.2074770E+00 (-0.8232968E-03) number of electron 674.0000010 magnetization 1.2216426 augmentation part 200.0989015 magnetization 1.2434658 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.408202 electrons x Angstroem Tr[quadrupol] -14407.551974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004875 eV added-field ion interaction -18.281542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14217E+00 rms(broyden)= 0.14217E+00 rms(prec ) = 0.18823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 22.9977 2.7461 2.7461 1.7912 1.7912 1.5363 1.4637 1.4637 0.9790 0.9790 0.7107 0.7107 0.8012 0.8012 0.5448 0.5448 0.5658 0.5658 0.3649 0.3649 0.3878 0.3878 0.1249 0.3213 0.3008 0.2752 0.2265 0.2532 0.2415 0.2437 0.1907 0.1907 0.1729 0.1661 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.36577820 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399857.41390214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77607737 PAW double counting = 61655.62498980 -60034.38523223 entropy T*S EENTRO = 0.00235982 eigenvalues EBANDS = -2366.10909995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88488139 eV energy without entropy = -416.88724121 energy(sigma->0) = -416.88566799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.1683392E+00 (-0.7420779E-03) number of electron 674.0000010 magnetization 1.4525366 augmentation part 200.1183090 magnetization 1.3978809 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.342471 electrons x Angstroem Tr[quadrupol] -14405.991347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003431 eV added-field ion interaction -19.424936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87203E-01 rms(broyden)= 0.87200E-01 rms(prec ) = 0.10582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 22.9486 2.8019 2.8019 1.7979 1.7979 1.5737 1.4506 1.4506 1.1046 1.1046 0.7102 0.7102 0.8175 0.8175 0.5480 0.5480 0.5811 0.5811 0.4622 0.3649 0.3649 0.3710 0.1249 0.3411 0.3015 0.2857 0.2643 0.2521 0.2420 0.2265 0.2240 0.1907 0.1907 0.1729 0.1661 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.22382819 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399827.95810325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51794235 PAW double counting = 61662.59021783 -60041.40425833 entropy T*S EENTRO = 0.00191757 eigenvalues EBANDS = -2394.27891273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05322061 eV energy without entropy = -417.05513818 energy(sigma->0) = -417.05385980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.1821800E+00 (-0.4511818E-03) number of electron 674.0000010 magnetization 1.6184434 augmentation part 200.1317701 magnetization 1.4854524 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.269158 electrons x Angstroem Tr[quadrupol] -14404.890631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction -14.463582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67983E-01 rms(broyden)= 0.67981E-01 rms(prec ) = 0.75625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 22.9092 2.9032 2.9032 1.8250 1.8250 1.6460 1.3356 1.3356 1.3365 1.3365 0.8489 0.8489 0.7095 0.7095 0.6230 0.6230 0.5479 0.5479 0.5134 0.3649 0.3649 0.3685 0.3685 0.1249 0.3080 0.3039 0.2790 0.2265 0.2525 0.2417 0.2441 0.1907 0.1907 0.1819 0.1729 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.18649348 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399804.91002138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27690312 PAW double counting = 61667.30800527 -60046.15448758 entropy T*S EENTRO = 0.00169419 eigenvalues EBANDS = -2422.19813545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23540060 eV energy without entropy = -417.23709478 energy(sigma->0) = -417.23596532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.9077259E-01 (-0.5670133E-03) number of electron 674.0000010 magnetization 1.4437209 augmentation part 200.1496620 magnetization 1.2385427 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.172960 electrons x Angstroem Tr[quadrupol] -14403.416132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction -8.778192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55809E-01 rms(broyden)= 0.55806E-01 rms(prec ) = 0.58362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 22.9575 3.0444 3.0444 1.8677 1.8677 1.8459 1.5461 1.5461 1.2539 1.2539 0.9183 0.9183 0.7095 0.7095 0.6621 0.6621 0.5475 0.5475 0.5346 0.3649 0.3649 0.4336 0.3604 0.3604 0.1249 0.3139 0.2989 0.2711 0.2526 0.2265 0.2427 0.2408 0.1907 0.1907 0.1729 0.1661 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87312790 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399773.91054115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10713573 PAW double counting = 61671.75868130 -60050.64269371 entropy T*S EENTRO = 0.00180634 eigenvalues EBANDS = -2458.76783737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32617319 eV energy without entropy = -417.32797953 energy(sigma->0) = -417.32677530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11950 total energy-change (2. order) :-0.3108220E-01 (-0.6597823E-03) number of electron 674.0000010 magnetization 0.9862542 augmentation part 200.1705495 magnetization 0.7749734 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061071 electrons x Angstroem Tr[quadrupol] -14401.587242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -3.099513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45502E-01 rms(broyden)= 0.45499E-01 rms(prec ) = 0.48562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 23.0638 3.9572 2.4842 2.4842 1.8415 1.8415 1.7433 1.7433 1.2031 1.2031 1.0243 1.0243 0.7097 0.7097 0.7008 0.7008 0.5480 0.5480 0.5622 0.5622 0.3649 0.3649 0.3961 0.3771 0.1249 0.3373 0.3013 0.2990 0.2703 0.2527 0.2265 0.2420 0.2398 0.1907 0.1907 0.1729 0.1678 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55257318 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399734.84709138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97653458 PAW double counting = 61673.57624505 -60052.48279425 entropy T*S EENTRO = 0.00163125 eigenvalues EBANDS = -2503.38850158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35725539 eV