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 12:53:44 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 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.80 5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.81 6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.80 29 2.80 24 2.81 7 0.666 0.416 0.999- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.166 0.166 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.80 22 2.81 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.80 17 2.80 20 2.81 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.80 13 0.667 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.416 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.80 15 0.416 0.166 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80 22 2.81 16 0.166 0.416 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.000 0.499 0.079- 36 2.75 22 2.76 34 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.77 17 2.78 16 2.80 5 2.81 10 2.81 21 0.500 1.000 0.078- 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 2.80 2 2.80 11 2.80 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.81 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.80 4 2.80 24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 3 2.80 14 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.249 0.500 0.079- 43 2.76 20 2.76 34 2.76 22 2.76 33 2.77 28 2.77 31 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.78 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.750 1.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.332 0.333 0.156- 35 2.75 22 2.76 34 2.76 27 2.77 49 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.76 27 2.76 36 2.77 43 2.77 28 2.78 40 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 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 0.584 0.833 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 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.333 0.583 0.156- 25 2.75 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 49 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.71 57 2.79 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.83 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.79 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.481 0.353 0.329- 69 0.99 66 1.58 67 2.25 66 0.400 0.514 0.317- 69 1.00 65 1.58 67 2.23 49 2.63 67 0.251 0.434 0.323- 70 1.01 68 1.59 66 2.23 65 2.25 51 2.71 68 0.086 0.518 0.321- 70 0.98 67 1.59 51 2.65 69 0.391 0.440 0.334- 65 0.99 66 1.00 70 0.167 0.426 0.314- 68 0.98 67 1.01 71 0.536 0.466 0.405- 72 0.287 0.595 0.427- 73 0.407 0.464 0.415- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666259730 0.666535890 0.999459280 0.416379750 0.916415190 0.999445680 0.416372600 0.666541960 0.999452120 0.166313900 0.916523350 0.999338120 0.916311390 0.416433760 0.999527930 0.916222680 0.166440870 0.999368700 0.666372820 0.416430620 0.999358920 0.166291150 0.166489480 0.999526460 0.916214070 0.916677880 0.999361950 0.916239430 0.666589990 0.999490240 0.666337940 0.916501720 0.999368360 0.166299360 0.666585180 0.999466560 0.666529900 0.166392950 0.999364700 0.416438630 0.416442040 0.999469820 0.416436820 0.166399790 0.999510450 0.166317310 0.416465450 0.999463250 0.749782580 0.749547280 0.078442960 0.749811210 0.499844040 0.078424560 0.499780880 0.749700390 0.078576790 0.000275070 0.499400210 0.078837930 0.499601170 0.999709890 0.078436130 0.249359480 0.250208390 0.078804720 0.249874010 0.999811760 0.078389900 0.000248820 0.250193630 0.078668270 0.499730490 0.499884910 0.078353380 0.249818710 0.749794860 0.078370420 0.249459610 0.499507690 0.078647430 0.000009550 0.749141550 0.078469930 0.750021040 0.249562860 0.078411070 0.749759510 0.999903250 0.078404000 0.499114990 0.249972170 0.078481240 0.999645020 0.999981430 0.078345350 0.332221910 0.332926220 0.156295520 0.083808710 0.581995300 0.156471060 0.084169380 0.333368860 0.156930260 0.833296120 0.582680550 0.155944650 0.583685310 0.082833530 0.155706300 0.583696390 0.832666220 0.155819590 0.333566470 0.082268580 0.155885230 0.833673290 0.832796460 0.155637040 0.583638750 0.582257260 0.155906790 0.584177840 0.331965450 0.155448800 0.333464160 0.583096780 0.155636010 0.833896930 0.332359360 0.155714000 0.333246780 0.832703500 0.155835610 0.083156330 0.082950790 0.155685930 0.082876430 0.833141460 0.155520110 0.833530800 0.082658710 0.156010720 0.419350690 0.415105720 0.233338930 0.419028200 0.163130770 0.234681160 0.167199100 0.414708190 0.236878710 0.667718550 0.165013420 0.235301890 0.167266320 0.667321220 0.234469140 0.917127990 0.915610070 0.235020150 0.915400550 0.666978340 0.234807010 0.667465900 0.915171620 0.234952210 0.167523430 0.163221230 0.234836450 0.915246780 0.415520440 0.234919440 0.917123650 0.165189370 0.235066880 0.667511150 0.415268410 0.235104300 0.417592770 0.914630080 0.235003110 0.417541580 0.665455070 0.235415810 0.167316670 0.915213980 0.234898610 0.666802990 0.665496660 0.235083600 0.480910440 0.353297920 0.328905980 0.399681200 0.514055370 0.316859430 0.251145420 0.433956680 0.322667800 0.086142250 0.517501670 0.320686490 0.391194330 0.440016940 0.333517470 0.167036210 0.426134460 0.314299720 0.535727180 0.466497330 0.404716490 0.286646560 0.595050670 0.427452480 0.406729060 0.464074330 0.415413890 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66625973 0.66653589 0.99945928 0.41637975 0.91641519 0.99944568 0.41637260 0.66654196 0.99945212 0.16631390 0.91652335 0.99933812 0.91631139 0.41643376 0.99952793 0.91622268 0.16644087 0.99936870 0.66637282 0.41643062 0.99935892 0.16629115 0.16648948 0.99952646 0.91621407 0.91667788 0.99936195 0.91623943 0.66658999 0.99949024 0.66633794 0.91650172 0.99936836 0.16629936 0.66658518 0.99946656 0.66652990 0.16639295 0.99936470 0.41643863 0.41644204 0.99946982 0.41643682 0.16639979 0.99951045 0.16631731 0.41646545 0.99946325 0.74978258 0.74954728 0.07844296 0.74981121 0.49984404 0.07842456 0.49978088 0.74970039 0.07857679 0.00027507 0.49940021 0.07883793 0.49960117 0.99970989 0.07843613 0.24935948 0.25020839 0.07880472 0.24987401 0.99981176 0.07838990 0.00024882 0.25019363 0.07866827 0.49973049 0.49988491 0.07835338 0.24981871 0.74979486 0.07837042 0.24945961 0.49950769 0.07864743 0.00000955 0.74914155 0.07846993 0.75002104 0.24956286 0.07841107 0.74975951 0.99990325 0.07840400 0.49911499 0.24997217 0.07848124 0.99964502 0.99998143 0.07834535 0.33222191 0.33292622 0.15629552 0.08380871 0.58199530 0.15647106 0.08416938 0.33336886 0.15693026 0.83329612 0.58268055 0.15594465 0.58368531 0.08283353 0.15570630 0.58369639 0.83266622 0.15581959 0.33356647 0.08226858 0.15588523 0.83367329 0.83279646 0.15563704 0.58363875 0.58225726 0.15590679 0.58417784 0.33196545 0.15544880 0.33346416 0.58309678 0.15563601 0.83389693 0.33235936 0.15571400 0.33324678 0.83270350 0.15583561 0.08315633 0.08295079 0.15568593 0.08287643 0.83314146 0.15552011 0.83353080 0.08265871 0.15601072 0.41935069 0.41510572 0.23333893 0.41902820 0.16313077 0.23468116 0.16719910 0.41470819 0.23687871 0.66771855 0.16501342 0.23530189 0.16726632 0.66732122 0.23446914 0.91712799 0.91561007 0.23502015 0.91540055 0.66697834 0.23480701 0.66746590 0.91517162 0.23495221 0.16752343 0.16322123 0.23483645 0.91524678 0.41552044 0.23491944 0.91712365 0.16518937 0.23506688 0.66751115 0.41526841 0.23510430 0.41759277 0.91463008 0.23500311 0.41754158 0.66545507 0.23541581 0.16731667 0.91521398 0.23489861 0.66680299 0.66549666 0.23508360 0.48091044 0.35329792 0.32890598 0.39968120 0.51405537 0.31685943 0.25114542 0.43395668 0.32266780 0.08614225 0.51750167 0.32068649 0.39119433 0.44001694 0.33351747 0.16703621 0.42613446 0.31429972 0.53572718 0.46649733 0.40471649 0.28664656 0.59505067 0.42745248 0.40672906 0.46407433 0.41541389 position of ions in cartesian coordinates (Angst): 11.08166331 6.39976902 29.03670090 9.69646236 8.79899436 29.03630579 8.31122335 6.39982730 29.03649289 6.92460689 8.80003287 29.03318091 12.46753240 3.99840416 29.03869535 11.08072581 1.59808817 29.03406933 9.69647108 3.99837401 29.03378520 2.76657944 1.59855490 29.03865264 15.23953167 8.80151659 29.03387323 13.85346313 6.40028846 29.03760036 12.46820348 8.79982518 29.03405946 5.53892595 6.40024228 29.03691240 8.31214130 1.59762807 29.03395312 6.92553903 3.99848366 29.03700711 5.53942226 1.59769374 29.03818751 