energy without entropy = -417.35888663 energy(sigma->0) = -417.35779914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12982 total energy-change (2. order) :-0.3359008E-01 (-0.1342019E-02) number of electron 674.0000010 magnetization 0.7483606 augmentation part 200.1947186 magnetization 0.5869491 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080457 electrons x Angstroem Tr[quadrupol] -14399.055710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 2.883165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54604E-01 rms(broyden)= 0.54600E-01 rms(prec ) = 0.68318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 23.1861 5.6683 2.6330 2.6330 1.8430 1.8430 1.5981 1.5981 1.3012 1.3012 1.2227 0.7097 0.7097 0.8903 0.7196 0.7196 0.7390 0.5483 0.5483 0.5560 0.5104 0.3649 0.3649 0.3693 0.3693 0.1249 0.3246 0.3029 0.2906 0.2686 0.2526 0.2265 0.2422 0.2397 0.1907 0.1907 0.1729 0.1677 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53517072 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399682.37747127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83563379 PAW double counting = 61678.11593933 -60057.05113586 entropy T*S EENTRO = 0.00138995 eigenvalues EBANDS = -2561.70451989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39084546 eV energy without entropy = -417.39223541 energy(sigma->0) = -417.39130878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11748 total energy-change (2. order) :-0.6234035E-01 (-0.5841165E-03) number of electron 674.0000010 magnetization 0.6678739 augmentation part 200.2005719 magnetization 0.5357795 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.134444 electrons x Angstroem Tr[quadrupol] -14397.878655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction 10.032440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73316E-01 rms(broyden)= 0.73315E-01 rms(prec ) = 0.99026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 23.1877 6.8779 2.6840 2.6840 1.8559 1.8559 1.7593 1.4028 1.4028 1.2718 1.2718 0.9042 0.9042 0.7097 0.7097 0.6802 0.6802 0.5481 0.5481 0.5765 0.5765 0.3649 0.3649 0.3839 0.3839 0.3589 0.1249 0.3190 0.3018 0.2879 0.2673 0.2528 0.2265 0.2420 0.2395 0.1907 0.1907 0.1729 0.1677 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68410580 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399656.52456741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74268283 PAW double counting = 61684.54524462 -60063.50095429 entropy T*S EENTRO = 0.00116190 eigenvalues EBANDS = -2594.65500704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45318582 eV energy without entropy = -417.45434772 energy(sigma->0) = -417.45357312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.7727729E-01 (-0.3246200E-03) number of electron 674.0000010 magnetization 0.5150228 augmentation part 200.2013948 magnetization 0.3899402 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.184478 electrons x Angstroem Tr[quadrupol] -14397.003985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000996 eV added-field ion interaction 9.362794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69004E-01 rms(broyden)= 0.69003E-01 rms(prec ) = 0.91152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 23.1701 8.0086 2.6404 2.6404 2.0553 1.8559 1.8559 1.5629 1.5629 1.1626 1.1626 0.9771 0.9771 0.7096 0.7096 0.7234 0.7234 0.5474 0.5474 0.6001 0.6001 0.4866 0.3649 0.3649 0.3750 0.3750 0.1249 0.3389 0.3069 0.2951 0.2802 0.2653 0.2527 0.2265 0.2421 0.2396 0.1907 0.1907 0.1729 0.1677 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.01399304 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399642.60726372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65365703 PAW double counting = 61691.70857842 -60070.69589177 entropy T*S EENTRO = 0.00093708 eigenvalues EBANDS = -2607.85862095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53046311 eV energy without entropy = -417.53140019 energy(sigma->0) = -417.53077547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.9004009E-01 (-0.2188548E-03) number of electron 674.0000010 magnetization 0.2185642 augmentation part 200.1997186 magnetization 0.1235782 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.197380 electrons x Angstroem Tr[quadrupol] -14396.805852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction 15.317715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54923E-01 rms(broyden)= 0.54923E-01 rms(prec ) = 0.70511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 23.4227 9.1149 2.6051 2.6051 2.2741 1.8312 1.8312 1.7524 1.7524 1.2011 1.2011 1.0111 1.0111 0.7096 0.7096 0.7498 0.7498 0.5475 0.5475 0.6215 0.6215 0.5601 0.3649 0.3649 0.4276 0.3632 0.3632 0.1249 0.3247 0.3048 0.2887 0.2711 0.2265 0.2536 0.2536 0.2420 0.2397 0.1907 0.1907 0.1729 0.1677 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.96877032 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399636.02606140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55980377 PAW double counting = 61697.46696440 -60076.48250520 entropy T*S EENTRO = 0.00087191 eigenvalues EBANDS = -2620.36249476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62050320 eV energy without entropy = -417.62137511 energy(sigma->0) = -417.62079383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.6414405E-01 (-0.2336106E-03) number of electron 674.0000010 magnetization -0.0323170 augmentation part 200.1962438 magnetization -0.0626107 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.188755 electrons x Angstroem Tr[quadrupol] -14396.802276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 16.901067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31860E-01 rms(broyden)= 0.31859E-01 rms(prec ) = 0.38589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 23.8520 9.5973 2.6103 2.6103 2.2085 1.8245 1.8245 1.8996 1.8996 1.2662 1.2662 1.0657 1.0657 0.7096 0.7096 0.7528 0.7528 0.5477 0.5477 0.6556 0.6556 0.6086 0.5038 0.3649 0.3649 0.1249 0.3731 0.3731 0.3582 0.3180 0.3025 0.2898 0.2687 0.2265 0.2523 0.2475 0.2418 0.2395 0.1907 0.1907 0.1729 0.1677 0.1660 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.55221953 