4.15259875 3.99870843 29.03681624 12.46784227 7.19680595 2.27895704 11.08394228 4.79927105 2.27842248 9.69694720 7.19827604 2.28284513 2.77144974 4.79500960 2.29043188 11.08086992 9.59875151 2.27875862 4.15164129 2.40238512 2.28946704 8.31273460 9.59972962 2.27741552 1.38969451 2.40224340 2.28550284 8.31154892 4.79966346 2.27635453 6.92616532 7.19918310 2.27684958 5.53472961 4.79604157 2.28489739 4.15293457 7.19291032 2.27974059 9.69884745 2.39618704 2.27803056 13.85542229 9.60060806 2.27782516 6.91934617 2.40011704 2.28006917 16.62631132 9.60135871 2.27612124 5.52887091 3.19660342 4.54076155 4.15544060 5.58804941 4.54586141 2.78119108 3.20085345 4.55920227 12.46873117 5.59462887 4.53056793 6.93044416 0.79532920 4.52364329 11.08722699 7.99487553 4.52693463 4.15426983 0.78990482 4.52884163 13.85941784 7.99612603 4.52163112 9.69845840 5.59056463 4.52946800 8.31695512 3.18737855 4.51616229 6.92945159 5.59862531 4.52160119 11.08774930 3.19116070 4.52386699 8.31072388 7.99523347 4.52740005 1.38177946 0.79645508 4.52305149 5.53732067 7.99943856 4.51823402 9.69948700 0.79365066 4.53248742 6.95041692 3.98565293 6.77905829 5.55003098 1.56630613 6.81805331 4.15263379 3.98183603 6.88189743 8.31767239 1.58438246 6.83608701 5.55372674 6.40730939 6.81189362 15.24374485 8.79126397 6.82790178 13.84631535 6.40401722 6.82170955 12.47333572 8.78705418 6.82592796 2.76212423 1.56717468 6.82256486 12.45066623 3.98963488 6.82497592 11.08377715 1.58607185 6.82925940 9.70264898 3.98721501 6.83034654 9.70001533 8.78185456 6.82740673 8.31815859 6.38939148 6.83939666 6.92846607 8.78746090 6.82437075 11.08192546 6.38979081 6.82974516 7.29029527 3.39220305 9.55551142 7.28086569 4.93572166 9.20553011 5.19004128 4.16665112 9.37427726 3.82379511 4.96881144 9.31671543 6.77634428 4.22483893 9.68948632 4.21416880 4.09154579 9.13116437 8.52555824 4.47909138 11.75798945 6.47665534 5.71340103 12.41852476 7.08193721 4.45582685 12.06877470 -------------------------------------------------------------------------------------------------------- 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 4753 (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) : 0.4215380E+04 (-0.2538107E+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 249, dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem Tr[quadrupol] -14400.477264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004897 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64729092 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400014.14253694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61232389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00064626 eigenvalues EBANDS = 2459.47905445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.37960998 eV energy without entropy = 4215.38025624 energy(sigma->0) = 4215.37982540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4321140E+04 (-0.3923026E+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 249, dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem Tr[quadrupol] -14400.477264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004897 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64729092 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400014.14253694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61232389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00109535 eigenvalues EBANDS = -1861.66033855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.76023211 eV energy without entropy = -105.75913676 energy(sigma->0) = -105.75986699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3214065E+03 (-0.3005089E+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 249, dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem Tr[quadrupol] -14400.477264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004897 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64729092 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400014.14253694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61232389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01469058 eigenvalues EBANDS = -2183.08264365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.16675129 eV energy without entropy = -427.18144187 energy(sigma->0) = -427.17164815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8519006E+01 (-0.8418098E+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 249, dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem Tr[quadrupol] -14400.477264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004897 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64729092 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400014.14253694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61232389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01501258 eigenvalues EBANDS = -2191.60197207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.68575771 eV energy without entropy = -435.70077029 energy(sigma->0) = -435.69076190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2864608E+00 (-0.2857757E+00) number of electron 674.0000013 magnetization 69.8797888 augmentation part 188.3584247 magnetization 53.6142650 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000271 electrons x Angstroem Tr[quadrupol] -14400.477264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99736E+01 rms(broyden)= 0.99732E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64729092 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400014.14253694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61232389 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01503549 eigenvalues EBANDS = -2191.88845581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97221853 eV energy without entropy = -435.98725402 energy(sigma->0) = -435.97723036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4844664E+02 (-0.1088803E+02) number of electron 674.0000014 magnetization 67.1563313 augmentation part 199.6507598 magnetization 50.2682576 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.772346 electrons x Angstroem Tr[quadrupol] -14386.184812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017451 eV added-field ion interaction 18.548387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72513E+01 rms(broyden)= 0.72505E+01 rms(prec ) = 0.77252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.18312310 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399154.30277030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.64249723 PAW double counting = 52085.96486650 -50377.99193314 entropy T*S EENTRO = 0.01748142 eigenvalues EBANDS = -2936.97104817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.52558315 eV energy without entropy = -387.54306457 energy(sigma->0) = -387.53141029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.3649988E+03 (-0.3894131E+02) number of electron 674.0000013 magnetization 65.6073669 augmentation part 182.6583017 magnetization 45.9562052 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -6.349233 electrons x Angstroem Tr[quadrupol] -14408.936239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.179358 eV added-field ion interaction -171.424698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13908E+02 rms(broyden)= 0.13908E+02 rms(prec ) = 0.18652E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 1.0688 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1181.04813192 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -400133.84495467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.66690361 PAW double counting = 56015.88184832 -54340.45233619 entropy T*S EENTRO = -0.00044600 eigenvalues EBANDS = -2088.75571333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.52436613 eV energy without entropy = -752.52392013 energy(sigma->0) = -752.52421746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) : 0.2510465E+03 (-0.1174707E+02) number of electron 674.0000014 magnetization 62.6976489 augmentation part 196.3448956 magnetization 50.0228258 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.507757 electrons x Angstroem Tr[quadrupol] -14407.845935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.183981 eV added-field ion interaction 75.189827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89785E+01 rms(broyden)= 0.89781E+01 rms(prec ) = 0.10381E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6501 