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399635.46297334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49936740 PAW double counting = 61698.80459451 -60077.82867524 entropy T*S EENTRO = 0.00075219 eigenvalues EBANDS = -2622.50408005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68464725 eV energy without entropy = -417.68539943 energy(sigma->0) = -417.68489797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.2093369E-01 (-0.1254855E-03) number of electron 674.0000010 magnetization -0.0899386 augmentation part 200.1919121 magnetization -0.0646876 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.163250 electrons x Angstroem Tr[quadrupol] -14396.978493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000780 eV added-field ion interaction 15.591536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21687E-01 rms(broyden)= 0.21687E-01 rms(prec ) = 0.26594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 24.1152 8.4067 2.7897 1.8582 1.8582 1.9180 1.9180 1.7438 1.1551 1.1551 1.0198 0.8629 0.8629 0.6919 0.6919 0.7778 0.5932 0.5932 0.5425 0.4608 0.4608 0.0980 0.3740 0.3500 0.3500 0.3188 0.3026 0.2813 0.2813 0.1728 0.1654 0.1668 0.1677 0.1924 0.1906 0.2697 0.2315 0.2395 0.2472 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24295109 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399639.81763032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49038920 PAW double counting = 61694.36080896 -60073.36006556 entropy T*S EENTRO = 0.00096327 eigenvalues EBANDS = -2616.87714531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70558093 eV energy without entropy = -417.70654420 energy(sigma->0) = -417.70590202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) : 0.3448168E-01 (-0.1779748E-03) number of electron 674.0000010 magnetization 0.0666800 augmentation part 200.1792323 magnetization 0.1106210 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.118066 electrons x Angstroem Tr[quadrupol] -14397.363642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction 7.753515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13192E-01 rms(broyden)= 0.13189E-01 rms(prec ) = 0.15178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 23.7685 9.0149 2.7878 2.1867 2.1867 1.8360 1.8360 1.2954 1.2954 1.1322 1.1322 0.8866 0.8866 0.7062 0.7062 0.8466 0.6438 0.6438 0.5488 0.4987 0.4987 0.0937 0.3817 0.3699 0.3396 0.3396 0.3152 0.3031 0.2840 0.2840 0.1728 0.1655 0.1668 0.1677 0.1925 0.1906 0.2319 0.2680 0.2394 0.2480 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40530258 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399655.03879121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56579628 PAW double counting = 61685.97821797 -60064.91364438 entropy T*S EENTRO = 0.00124231 eigenvalues EBANDS = -2593.92337057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67109925 eV energy without entropy = -417.67234156 energy(sigma->0) = -417.67151335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.2744549E-01 (-0.7984889E-04) number of electron 674.0000010 magnetization 0.0477068 augmentation part 200.1727376 magnetization 0.0549146 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.107883 electrons x Angstroem Tr[quadrupol] -14397.423444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction 9.337934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16971E-01 rms(broyden)= 0.16970E-01 rms(prec ) = 0.24825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 23.7967 9.5326 2.8057 2.3329 2.3329 1.8374 1.8374 1.5243 1.5243 1.1021 1.1021 0.8572 0.8572 0.8875 0.6981 0.6981 0.6981 0.6981 0.5646 0.5201 0.5201 0.4904 0.0938 0.3789 0.3530 0.3530 0.1728 0.1655 0.1668 0.1676 0.1924 0.1906 0.3224 0.3123 0.2963 0.2842 0.2842 0.2314 0.2684 0.2394 0.2477 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98978825 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399656.23609232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55265735 PAW double counting = 61686.18948579 -60065.10324935 entropy T*S EENTRO = 0.00118570 eigenvalues EBANDS = -2594.34646792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69854474 eV energy without entropy = -417.69973044 energy(sigma->0) = -417.69893998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.4263923E-01 (-0.6030114E-04) number of electron 674.0000010 magnetization -0.0225703 augmentation part 200.1710369 magnetization -0.0163558 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.093250 electrons x Angstroem Tr[quadrupol] -14397.469175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 8.906068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18011E-01 rms(broyden)= 0.18010E-01 rms(prec ) = 0.26938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 23.9058 9.9475 2.8074 2.4210 2.4210 1.8411 1.8411 1.6617 1.6617 1.1390 1.1390 1.0006 0.8786 0.8786 0.6759 0.6759 0.6861 0.6861 0.6040 0.5557 0.5053 0.5053 0.0958 0.4369 0.3841 0.3505 0.3505 0.1729 0.1655 0.1668 0.1677 0.1925 0.1906 0.3232 0.3129 0.2973 0.2838 0.2838 0.2313 0.2679 0.2394 0.2478 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55800810 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399657.42057525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51223733 PAW double counting = 61684.60931841 -60063.51441949 entropy T*S EENTRO = 0.00117105 eigenvalues EBANDS = -2592.74107189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74118397 eV energy without entropy = -417.74235502 energy(sigma->0) = -417.74157432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.3519756E-01 (-0.3335345E-04) number of electron 674.0000010 magnetization -0.0258356 augmentation part 200.1724715 magnetization -0.0090178 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.081118 electrons x Angstroem Tr[quadrupol] -14397.403909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 5.811137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17201E-01 rms(broyden)= 0.17200E-01 rms(prec ) = 0.25787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 23.8479 10.9057 2.6944 2.6009 2.6009 1.8536 1.8536 1.7488 1.7488 1.4385 1.1390 1.1390 0.8708 0.8708 0.6695 0.6695 0.7484 0.7148 0.7148 0.5664 