1.4395 0.3620 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.65803330 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399819.75819398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.66512920 PAW double counting = 57956.06039389 -56304.98878166 entropy T*S EENTRO = 0.00073390 eigenvalues EBANDS = -2375.04738964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.47787476 eV energy without entropy = -501.47860867 energy(sigma->0) = -501.47811940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.1069579E+03 (-0.7055942E+01) number of electron 674.0000014 magnetization 60.3143300 augmentation part 201.5721088 magnetization 48.5995743 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.298041 electrons x Angstroem Tr[quadrupol] -14384.490299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002599 eV added-field ion interaction 6.268405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48870E+01 rms(broyden)= 0.48868E+01 rms(prec ) = 0.60506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7203 1.7988 0.5532 0.4062 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.91799406 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399151.33906821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.64801566 PAW double counting = 60860.69380012 -59241.28309235 entropy T*S EENTRO = 0.00201355 eigenvalues EBANDS = -2841.09180853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51994548 eV energy without entropy = -394.52195903 energy(sigma->0) = -394.52061666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.1710631E+01 (-0.4495940E+01) number of electron 674.0000014 magnetization 58.7289323 augmentation part 200.6692368 magnetization 43.8724164 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.617566 electrons x Angstroem Tr[quadrupol] -14396.677142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076547 eV added-field ion interaction -53.325523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49438E+01 rms(broyden)= 0.49435E+01 rms(prec ) = 0.66988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 1.9750 0.6378 0.1272 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.25011817 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399497.37824094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59407291 PAW double counting = 61554.95776892 -59931.22372016 entropy T*S EENTRO = -0.01478523 eigenvalues EBANDS = -2444.34799055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.23057667 eV energy without entropy = -396.21579144 energy(sigma->0) = -396.22564826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.1283084E+02 (-0.2134862E+01) number of electron 674.0000015 magnetization 56.9842532 augmentation part 200.3585112 magnetization 42.1071658 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.036275 electrons x Angstroem Tr[quadrupol] -14408.502860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -1.087639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42561E+01 rms(broyden)= 0.42557E+01 rms(prec ) = 0.55904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 2.2522 0.7009 0.3941 0.3941 0.1300 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56451059 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399744.22270607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.85746428 PAW double counting = 62072.81161213 -60450.53666542 entropy T*S EENTRO = -0.00404802 eigenvalues EBANDS = -2237.80210392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39973622 eV energy without entropy = -383.39568820 energy(sigma->0) = -383.39838688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9986 total energy-change (2. order) : 0.9377361E+01 (-0.7611443E+00) number of electron 674.0000014 magnetization 56.0708640 augmentation part 200.7829456 magnetization 41.3314381 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.711425 electrons x Angstroem Tr[quadrupol] -14399.704989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014807 eV added-field ion interaction 27.698476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25935E+01 rms(broyden)= 0.25929E+01 rms(prec ) = 0.31434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 2.0531 0.6824 0.6824 0.3463 0.3463 0.1291 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.33585720 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399560.48220452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93434552 PAW double counting = 62785.41613362 -61171.78734980 entropy T*S EENTRO = -0.00891658 eigenvalues EBANDS = -2429.36244086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.02237521 eV energy without entropy = -374.01345863 energy(sigma->0) = -374.01940302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10084 total energy-change (2. order) : 0.2056338E+00 (-0.2873745E+00) number of electron 674.0000014 magnetization 55.4073167 augmentation part 200.9987475 magnetization 39.4047885 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.767131 electrons x Angstroem Tr[quadrupol] -14397.141293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017216 eV added-field ion interaction 36.733788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19961E+01 rms(broyden)= 0.19960E+01 rms(prec ) = 0.24762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5927 2.0435 0.6489 0.6489 0.3679 0.3679 0.1294 0.3255 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.36875962 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399491.12113599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54839055 PAW double counting = 62263.36547027 -60644.68019207 entropy T*S EENTRO = -0.00979755 eigenvalues EBANDS = -2512.22043641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.81674137 eV energy without entropy = -373.80694382 energy(sigma->0) = -373.81347552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10119 total energy-change (2. order) :-0.9016773E+00 (-0.1161411E+00) number of electron 674.0000014 magnetization 53.9165186 augmentation part 201.0035286 magnetization 38.2989179 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.729717 electrons x Angstroem Tr[quadrupol] -14394.657803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015578 eV added-field ion interaction 34.942221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13167E+01 rms(broyden)= 0.13167E+01 rms(prec ) = 0.14634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 2.0771 0.7956 0.7956 0.5465 0.3560 0.3560 0.1294 0.2422 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.57883063 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399444.15515996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.19254050 PAW double counting = 62200.94912632 -60581.61016167 entropy T*S EENTRO = -0.01118572 eigenvalues EBANDS = -2556.59460896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.71841864 eV energy without entropy = -374.70723292 energy(sigma->0) = -374.71469007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.4470685E+01 (-0.1152783E+00) number of electron 674.0000014 magnetization 51.4230759 augmentation part 201.0985658 magnetization 35.5402708 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.700293 electrons x Angstroem Tr[quadrupol] -14391.739105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014347 eV added-field ion interaction 46.069777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13816E+01 rms(broyden)= 0.13816E+01 rms(prec ) = 0.16230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6253 2.0241 0.9324 0.9324 0.5510 0.5510 0.3561 0.3561 0.1294 0.2103 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.70761744 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399383.99495951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90210092 PAW double counting = 62273.38038947 -60654.91548658 entropy T*S EENTRO = -0.00422319 eigenvalues EBANDS = -2628.19674246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.18910369 eV energy without entropy = -379.18488050 energy(sigma->0) = -379.18769596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10947 total energy-change (2. order) :-0.6332924E+01 (-0.1624711E+00) number of electron 674.0000014 magnetization 49.6825310 augmentation part 200.6741799 magnetization 35.0822980 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.681482 