0.5228 0.5228 0.4951 0.0992 0.3845 0.3562 0.3562 0.3429 0.1655 0.1678 0.1667 0.1729 0.1927 0.1906 0.3208 0.3039 0.2839 0.2839 0.2908 0.2310 0.2394 0.2478 0.2455 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46313915 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399658.50681944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47458179 PAW double counting = 61682.49004063 -60061.39483477 entropy T*S EENTRO = 0.00126255 eigenvalues EBANDS = -2588.55789920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77638153 eV energy without entropy = -417.77764408 energy(sigma->0) = -417.77680238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.2563287E-01 (-0.3881442E-04) number of electron 674.0000010 magnetization -0.0325022 augmentation part 200.1725422 magnetization -0.0197083 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.068315 electrons x Angstroem Tr[quadrupol] -14397.444895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 4.486284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10884E-01 rms(broyden)= 0.10883E-01 rms(prec ) = 0.16060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 21.3908 8.6679 2.5633 2.3944 2.3944 1.9986 1.9986 1.7640 1.3771 1.3771 0.7850 0.7850 0.8042 0.8042 0.7272 0.7272 0.0450 0.6039 0.5378 0.4714 0.4714 0.4907 0.3881 0.3881 0.3531 0.1656 0.1668 0.1681 0.1718 0.1909 0.2092 0.3241 0.3107 0.2976 0.2926 0.2681 0.2393 0.2481 0.2456 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13834201 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399660.50617724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45031968 PAW double counting = 61681.32654343 -60060.23200826 entropy T*S EENTRO = 0.00130026 eigenvalues EBANDS = -2585.23448203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80201440 eV energy without entropy = -417.80331466 energy(sigma->0) = -417.80244782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9198 total energy-change (2. order) : 0.1616014E-02 (-0.5858388E-05) number of electron 674.0000010 magnetization -0.0251790 augmentation part 200.1731206 magnetization -0.0113288 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.069386 electrons x Angstroem Tr[quadrupol] -14397.468351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 4.349590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56924E-02 rms(broyden)= 0.56920E-02 rms(prec ) = 0.79849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 21.3846 9.2138 2.7792 2.7792 2.0252 2.0252 2.1128 2.1128 1.3605 1.3605 0.9543 0.7731 0.7731 0.8130 0.7238 0.7238 0.6127 0.0401 0.5095 0.5095 0.5459 0.4711 0.3934 0.3934 0.3769 0.3499 0.1657 0.1665 0.1682 0.1718 0.1909 0.2089 0.3231 0.3039 0.2954 0.2954 0.2683 0.2394 0.2481 0.2454 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00164375 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399660.98367295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45299020 PAW double counting = 61682.34242262 -60061.25678747 entropy T*S EENTRO = 0.00129047 eigenvalues EBANDS = -2584.61243278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80039839 eV energy without entropy = -417.80168887 energy(sigma->0) = -417.80082855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9230 total energy-change (2. order) :-0.5061439E-02 (-0.7750875E-05) number of electron 674.0000010 magnetization -0.0017323 augmentation part 200.1727089 magnetization 0.0088619 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.062312 electrons x Angstroem Tr[quadrupol] -14397.548985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 4.092063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29809E-02 rms(broyden)= 0.29803E-02 rms(prec ) = 0.33501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 21.3215 9.3019 3.3328 2.8049 2.0043 2.0043 2.1085 2.1085 1.3600 1.3600 1.0347 0.7996 0.7996 0.7677 0.7677 0.7489 0.7489 0.6005 0.6005 0.0397 0.5446 0.4363 0.4363 0.3851 0.3851 0.2046 0.1910 0.1718 0.1682 0.1657 0.1666 0.3523 0.3437 0.3176 0.3016 0.2990 0.2854 0.2703 0.2651 0.2395 0.2456 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.74414461 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399662.55872278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45038810 PAW double counting = 61682.05274656 -60060.96477760 entropy T*S EENTRO = 0.00131784 eigenvalues EBANDS = -2582.78470432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80545983 eV energy without entropy = -417.80677767 energy(sigma->0) = -417.80589911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8638 total energy-change (2. order) :-0.8320252E-03 (-0.5424227E-05) number of electron 674.0000010 magnetization -0.0007572 augmentation part 200.1721514 magnetization 0.0042379 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.056214 electrons x Angstroem Tr[quadrupol] -14397.647297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 4.027042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18802E-02 rms(broyden)= 0.18798E-02 rms(prec ) = 0.20147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 21.3698 9.8095 3.5779 2.7913 2.0143 2.0143 2.0998 2.0998 1.3256 1.3256 1.3629 0.8944 0.8944 0.7629 0.7629 0.7634 0.7634 0.7371 0.6242 0.0312 0.5404 0.4370 0.4065 0.4065 0.4161 0.3788 0.1657 0.1663 0.1683 0.1718 0.1910 0.2050 0.3519 0.3339 0.3212 0.2968 0.3011 0.2885 0.2711 0.2662 0.2394 0.2456 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67914406 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399664.38915174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45326199 PAW double counting = 61682.16158230 -60061.07384627 entropy T*S EENTRO = 0.00131862 eigenvalues EBANDS = -2580.89274859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80629185 eV energy without entropy = -417.80761048 energy(sigma->0) = -417.80673140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7699 total energy-change (2. order) :-0.1369621E-02 (-0.3503973E-05) number of electron 674.0000010 magnetization -0.0019019 augmentation part 200.1724419 magnetization 0.0014966 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.053750 electrons x Angstroem