electrons x Angstroem Tr[quadrupol] -14392.335259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013587 eV added-field ion interaction 52.965363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17685E+01 rms(broyden)= 0.17685E+01 rms(prec ) = 0.22210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6272 1.5524 1.5524 0.7269 0.7269 0.7804 0.3392 0.3392 0.3331 0.1294 0.2250 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.60396375 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399422.35927601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.03878006 PAW double counting = 62266.63067786 -60646.99195804 entropy T*S EENTRO = -0.02093876 eigenvalues EBANDS = -2601.35547684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52202777 eV energy without entropy = -385.50108901 energy(sigma->0) = -385.51504818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.1122741E+01 (-0.9266442E-01) number of electron 674.0000014 magnetization 47.4246723 augmentation part 200.3313993 magnetization 31.8422956 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.589053 electrons x Angstroem Tr[quadrupol] -14393.894735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010151 eV added-field ion interaction 29.964128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12059E+01 rms(broyden)= 0.12059E+01 rms(prec ) = 0.15308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.8325 1.8325 0.7272 0.7272 0.7974 0.5737 0.3439 0.3439 0.1294 0.2402 0.2126 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.60616489 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399495.09524280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12590741 PAW double counting = 62156.20959749 -60534.43691259 entropy T*S EENTRO = -0.00972807 eigenvalues EBANDS = -2507.97675528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.64476874 eV energy without entropy = -386.63504067 energy(sigma->0) = -386.64152605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10921 total energy-change (2. order) :-0.3675112E+01 (-0.1000814E+00) number of electron 674.0000014 magnetization 44.3410241 augmentation part 200.1492644 magnetization 29.4825876 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.509172 electrons x Angstroem Tr[quadrupol] -14395.769850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007585 eV added-field ion interaction 18.304794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80856E+00 rms(broyden)= 0.80853E+00 rms(prec ) = 0.93414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 2.0211 2.0211 0.9965 0.6840 0.6840 0.6063 0.3506 0.3506 0.3404 0.1294 0.2433 0.2115 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.94939706 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399549.80560145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.10128269 PAW double counting = 62127.43028182 -60505.14794193 entropy T*S EENTRO = -0.00497179 eigenvalues EBANDS = -2442.77452781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.31988119 eV energy without entropy = -390.31490940 energy(sigma->0) = -390.31822392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.4172095E+01 (-0.1139973E+00) number of electron 674.0000014 magnetization 41.1497934 augmentation part 200.2543231 magnetization 27.2047503 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.560949 electrons x Angstroem Tr[quadrupol] -14396.915668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009206 eV added-field ion interaction 31.881852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60160E+00 rms(broyden)= 0.60158E+00 rms(prec ) = 0.63260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7116 2.1751 2.1751 1.0301 0.7298 0.7298 0.8109 0.5061 0.3491 0.3491 0.3387 0.1294 0.2365 0.2145 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.52483377 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399550.33771859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06680272 PAW double counting = 62125.96534943 -60504.59833520 entropy T*S EENTRO = -0.01185639 eigenvalues EBANDS = -2456.03325198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.49197603 eV energy without entropy = -394.48011964 energy(sigma->0) = -394.48802390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.3768112E+01 (-0.1281670E+00) number of electron 674.0000014 magnetization 38.7687076 augmentation part 200.4214012 magnetization 26.1746830 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.641370 electrons x Angstroem Tr[quadrupol] -14396.351244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012034 eV added-field ion interaction 38.366211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65106E+00 rms(broyden)= 0.65105E+00 rms(prec ) = 0.68256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 2.2391 2.2391 0.9835 0.9835 0.7610 0.7610 0.4257 0.4257 0.3474 0.3474 0.1294 0.2941 0.2331 0.2127 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.00636401 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399517.19400553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.59943858 PAW double counting = 62067.31379373 -60446.38805942 entropy T*S EENTRO = -0.01731903 eigenvalues EBANDS = -2496.51250047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.26008792 eV energy without entropy = -398.24276889 energy(sigma->0) = -398.25431491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.2173473E+01 (-0.6810148E-01) number of electron 674.0000014 magnetization 36.2911063 augmentation part 200.4934513 magnetization 24.6549527 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.672439 electrons x Angstroem Tr[quadrupol] -14395.920504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013228 eV added-field ion interaction 40.224741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64499E+00 rms(broyden)= 0.64499E+00 rms(prec ) = 0.68822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.4486 2.2460 1.0219 1.0219 0.7565 0.7565 0.5995 0.5995 0.3468 0.3468 0.1294 0.3392 0.1880 0.2144 0.2340 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.86370034 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399497.96718672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.22622405 PAW double counting = 62015.67608161 -60394.75467341 entropy T*S EENTRO = -0.01779230 eigenvalues EBANDS = -2518.39211502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.43356124 eV energy without entropy = -400.41576894 energy(sigma->0) = -400.42763048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.2360162E+01 (-0.6394903E-01) number of electron 674.0000014 magnetization 31.1282027 augmentation part 200.4567579 magnetization 20.4074975 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.669899 electrons x Angstroem Tr[quadrupol] -14395.722850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013129 eV added-field ion interaction 38.074063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67927E+00 rms(broyden)= 0.67926E+00 rms(prec ) = 0.75139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7940 3.4687 2.1853 1.3242 1.3242 0.7092 0.7092 0.6952 0.6952 0.3480 0.3480 0.4152 0.1294 0.3050 0.2394 0.2132 0.1868 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.71312162 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399491.03981307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.63027124 PAW double counting = 61968.46976668 -60347.36653030 entropy T*S EENTRO = -0.01382908 eigenvalues EBANDS = -2524.11891020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.79372289 eV energy without entropy = -402.77989381 energy(sigma->0) = -402.78911320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12610 total energy-change (2. order) :-0.4025363E+01 (-0.1832034E+00) number of electron 674.0000014 magnetization 26.3392551 augmentation part 200.3150470 magnetization 17.3515136 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.591221 electrons x Angstroem Tr[quadrupol] -14395.990720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010226 eV added-field ion interaction 30.074393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77493E+00 rms(broyden)= 0.77492E+00 rms(prec ) = 0.93174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 5.6084 2.1601 1.4214 1.4214 0.7315 0.7315 0.7097 0.7097 0.5991 0.3477 0.3477 0.1294 0.3519 0.3008 0.2351 0.2137 0.1876 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.71635453 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399494.01005388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.85459393 PAW double counting = 61875.49573256 -60253.98654374 entropy T*S EENTRO = -0.01746524 eigenvalues EBANDS = -2514.80390393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.81908556 eV energy without entropy = -406.80162032 energy(sigma->0) = -406.81326381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12428 total energy-change (2. order) :-0.2556345E+01 (-0.1277957E+00) number of electron 674.0000014 magnetization 22.7305125 augmentation part 200.1779807 magnetization 15.9025805 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.437927 electrons x Angstroem Tr[quadrupol] -14397.617193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005611 eV added-field ion interaction 18.356772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77529E+00 rms(broyden)= 0.77528E+00 rms(prec ) = 0.91656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 6.6518 2.2345 1.4808 1.4808 0.7414 0.7414 0.7426 0.7426 0.5702 0.3477 0.3477 0.3536 0.3193 0.1294 0.2289 0.2258 0.2115 0.1860 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.00334900 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399521.54135714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91116659 PAW double counting = 61796.98900878 -60175.30015981 entropy T*S EENTRO = -0.02450647 eigenvalues EBANDS = -2476.34513142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37543026 eV energy without entropy = -409.35092379 energy(sigma->0) = -409.36726144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.1588075E+01 (-0.5269810E-01) number of electron 674.0000014 magnetization 22.3480203 augmentation part 200.0900304 magnetization 17.1007549 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.264208 electrons x Angstroem Tr[quadrupol] -14399.525117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002042 eV added-field ion interaction 9.498314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67640E+00 rms(broyden)= 0.67639E+00 rms(prec ) = 0.77782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 6.7237 2.2454 1.4885 1.4885 0.7420 0.7420 0.7439 0.7439 0.5611 0.3476 0.3476 0.3461 0.3211 0.1294 0.2322 0.2158 0.2025 0.1901 0.1804 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.14845939 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399550.89511748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49885052 PAW double counting = 61724.58121173 -60102.57413940 entropy T*S EENTRO = -0.02370329 eigenvalues EBANDS = -2438.63126744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96350575 eV energy without entropy = -410.93980246 energy(sigma->0) = -410.95560466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.4040727E+00 (-0.2940982E-02) number of electron 674.0000014 magnetization 22.1661745 augmentation part 200.0782412 magnetization 17.1021265 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.238475 electrons x Angstroem Tr[quadrupol] -14399.752675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction 7.861702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66740E+00 rms(broyden)= 0.66740E+00 rms(prec ) = 0.76758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 6.7845 2.2521 1.4917 1.4917 0.7421 0.7421 0.7446 0.7446 0.5598 0.3476 0.3476 0.3484 0.3168 0.1294 0.2329 0.2158 0.2069 0.1897 0.1845 0.1815 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51222541 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399554.64045090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11495628 PAW double counting = 61717.37486069 -60095.32764089 entropy T*S EENTRO = -0.02313063 eigenvalues EBANDS = -2433.31059859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36757842 eV energy without entropy = -411.34444778 energy(sigma->0) = -411.35986821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10836 total energy-change (2. order) :-0.9833261E-01 (-0.7698874E-03) number of electron 674.0000014 magnetization 20.8903247 augmentation part 200.0750191 magnetization 15.9174994 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.229070 electrons x Angstroem Tr[quadrupol] -14399.867034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001535 eV added-field ion interaction 7.551653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66586E+00 rms(broyden)= 0.66586E+00 rms(prec ) = 0.76413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 6.8070 2.2538 1.4923 1.4923 0.7418 0.7418 0.7450 0.7450 0.5610 0.3476 0.3476 0.2382 0.2382 0.3507 0.3161 0.1294 0.2326 0.1850 0.1899 0.2169 0.2091 0.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20230595 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399556.26015532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02266273 PAW double counting = 61714.02170823 -60091.95741565 entropy T*S EENTRO = -0.02279196 eigenvalues EBANDS = -2431.40442523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46591102 eV energy without entropy = -411.44311907 energy(sigma->0) = -411.45831370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.4229434E+00 (-0.3217028E-02) number of electron 674.0000014 magnetization 21.4267995 augmentation part 200.0615776 magnetization 17.0870798 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.167571 electrons x Angstroem Tr[quadrupol] -14400.463265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction 3.524355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65667E+00 rms(broyden)= 0.65667E+00 rms(prec ) = 0.74156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 6.4694 2.2304 1.6511 1.4687 1.4687 0.7527 0.7527 0.7395 0.7395 0.5663 0.5143 0.5143 0.3478 0.3478 0.3584 0.3098 0.1294 0.2372 0.2372 0.2134 0.1873 0.1914 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17572082 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399565.26111874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59520450 PAW double counting = 61693.30237729 -60071.17792699 entropy T*S EENTRO = -0.02036031 eigenvalues EBANDS = -2418.43495122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88885444 eV energy without entropy = -411.86849413 energy(sigma->0) = -411.88206767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) : 0.7753435E-01 (-0.4205895E-03) number of electron 674.0000014 magnetization 22.7194103 augmentation part 200.0673388 magnetization 18.1065889 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.190370 electrons x Angstroem Tr[quadrupol] -14400.310134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction 5.139858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65385E+00 rms(broyden)= 0.65385E+00 rms(prec ) = 0.74002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 6.4005 2.3152 2.2396 1.4682 1.4682 0.7573 0.7573 0.7452 0.7452 0.5604 0.5604 0.5568 0.3477 0.3477 0.3383 0.3383 0.1294 0.2676 0.2676 0.2345 0.2137 0.1875 0.1916 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79098577 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399562.46517753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67268077 PAW double counting = 61700.30448787 -60078.20190000 entropy T*S EENTRO = -0.02203133 eigenvalues EBANDS = -2422.82256586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81132009 eV energy without entropy = -411.78928876 energy(sigma->0) = -411.80397632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) : 0.2006000E+00 (-0.1934979E-02) number of electron 674.0000014 magnetization 25.8931962 augmentation part 200.0750419 magnetization 20.6046115 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.219178 electrons x Angstroem Tr[quadrupol] -14399.904503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction 6.571606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64498E+00 rms(broyden)= 0.64498E+00 rms(prec ) = 0.73102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 6.3828 4.9088 2.3087 1.4868 1.4868 0.8804 0.8804 0.7280 0.7280 0.7489 0.7489 0.5052 0.5052 0.3479 0.3479 0.3840 0.1294 0.2967 0.2967 0.2401 0.2375 0.2135 0.1874 0.1914 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.22238806 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399558.50135564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89303586 