Tr[quadrupol] -14397.682619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 4.010948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20397E-02 rms(broyden)= 0.20395E-02 rms(prec ) = 0.25353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 21.3935 10.3128 3.5560 2.9155 1.9952 1.9952 2.1582 2.1582 1.6743 1.3617 1.3617 0.8827 0.8827 0.7821 0.7821 0.8142 0.7999 0.7999 0.6197 0.0342 0.5377 0.5377 0.4478 0.4478 0.3925 0.3925 0.1658 0.1664 0.1683 0.1718 0.1910 0.2010 0.3564 0.3516 0.3211 0.3211 0.3014 0.2931 0.2820 0.2706 0.2660 0.2394 0.2456 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66305891 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399664.96046880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45197355 PAW double counting = 61682.12562351 -60061.03912743 entropy T*S EENTRO = 0.00131225 eigenvalues EBANDS = -2580.30418123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80766148 eV energy without entropy = -417.80897373 energy(sigma->0) = -417.80809889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7062 total energy-change (2. order) :-0.9994052E-03 (-0.1728620E-05) number of electron 674.0000010 magnetization 0.0013590 augmentation part 200.1725817 magnetization 0.0039397 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.052979 electrons x Angstroem Tr[quadrupol] -14397.693426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 4.111434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14681E-02 rms(broyden)= 0.14679E-02 rms(prec ) = 0.18704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 11.8572 9.0532 2.8076 2.8076 1.9057 1.9057 1.6077 1.6077 1.4812 1.4812 0.9609 0.8788 0.8788 0.7007 0.7007 0.6505 0.6505 0.0327 0.5593 0.5593 0.5156 0.4024 0.4014 0.1903 0.1721 0.1681 0.1658 0.1664 0.3607 0.3494 0.3494 0.3225 0.2394 0.2483 0.2431 0.2660 0.2675 0.2971 0.2971 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76354725 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399665.03580042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45040413 PAW double counting = 61682.27875260 -60061.19328520 entropy T*S EENTRO = 0.00130840 eigenvalues EBANDS = -2580.32773540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80866088 eV energy without entropy = -417.80996928 energy(sigma->0) = -417.80909701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6301 total energy-change (2. order) :-0.5351603E-03 (-0.6984133E-06) number of electron 674.0000010 magnetization 0.0008443 augmentation part 200.1724222 magnetization 0.0022433 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.052157 electrons x Angstroem Tr[quadrupol] -14397.696183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 4.047669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79690E-03 rms(broyden)= 0.79650E-03 rms(prec ) = 0.96152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 12.1850 9.0196 2.9840 2.9840 1.8962 1.8962 1.8280 1.8280 1.4670 1.4670 1.1780 0.8339 0.8339 0.6989 0.6989 0.0371 0.6689 0.6175 0.6175 0.6246 0.5267 0.5267 0.4060 0.3825 0.1902 0.1719 0.1682 0.1658 0.1665 0.3536 0.3398 0.3225 0.2971 0.2971 0.2900 0.2394 0.2482 0.2425 0.2602 0.2680 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69978472 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399665.16879582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45020037 PAW double counting = 61682.42518105 -60061.33963196 entropy T*S EENTRO = 0.00131110 eigenvalues EBANDS = -2580.13139326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80919604 eV energy without entropy = -417.81050714 energy(sigma->0) = -417.80963308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5800 total energy-change (2. order) :-0.4247277E-03 (-0.5882447E-06) number of electron 674.0000010 magnetization -0.0030036 augmentation part 200.1724272 magnetization -0.0019892 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.050832 electrons x Angstroem Tr[quadrupol] -14397.705880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 3.944846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58856E-03 rms(broyden)= 0.58806E-03 rms(prec ) = 0.69130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 12.7678 9.1870 3.2916 2.8043 1.9548 1.9548 1.9024 1.9024 1.4467 1.4467 1.2337 0.8480 0.8480 0.7002 0.7002 0.7644 0.0368 0.6512 0.6512 0.5802 0.5294 0.5294 0.4058 0.1902 0.1719 0.1682 0.1658 0.1665 0.3826 0.3859 0.3538 0.3404 0.3226 0.2396 0.2420 0.2481 0.2507 0.2643 0.2672 0.2981 0.2898 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.59696506 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399665.42782633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45022635 PAW double counting = 61682.46109244 -60061.37557005 entropy T*S EENTRO = 0.00130692 eigenvalues EBANDS = -2579.76996291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80962077 eV energy without entropy = -417.81092769 energy(sigma->0) = -417.81005641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) :-0.2502021E-03 (-0.2584291E-06) number of electron 674.0000010 magnetization -0.0028240 augmentation part 200.1724443 magnetization -0.0012443 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.049875 electrons x Angstroem Tr[quadrupol] -14397.721433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 4.019362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69320E-03 rms(broyden)= 0.69280E-03 rms(prec ) = 0.91174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 12.8738 9.1816 3.4270 2.7322 1.9917 1.9917 1.9749 1.9749 1.3930 1.3930 1.3082 0.9998 0.8330 0.8330 0.7087 0.7087 0.0346 0.6887 0.6309 0.6309 0.5887 0.5284 0.5284 0.4056 0.3825 0.1898 0.1718 0.1682 0.1658 0.1665 0.3542 0.3406 0.3268 0.3156 0.3015 0.2899 0.2792 0.2395 0.2417 0.2481 0.2513 0.2668 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67148425 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399665.61451252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45027211 PAW double counting = 61682.43634542 -60061.35072928 entropy T*S EENTRO = 0.00130657 eigenvalues EBANDS = -2579.65818528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80987097 eV energy without entropy = -417.81117754 