PAW double counting = 61708.58421016 -60086.47376251 entropy T*S EENTRO = -0.02472787 eigenvalues EBANDS = -2428.24270834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61072007 eV energy without entropy = -411.58599219 energy(sigma->0) = -411.60247744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14839 total energy-change (2. order) : 0.3038970E+00 (-0.8008531E-02) number of electron 674.0000014 magnetization 29.4555780 augmentation part 200.0842214 magnetization 22.3775979 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.266194 electrons x Angstroem Tr[quadrupol] -14398.991543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002073 eV added-field ion interaction 7.981273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62488E+00 rms(broyden)= 0.62488E+00 rms(prec ) = 0.71473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 7.5818 6.4245 2.3197 1.4872 1.4872 1.0005 1.0005 0.7373 0.7373 0.7387 0.7387 0.5057 0.5057 0.4523 0.3479 0.3479 0.3525 0.1294 0.3093 0.2136 0.2398 0.2398 0.2341 0.1874 0.1914 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63138742 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399550.50049158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39631817 PAW double counting = 61712.76947412 -60090.49496063 entropy T*S EENTRO = -0.02259826 eigenvalues EBANDS = -2438.01815251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30682306 eV energy without entropy = -411.28422480 energy(sigma->0) = -411.29929031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15073 total energy-change (2. order) : 0.3321368E+00 (-0.8514467E-02) number of electron 674.0000014 magnetization 32.0518080 augmentation part 200.0770369 magnetization 23.2990233 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.321244 electrons x Angstroem Tr[quadrupol] -14398.074782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003019 eV added-field ion interaction 9.631829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61842E+00 rms(broyden)= 0.61842E+00 rms(prec ) = 0.69776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 8.8566 6.3423 2.3051 1.4796 1.4796 1.0444 1.0444 0.7390 0.7390 0.7303 0.7303 0.5175 0.5175 0.5196 0.3478 0.3478 0.3625 0.3102 0.1294 0.2463 0.2463 0.2351 0.2136 0.1874 0.1915 0.1646 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28099708 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399542.62494439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02861387 PAW double counting = 61734.61110199 -60112.26978507 entropy T*S EENTRO = -0.01017675 eigenvalues EBANDS = -2447.92269318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97468622 eV energy without entropy = -410.96450947 energy(sigma->0) = -410.97129397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13633 total energy-change (2. order) : 0.2415493E+00 (-0.3561839E-02) number of electron 674.0000014 magnetization 24.6484404 augmentation part 200.0751806 magnetization 15.1028445 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.369640 electrons x Angstroem Tr[quadrupol] -14397.278137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003997 eV added-field ion interaction 11.082872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67021E+00 rms(broyden)= 0.67021E+00 rms(prec ) = 0.74247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 7.4101 4.2636 2.2537 1.5432 1.4916 1.4916 1.0246 1.0246 0.7413 0.7413 0.7379 0.7379 0.5621 0.5621 0.5082 0.3478 0.3478 0.3659 0.1294 0.3072 0.2626 0.2456 0.2359 0.2136 0.1623 0.1915 0.1875 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73106280 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399533.45953331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49125740 PAW double counting = 61763.26419532 -60140.99707862 entropy T*S EENTRO = -0.01029062 eigenvalues EBANDS = -2458.68495016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73313697 eV energy without entropy = -410.72284635 energy(sigma->0) = -410.72970677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15894 total energy-change (2. order) :-0.1572207E+01 (-0.2045144E-01) number of electron 674.0000014 magnetization 11.0101574 augmentation part 200.0153610 magnetization 4.3633742 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.169280 electrons x Angstroem Tr[quadrupol] -14399.996101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction 2.045094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59577E+00 rms(broyden)= 0.59576E+00 rms(prec ) = 0.64901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.0525 3.6431 3.6431 2.1827 1.4840 1.4840 1.1242 1.1242 0.7436 0.7436 0.7168 0.7168 0.6137 0.6028 0.6028 0.3478 0.3478 0.3760 0.1294 0.3234 0.3063 0.2553 0.2425 0.2362 0.2136 0.1623 0.1914 0.1874 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69644297 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399572.65519173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47866916 PAW double counting = 61695.36699831 -60072.89774701 entropy T*S EENTRO = -0.02422704 eigenvalues EBANDS = -2410.20248882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30534395 eV energy without entropy = -412.28111691 energy(sigma->0) = -412.29726827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17585 total energy-change (2. order) :-0.1773896E+01 (-0.6675773E-01) number of electron 674.0000014 magnetization 1.0841188 augmentation part 199.9297795 magnetization -0.5878345 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.142140 electrons x Angstroem Tr[quadrupol] -14405.928144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -1.293120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48177E+00 rms(broyden)= 0.48172E+00 rms(prec ) = 0.49871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 11.5189 3.8148 3.8148 2.1604 1.5043 1.5043 1.1186 1.1186 0.7440 0.7440 0.7133 0.7133 0.6107 0.6107 0.6027 0.3478 0.3478 0.3782 0.3364 0.3039 0.1294 0.2579 0.2419 0.2363 0.2137 0.2086 0.1915 0.1874 0.1623 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35847661 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399643.92497420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51367907 PAW double counting = 61602.23123139 -59979.72214587 entropy T*S EENTRO = 0.01620332 eigenvalues EBANDS = -2335.48391045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07923991 eV energy without entropy = -414.09544323 energy(sigma->0) = -414.08464102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16580 total energy-change (2. order) :-0.1207952E+01 (-0.3201688E-01) number of electron 674.0000014 magnetization 1.2252042 augmentation part 199.9419780 magnetization 1.2259946 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.358595 electrons x Angstroem Tr[quadrupol] -14409.019683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003762 eV added-field ion interaction -19.311017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48118E+00 rms(broyden)= 0.48117E+00 rms(prec ) = 0.51642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 11.6061 3.7134 3.7134 2.1116 1.5302 1.5302 1.0709 1.0709 0.7439 0.7439 0.7337 0.7337 0.5967 0.5764 0.5764 0.3478 0.3478 0.3756 0.2767 0.2767 0.1294 0.3324 0.3048 0.2548 0.2429 0.2361 0.2136 0.1623 0.1914 0.1874 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.33740817 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399682.41214207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29111017 PAW double counting = 61543.77009229 -59921.32630992 entropy T*S EENTRO = 0.00736373 eigenvalues EBANDS = -2278.88691497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28719238 eV energy without entropy = -415.29455611 energy(sigma->0) = -415.28964696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) : 0.1266867E+00 (-0.7938024E-03) number of electron 674.0000014 magnetization 4.1904089 augmentation part 199.9432417 magnetization 4.2349232 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.337789 electrons x Angstroem Tr[quadrupol] -14408.623689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003338 eV added-field ion interaction -26.253228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45018E+00 rms(broyden)= 0.45018E+00 rms(prec ) = 0.49523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 11.5222 3.5170 3.5170 2.0294 1.5719 1.5719 1.0051 1.0051 0.7418 0.7418 0.7226 0.7226 0.7499 0.7499 0.5825 0.5825 0.5751 0.3478 0.3478 0.3790 0.1294 0.3306 0.3085 0.2584 0.2440 0.2359 0.2135 0.2286 0.1914 0.1874 0.1623 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.39562135 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399681.46936920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40532224 PAW double counting = 61565.72870438 -59943.42370473 entropy T*S EENTRO = 0.00705408 eigenvalues EBANDS = -2272.73633397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16050564 eV energy without entropy = -415.16755972 energy(sigma->0) = -415.16285700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13783 total energy-change (2. order) :-0.2771799E+00 (-0.4035893E-02) number of electron 674.0000014 magnetization 5.1102072 augmentation part 199.9498070 magnetization 4.6209488 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.282122 electrons x Angstroem Tr[quadrupol] -14407.648516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002329 eV added-field ion interaction -25.293734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34554E+00 rms(broyden)= 0.34554E+00 rms(prec ) = 0.39134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 13.5160 3.5613 3.5613 1.7800 1.7614 1.7614 1.1558 1.1558 1.0007 1.0007 0.7432 0.7432 0.7073 0.7073 0.6153 0.6153 0.5530 0.3478 0.3478 0.3909 0.3463 0.1294 0.3076 0.2921 0.2535 0.2436 0.2361 0.2136 0.1623 0.1914 0.1874 0.1846 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.35612463 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399666.06188086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06344438 PAW double counting = 61621.26968229 -59999.25720052 entropy T*S EENTRO = 0.00464597 eigenvalues EBANDS = -2288.74470164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43768552 eV energy without entropy = -415.44233150 energy(sigma->0) = -415.43923418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15616 total energy-change (2. order) :-0.7375372E+00 (-0.1379015E-01) number of electron 674.0000014 magnetization 1.7201493 augmentation part 200.0160525 magnetization 1.0395190 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.368050 electrons x Angstroem Tr[quadrupol] -14407.142249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003963 eV added-field ion interaction -34.095821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24793E+00 rms(broyden)= 0.24792E+00 rms(prec ) = 0.26796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 16.7801 3.4447 3.4447 1.9484 1.9484 1.5538 1.2279 1.2279 0.9541 0.9541 0.7428 0.7428 0.7286 0.7286 0.6649 0.6649 0.5286 0.5286 0.3478 0.3478 0.3865 0.1294 0.3235 0.3235 0.2921 0.2533 0.2429 0.2363 0.2136 0.1915 0.1874 0.1623 0.1841 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.55240413 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399645.49744991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06253195 PAW double counting = 61686.98765760 -60065.62562960 entropy T*S EENTRO = 0.00522607 eigenvalues EBANDS = -2299.59216323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17522276 eV energy without entropy = -416.18044884 energy(sigma->0) = -416.17696479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14473 total energy-change (2. order) :-0.5648136E-01 (-0.5457341E-02) number of electron 674.0000014 magnetization 0.5868785 augmentation part 200.0484538 magnetization 0.5685280 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.459824 electrons x Angstroem Tr[quadrupol] -14407.857771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006186 eV added-field ion interaction -41.225666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21423E+00 rms(broyden)= 0.21423E+00 rms(prec ) = 0.23162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 19.0846 3.3321 3.3321 2.0815 2.0815 1.4863 1.3502 1.3502 0.9897 0.9897 0.7433 0.7433 0.7603 0.7603 0.6668 0.6668 0.5561 0.5561 0.3478 0.3478 0.3910 0.1294 0.3313 0.3313 0.3044 0.2669 0.2136 0.2481 0.2365 0.2410 0.1914 0.1874 0.1841 0.1623 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.42033624 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399645.99443085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83763200 PAW double counting = 61672.71280235 -60051.47004476 entropy T*S EENTRO = 0.00496914 eigenvalues EBANDS = -2291.67516846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23170412 eV energy without entropy = -416.23667326 energy(sigma->0) = -416.23336050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.1973237E+00 (-0.1617057E-02) number of electron 674.0000014 magnetization 0.3140416 augmentation part 200.0579675 magnetization 0.4915648 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.457386 electrons x Angstroem Tr[quadrupol] -14407.891766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006120 eV added-field ion interaction -39.642432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18150E+00 rms(broyden)= 0.18150E+00 rms(prec ) = 0.19544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 20.1476 3.2588 3.2588 2.1235 2.1235 1.5596 1.4132 1.4132 1.0075 1.0075 0.7432 0.7432 0.7528 0.7528 0.6666 0.6666 0.5383 0.5383 0.3478 0.3478 0.4074 0.4074 0.3633 0.1294 0.3088 0.2908 0.2537 0.2423 0.2363 0.2136 0.2119 0.1915 0.1874 0.1623 0.1839 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.00363512 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399637.05097205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52787578 PAW double counting = 61677.11004733 -60055.93202694 entropy T*S EENTRO = 0.00294606 eigenvalues EBANDS = -2302.02273331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42902779 eV energy without entropy = -416.43197385 energy(sigma->0) = -416.43000981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.2179245E+00 (-0.6277741E-03) number of electron 674.0000014 magnetization 0.1383689 augmentation part 200.0603580 magnetization 0.3563941 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.444580 electrons x Angstroem Tr[quadrupol] -14407.745339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005782 eV added-field ion interaction -38.532491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16569E+00 rms(broyden)= 0.16569E+00 rms(prec ) = 0.18132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 21.3837 3.1584 3.1584 2.1909 2.1909 1.7301 1.5362 1.5362 0.9475 0.9475 0.7424 0.7424 0.7492 0.7492 0.7441 0.7441 0.6000 0.6000 0.5285 0.3478 0.3478 0.4087 0.3622 0.1294 0.3081 0.3081 0.2634 0.2502 0.2364 0.2416 0.2136 0.1915 0.1874 0.1840 0.1623 0.1728 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.11391439 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399630.32211858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26529352 PAW double counting = 61680.31943085 -60059.14298600 entropy T*S EENTRO = 0.00474584 eigenvalues EBANDS = -2309.81743250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64695227 eV energy without entropy = -416.65169811 energy(sigma->0) = -416.64853422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.2158646E+00 (-0.7636040E-03) number of electron 674.0000014 magnetization -0.0747214 augmentation part 200.0736582 magnetization 0.1940216 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.451366 electrons x Angstroem Tr[quadrupol] -14407.941850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005960 eV added-field ion interaction -24.306924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13609E+00 rms(broyden)= 0.13608E+00 rms(prec ) = 0.14852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 22.1254 3.0902 3.0902 2.3014 2.3014 1.8249 1.5492 1.5492 0.8730 0.8730 0.9016 0.9016 0.7420 0.7420 0.7445 0.7445 0.6455 0.6455 0.5146 0.5146 0.3478 0.3478 0.3844 0.1294 0.3285 0.3196 0.2933 0.2616 0.2480 0.2364 0.2410 0.2136 0.1914 0.1874 0.1841 0.1623 0.1707 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.33930292 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399612.72659236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95858067 PAW double counting = 61688.42616349 -60067.25261422 entropy T*S EENTRO = 0.00347412 eigenvalues EBANDS = -2341.54333167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86281683 eV energy without entropy = -416.86629095 