energy(sigma->0) = -417.81030650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4103 total energy-change (2. order) :-0.1836911E-03 (-0.1576168E-06) number of electron 674.0000010 magnetization -0.0033023 augmentation part 200.1723217 magnetization -0.0018213 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.049108 electrons x Angstroem Tr[quadrupol] -14397.699578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 3.371490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65621E-03 rms(broyden)= 0.65580E-03 rms(prec ) = 0.91386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 12.9133 9.1541 3.7506 2.3278 2.2559 2.2559 1.9878 1.9878 1.3497 1.3497 1.2828 1.2828 0.8397 0.8397 0.7716 0.6973 0.6973 0.6501 0.6501 0.0348 0.5894 0.5259 0.5259 0.4520 0.4065 0.3812 0.1898 0.1719 0.1682 0.1658 0.1665 0.3547 0.3403 0.3242 0.3132 0.3025 0.2899 0.2745 0.2668 0.2395 0.2419 0.2615 0.2487 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02361484 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399665.83799716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45078134 PAW double counting = 61682.48826368 -60061.40245248 entropy T*S EENTRO = 0.00130695 eigenvalues EBANDS = -2578.78771959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81005466 eV energy without entropy = -417.81136162 energy(sigma->0) = -417.81049031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1140789E-03 (-0.1056187E-06) number of electron 674.0000010 magnetization 0.0011842 augmentation part 200.1722863 magnetization 0.0026760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.048432 electrons x Angstroem Tr[quadrupol] -14397.702393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 3.180601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46801E-03 rms(broyden)= 0.46743E-03 rms(prec ) = 0.63598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 10.2872 7.3285 4.8009 2.2131 2.2131 1.9065 1.6498 1.6498 1.2988 1.2988 1.0656 1.0656 0.8226 0.8226 0.0332 0.7303 0.6780 0.5245 0.5245 0.5971 0.5679 0.5679 0.4203 0.1712 0.1712 0.1675 0.1661 0.3793 0.3608 0.3524 0.3271 0.3011 0.2972 0.2972 0.2378 0.2396 0.2498 0.2604 0.2692 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83272707 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.05945977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45114798 PAW double counting = 61682.50398541 -60061.41827531 entropy T*S EENTRO = 0.00130570 eigenvalues EBANDS = -2578.37574758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81016874 eV energy without entropy = -417.81147444 energy(sigma->0) = -417.81060397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3689 total energy-change (2. order) : 0.2463929E-04 (-0.9651250E-07) number of electron 674.0000010 magnetization -0.0003533 augmentation part 200.1722434 magnetization -0.0000423 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.047626 electrons x Angstroem Tr[quadrupol] -14397.716159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 3.127640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31526E-03 rms(broyden)= 0.31441E-03 rms(prec ) = 0.42776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 10.4567 6.9627 4.9244 2.4097 2.4097 1.7736 1.7736 1.5726 1.5726 1.4116 1.0360 1.0360 0.9516 0.7695 0.7695 0.0351 0.5404 0.5404 0.6648 0.6083 0.6083 0.5329 0.5329 0.4168 0.3844 0.1712 0.1712 0.1674 0.1661 0.3525 0.3377 0.3280 0.2938 0.2938 0.2988 0.2366 0.2396 0.2492 0.2583 0.2692 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77976871 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.34957755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45180104 PAW double counting = 61682.49229371 -60061.40664610 entropy T*S EENTRO = 0.00130856 eigenvalues EBANDS = -2578.03324024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81014410 eV energy without entropy = -417.81145266 energy(sigma->0) = -417.81058029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2981 total energy-change (2. order) :-0.1089903E-03 (-0.3728979E-07) number of electron 674.0000010 magnetization -0.0001648 augmentation part 200.1722800 magnetization 0.0003537 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.047302 electrons x Angstroem Tr[quadrupol] -14397.733357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 3.388633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50660E-03 rms(broyden)= 0.50607E-03 rms(prec ) = 0.71811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 10.5002 7.1112 4.9815 3.1673 2.3705 1.8803 1.8803 1.6381 1.6381 1.2106 1.1067 1.1067 1.0359 0.8207 0.8207 0.0363 0.6684 0.6684 0.5126 0.5126 0.6016 0.5810 0.5810 0.4211 0.1710 0.1710 0.1675 0.1661 0.3907 0.3907 0.3516 0.3321 0.3212 0.2355 0.2396 0.2912 0.2912 0.2899 0.2490 0.2585 0.2684 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.04076285 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.40167304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45167897 PAW double counting = 61682.47864451 -60061.39315597 entropy T*S EENTRO = 0.00130780 eigenvalues EBANDS = -2578.24196598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81025309 eV energy without entropy = -417.81156090 energy(sigma->0) = -417.81068903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.7610973E-04 (-0.5430802E-07) number of electron 674.0000010 magnetization -0.0013560 augmentation part 200.1723176 magnetization -0.0009333 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.047501 electrons x Angstroem Tr[quadrupol] -14397.653209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 1.702194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20660E-03 rms(broyden)= 0.20523E-03 rms(prec ) = 0.26250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 10.6559 6.4254 5.5932 3.6962 2.3370 1.9385 1.9385 1.6452 1.6452 1.1675 1.1675 1.1385 1.1385 0.8277 0.8277 0.0384 0.5220 0.5220 0.6653 0.6653 0.6018 0.6018 0.5526 0.4966 0.4243 0.3869 0.1709 0.1709 0.1659 0.1675 0.3549 0.3392 0.3231 0.3139 0.2897 0.2897 0.2336 0.2394 0.2490 0.2587 0.2736 0.2697 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35432295 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.50900688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45173763 PAW double counting = 61682.46194336 -60061.37649620 entropy T*S EENTRO = 0.00130911 eigenvalues EBANDS = -2576.44828693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81032920 eV energy without entropy = -417.81163831 energy(sigma->0) = -417.81076557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2673 total energy-change (2. order) :-0.3395444E-04 (-0.2019839E-07) number of electron 674.0000010 magnetization -0.0017205 augmentation part 200.1723292 magnetization -0.0010725 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.047289 electrons x Angstroem Tr[quadrupol] -14397.621422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 0.989127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18059E-03 rms(broyden)= 0.17911E-03 rms(prec ) = 0.22802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 10.6635 6.1994 6.1994 3.8166 2.3391 1.9037 1.9037 1.6439 1.6439 1.1924 1.1924 1.1896 1.1896 0.8590 0.8590 0.0388 0.5248 0.5248 0.6703 0.6703 0.6125 0.6101 0.6101 0.5420 0.4267 0.1710 0.1710 0.1660 0.1673 0.3824 0.3824 0.3546 0.2140 0.3400 0.3248 0.2994 0.2896 0.2896 0.2694 0.2727 0.2585 0.2372 0.2485 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64125683 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.56421621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45173999 PAW double counting = 61682.44269500 -60061.35720000 entropy T*S EENTRO = 0.00131043 eigenvalues EBANDS = -2575.68009694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81036316 eV energy without entropy = -417.81167359 energy(sigma->0) = -417.81079997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.1212360E-04 (-0.8919889E-08) number of electron 674.0000010 magnetization 0.0004952 augmentation part 200.1723196 magnetization 0.0012128 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.047019 electrons x Angstroem Tr[quadrupol] -14397.609725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 0.702912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13102E-03 rms(broyden)= 0.12897E-03 rms(prec ) = 0.14675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 10.1774 4.8279 3.9072 3.4882 2.2582 1.6887 1.6887 1.5164 1.3419 1.3419 1.3389 1.0182 0.8012 0.8012 0.7772 0.0415 0.6411 0.6411 0.5842 0.5842 0.5866 0.4674 0.4062 0.1788 0.1714 0.1656 0.1674 0.3680 0.3728 0.3528 0.3281 0.3168 0.3003 0.2365 0.2376 0.2482 0.2592 0.2858 0.2741 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35504264 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.59872245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45176513 PAW double counting = 61682.43838592 -60061.35282319 entropy T*S EENTRO = 0.00130861 eigenvalues EBANDS = -2575.35947970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81037528 eV energy without entropy = -417.81168389 energy(sigma->0) = -417.81081148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2642 total energy-change (2. order) :-0.4786889E-05 (-0.1740615E-07) number of electron 674.0000010 magnetization 0.0004952 augmentation part 200.1723196 magnetization 0.0012128 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.046715 electrons x Angstroem Tr[quadrupol] -14397.611593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 0.698358 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35048894 Ewald energy TEWEN = 349792.30351445 -Hartree energ DENC = -399666.63390187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45189392 PAW double counting = 61682.44503085 -60061.35936370 entropy T*S EENTRO = 0.00130780 eigenvalues EBANDS = -2575.31998376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81038007 eV energy without entropy = -417.81168786 energy(sigma->0) = -417.81081600 -------------------------------------------------------------------------------------------------------- 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 -73.9161 2 -73.9137 3 -73.9183 4 -73.9078 5 -73.9140 6 -73.8929 7 -73.9112 8 -73.9136 9 -73.8927 10 -73.9083 11 -73.9085 12 -73.9089 13 -73.8942 14 -73.9056 15 -73.9096 16 -73.8943 17 -74.4314 18 -74.4266 19 -74.4378 20 -74.4249 21 -74.4285 22 -74.4275 23 -74.4269 24 -74.4020 25 -74.4325 26 -74.4376 27 -74.4234 28 -74.4054 29 -74.4458 30 -74.4355 31 -74.4001 32 -74.4392 33 -74.4257 34 -74.4092 35 -74.4410 36 -74.4213 37 -74.4140 38 -74.4224 39 -74.4227 40 -74.4158 41 -74.4216 42 -74.4334 43 -74.4306 44 -74.4229 45 -74.4213 46 -74.4267 47 -74.4237 48 -74.4132 49 -73.9881 50 -73.8858 51 -74.1960 52 -73.8961 53 -73.9002 54 -73.9192 55 -73.8954 56 -73.9306 57 -73.8896 58 -73.8965 59 -73.9127 60 -73.9248 61 -73.9286 62 -73.9096 63 -73.9362 64 -73.9261 65 -41.0139 66 -40.7873 67 -39.8933 68 -40.5857 69 -77.6774 70 -77.1456 71 -75.9612 72 -76.3036 73 -94.5121 E-fermi : -0.2532 XC(G=0): -5.1597 alpha+bet : -5.3828 Fermi energy: -0.2532374857 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9376 1.00000 2 -22.1444 1.00000 3 -21.4617 1.00000 4 -20.3782 1.00000 5 -10.3394 1.00000 6 -9.8640 1.00000 7 -9.7419 1.00000 8 -9.4415 1.00000 9 -8.5003 1.00000 10 -8.0326 1.00000 11 -8.0278 1.00000 12 -8.0259 1.00000 13 -8.0231 1.00000 14 -8.0179 1.00000 15 -8.0165 1.00000 16 -7.4225 1.00000 17 -7.3426 1.00000 18 -7.3056 1.00000 19 -7.1015 1.00000 20 -7.0928 1.00000 21 -7.0899 1.00000 22 -6.9747 1.00000 23 -6.9524 1.00000 24 -6.9485 1.00000 25 -6.9471 1.00000 26 -6.9298 1.00000 27 -6.9283 1.00000 28 -6.9260 1.00000 29 -6.9234 1.00000 30 -6.9225 1.00000 31 -6.6528 1.00000 32 -6.4896 1.00000 33 -6.4859 1.00000 34 -6.4752 1.00000 35 -6.2385 1.00000 36 -6.2151 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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) -37.64277 E6 (eV) : -19.8916 E8 (eV) : -17.7512 % 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 385438.98457384693.93613************ -227.18070 251.88854 154.02149 Hartree395617.59783395013.42771************ -101.42452 178.64821 178.99540 E(xc) -2990.44288 -2991.07711 -3010.17943 -0.50225 0.26266 -0.19771 Local ************************799120.43302 303.11954 -424.51177 -340.15573 n-local 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-.210E+01 -.151E-04 -.371E-04 0.401E-02 ----------------------------------------------------------------------------------------------- -.235E+02 0.908E+01 0.247E+02 0.185E-12 0.483E-12 -.796E-11 0.235E+02 -.908E+01 -.238E+02 0.105E-03 -.136E-03 -.933E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07213 6.39568 29.04283 -0.002582 0.003107 -0.037719 9.68705 8.79477 29.04176 0.000033 -0.002590 -0.037320 8.30189 6.39587 29.04214 0.002444 0.003781 -0.041053 6.91516 8.79625 29.03856 -0.001622 0.002301 -0.053898 12.45846 3.99435 29.04687 0.001391 -0.000184 -0.022918 11.07203 1.59461 29.04121 -0.001844 0.002234 -0.049033 9.68731 3.99415 29.04000 0.000046 -0.003307 -0.051706 2.75770 1.59496 29.04758 -0.001675 0.003302 -0.028398 15.22966 8.79719 29.03898 -0.000558 0.002682 -0.045850 13.84362 6.39573 29.04392 -0.001111 0.000942 -0.024804 12.45853 8.79547 29.04007 0.001359 0.002268 -0.046804 5.52911 6.39600 29.04193 0.000186 0.001348 -0.029577 8.30230 1.59334 29.04069 0.002289 0.001313 -0.050204 6.91562 3.99402 29.04203 0.000062 0.001330 -0.027991 5.52937 1.59346 29.04589 -0.000255 -0.000086 -0.027855 4.14271 3.99419 29.04566 -0.002159 0.001549 -0.033969 12.45859 7.19286 2.28062 0.004430 -0.005792 -0.014099 11.07472 4.79473 2.28065 0.007806 -0.003668 -0.019288 9.68789 7.19405 2.28354 0.002657 -0.001077 -0.002058 13.84855 4.79158 2.29222 0.003390 -0.004901 0.013905 11.07195 9.59430 2.28096 -0.002209 -0.000038 -0.015203 4.14371 2.39773 2.29371 -0.005862 -0.000519 0.005717 8.30372 9.59585 2.27927 0.004196 0.003044 -0.019987 12.46760 2.39802 2.28944 0.019333 0.009513 0.000743 8.30236 4.79452 2.27633 0.000510 -0.001844 -0.021442 6.91669 7.19548 2.27648 0.000498 0.000216 -0.014923 5.52699 4.79256 2.28397 -0.001231 -0.002918 -0.002667 15.23037 7.19064 2.27882 0.000868 -0.013955 -0.012588 9.68972 2.39291 2.27996 0.008346 0.002648 -0.015117 13.84551 9.59646 2.27937 -0.000337 -0.000899 -0.019627 6.91098 2.39536 2.28125 -0.012757 0.006043 -0.015374 16.61768 9.59816 2.27662 0.009924 0.001194 -0.024355 5.51948 3.19345 4.54701 0.001362 -0.001932 0.050913 4.14599 5.58654 4.54882 0.003799 0.012176 0.065313 2.77315 3.19808 4.57116 -0.005914 -0.000688 0.069813 12.45889 5.59055 4.53714 -0.003633 0.003552 0.057233 6.91991 0.79195 4.53055 0.003252 0.003754 0.041983 11.07749 7.99103 4.53302 0.004409 0.006024 0.042766 4.14440 0.78634 4.53689 -0.001747 -0.002058 0.054338 13.84982 7.99375 4.52610 0.000616 0.004087 0.041371 9.68963 5.58656 4.53414 -0.002550 -0.001705 0.045486 8.30740 3.18372 4.52041 0.000442 0.001548 0.030026 6.92093 5.59632 4.52282 0.002449 0.005690 0.043253 11.07977 3.18716 4.53060 -0.004392 0.003991 0.049300 8.30156 7.99300 4.53112 -0.004027 0.000172 0.047346 1.37386 0.79409 4.53061 -0.002044 0.000227 0.042148 5.52838 7.99847 4.52002 -0.000282 0.000417 0.041419 9.69072 0.79100 4.53715 -0.000025 0.002560 0.039576 6.93498 3.98370 6.77738 0.001364 -0.003939 -0.033294 5.53750 1.56507 6.82769 0.000623 0.006171 -0.001779 4.13590 3.98444 6.89460 0.000753 -0.001157 -0.019385 8.30714 1.58145 6.84218 -0.002799 0.003682 0.002736 5.54351 6.40892 6.81075 -0.009228 -0.006257 0.007698 15.23380 8.79011 6.83377 -0.000835 0.004429 -0.008048 13.83498 6.40406 6.82663 0.004986 -0.001921 -0.000101 12.46274 8.78539 6.83356 -0.001137 0.006494 -0.008129 2.75258 1.56630 6.83615 -0.001697 0.004228 0.000339 12.44024 3.98759 6.83696 -0.002816 0.001171 -0.005192 11.07425 1.58376 6.83754 -0.006212 0.004050 -0.004806 9.69388 3.98469 6.83488 -0.003511 0.007819 0.006230 9.69027 8.78055 6.83559 -0.005450 -0.000422 -0.010358 8.31035 6.38917 6.84095 -0.008739 -0.004849 0.019230 6.91932 8.78646 6.83051 -0.001196 -0.002057 -0.010297 11.07221 6.38766 6.83763 -0.006747 0.001108 -0.011491 7.41526 3.42358 9.46350 -0.126747 0.202199 -0.065605 7.37013 4.96778 9.18897 -0.118524 -0.203293 0.053023 5.22829 4.22123 9.36191 -0.187588 -0.062410 -0.132764 3.90755 5.09248 9.29913 -0.011448 -0.144940 -0.013836 6.87603 4.23133 9.64183 0.160597 0.002134 -0.518953 4.24422 4.18069 9.15763 -0.007117 0.116901 0.041148 8.59591 4.42328 11.75467 -1.320914 -0.022288 0.481333 6.50141 5.66902 12.32733 -0.198454 0.299230 -0.058813 7.13550 4.41241 12.00362 1.825557 -0.250932 0.314291 ----------------------------------------------------------------------------------- total drift: 0.000487 0.000431 -0.005623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4531505468 eV energy without entropy= -455.4544583433 energy(sigma->0) = -455.45358648 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.215 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.215 7.202 7.792 6 0.375 0.214 7.205 7.794 7 0.375 0.214 7.203 7.792 8 0.375 0.215 7.202 7.792 9 0.375 0.214 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.214 7.203 7.793 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.840 25 0.366 0.275 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.839 29 0.366 0.275 7.195 7.837 30 0.366 0.274 7.196 7.836 31 0.365 0.273 7.201 7.840 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.197 7.838 34 0.365 0.273 7.198 7.837 35 0.366 0.275 7.193 7.833 36 0.366 0.273 7.198 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.274 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.836 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.376 0.224 7.215 7.815 50 0.375 0.213 7.210 7.798 51 0.354 0.235 7.171 7.760 52 0.376 0.215 7.205 7.796 53 0.376 0.215 7.213 7.805 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 7.793 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.205 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.145 0.609 0.344 2.098 66 1.132 0.612 0.337 2.082 67 1.133 0.700 0.333 2.167 68 1.163 0.618 0.346 2.127 69 0.147 0.641 0.000 0.789 70 0.147 0.638 0.000 0.785 71 0.155 0.620 0.000 0.776 72 0.155 0.624 0.000 0.779 73 0.524 0.691 0.107 1.321 -------------------------------------------------- tot 29.40 21.42 462.30 513.12 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): 6071.788 User time (sec): 4853.499 System time (sec): 1218.289 Elapsed time (sec): 6077.435 Maximum memory used (kb): 220680. Average memory used (kb): N/A Minor page faults: 446807 Major page faults: 7 Voluntary context switches: 3084