energy(sigma->0) = -416.86397487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.1249636E+00 (-0.7342196E-03) number of electron 674.0000014 magnetization 0.0968205 augmentation part 200.0910464 magnetization 0.4149217 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.396016 electrons x Angstroem Tr[quadrupol] -14407.173496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004588 eV added-field ion interaction -26.052473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15555E+00 rms(broyden)= 0.15555E+00 rms(prec ) = 0.18956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 22.2250 3.0906 3.0906 2.5316 2.5316 1.7486 1.4969 1.4969 0.8925 0.8925 0.9552 0.9552 0.7427 0.7427 0.7580 0.7580 0.6806 0.6806 0.5565 0.5565 0.3478 0.3478 0.3847 0.1294 0.3348 0.3348 0.3098 0.2952 0.2136 0.2589 0.2363 0.2462 0.2418 0.1914 0.1874 0.1841 0.1623 0.1705 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.59512642 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399595.06951012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76012946 PAW double counting = 61694.10008543 -60072.92107020 entropy T*S EENTRO = 0.00364195 eigenvalues EBANDS = -2357.38838354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98778038 eV energy without entropy = -416.99142233 energy(sigma->0) = -416.98899437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) : 0.4648151E-02 (-0.6976699E-03) number of electron 674.0000014 magnetization 0.6597516 augmentation part 200.1058807 magnetization 0.9188208 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.346329 electrons x Angstroem Tr[quadrupol] -14406.679272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003509 eV added-field ion interaction -15.550547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00 rms(prec ) = 0.17977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 21.9862 3.1258 3.1258 2.6564 2.6564 1.6966 1.5597 1.5597 1.2522 0.8886 0.8886 0.7445 0.7445 0.8144 0.8144 0.8451 0.6884 0.6884 0.5783 0.5783 0.4967 0.3478 0.3478 0.3983 0.3528 0.1294 0.3107 0.3107 0.2803 0.2136 0.2587 0.2363 0.2462 0.2412 0.1914 0.1874 0.1841 0.1623 0.1706 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.09813200 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399572.94871568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69033397 PAW double counting = 61705.19899496 -60084.03992516 entropy T*S EENTRO = 0.00308291 eigenvalues EBANDS = -2389.91723545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98313223 eV energy without entropy = -416.98621514 energy(sigma->0) = -416.98415987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12258 total energy-change (2. order) :-0.1070661E+00 (-0.1251338E-02) number of electron 674.0000014 magnetization 1.3636506 augmentation part 200.1235512 magnetization 1.4519807 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.259380 electrons x Angstroem Tr[quadrupol] -14405.225096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction -13.968085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11504E+00 rms(broyden)= 0.11504E+00 rms(prec ) = 0.14927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 21.7556 3.2520 3.1367 3.1367 2.1539 2.1539 1.6199 1.6199 1.2508 1.1237 0.8772 0.8772 0.8522 0.8522 0.7443 0.7443 0.7035 0.7035 0.6270 0.6270 0.5386 0.3478 0.3478 0.3931 0.3786 0.1294 0.3420 0.3121 0.2963 0.2667 0.2136 0.2529 0.2364 0.2447 0.2407 0.1914 0.1874 0.1841 0.1623 0.1705 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68213458 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399542.38690196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50044203 PAW double counting = 61716.58948096 -60095.43453562 entropy T*S EENTRO = 0.00211565 eigenvalues EBANDS = -2421.97513419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09019834 eV energy without entropy = -417.09231400 energy(sigma->0) = -417.09090356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13226 total energy-change (2. order) :-0.1538392E+00 (-0.2379124E-02) number of electron 674.0000014 magnetization 1.3550381 augmentation part 200.1509849 magnetization 1.2017070 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141528 electrons x Angstroem Tr[quadrupol] -14403.187565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -7.621572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71395E-01 rms(broyden)= 0.71391E-01 rms(prec ) = 0.81989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 21.9682 3.6243 3.1253 3.1253 2.2708 2.2708 1.5795 1.5795 1.1981 1.1981 0.8774 0.8774 0.8629 0.8629 0.7439 0.7439 0.7114 0.7114 0.6248 0.6248 0.5075 0.3478 0.3478 0.4393 0.4393 0.3796 0.1294 0.3317 0.3149 0.2955 0.2669 0.2136 0.2518 0.2362 0.2421 0.2421 0.1914 0.1874 0.1841 0.1623 0.1706 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03002996 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399497.01839296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24298087 PAW double counting = 61722.09286171 -60100.90356101 entropy T*S EENTRO = 0.00157141 eigenvalues EBANDS = -2473.62172771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24403751 eV energy without entropy = -417.24560892 energy(sigma->0) = -417.24456131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.9579589E-01 (-0.4026086E-03) number of electron 674.0000014 magnetization 1.1210175 augmentation part 200.1651860 magnetization 0.9329345 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.088358 electrons x Angstroem Tr[quadrupol] -14402.270943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -4.494637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56643E-01 rms(broyden)= 0.56642E-01 rms(prec ) = 0.59882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 22.2350 3.9707 3.1194 3.1194 2.3342 2.3342 1.5705 1.5705 1.1623 1.1623 0.9877 0.9877 0.8513 0.8513 0.7441 0.7441 0.7338 0.7338 0.6658 0.6658 0.5616 0.5616 0.5012 0.3478 0.3478 0.3930 0.1294 0.3504 0.3286 0.3114 0.2937 0.2660 0.2136 0.2518 0.2363 0.2424 0.2418 0.1914 0.1874 0.1841 0.1623 0.1706 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15732200 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399475.89570352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10017530 PAW double counting = 61723.71360270 -60102.53918939 entropy T*S EENTRO = 0.00169020 eigenvalues EBANDS = -2497.80993090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33983340 eV energy without entropy = -417.34152360 energy(sigma->0) = -417.34039680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.6982748E-01 (-0.2924194E-03) number of electron 674.0000014 magnetization 1.0728454 augmentation part 200.1796071 magnetization 0.9076094 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.038425 electrons x Angstroem Tr[quadrupol] -14401.417963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.610657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43603E-01 rms(broyden)= 0.43601E-01 rms(prec ) = 0.44885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 22.3195 4.8737 3.1161 3.1161 2.3204 2.3204 1.5556 1.5556 1.3393 1.3393 1.0445 1.0445 0.8624 0.8624 0.7444 0.7444 0.8499 0.8499 0.7046 0.7046 0.6158 0.6158 0.5342 0.3478 0.3478 0.4018 0.3705 0.1294 0.3384 0.3093 0.3093 0.2898 0.2645 0.2136 0.2512 0.2363 0.2419 0.2419 0.1914 0.1874 0.1841 0.1623 0.1706 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04148772 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399456.28333367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98733393 PAW double counting = 61727.22682206 -60106.10035387 entropy T*S EENTRO = 0.00142934 eigenvalues EBANDS = -2520.21524659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40966087 eV energy without entropy = -417.41109021 energy(sigma->0) = -417.41013732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.3872926E-01 (-0.4803087E-03) number of electron 674.0000014 magnetization 0.3878487 augmentation part 200.1937109 magnetization 0.2009067 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.035497 electrons x Angstroem Tr[quadrupol] -14400.052338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.170201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43972E-01 rms(broyden)= 0.43970E-01 rms(prec ) = 0.46592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 22.7154 3.8071 2.7425 2.7425 2.2876 2.2876 1.4414 1.4414 0.8636 0.8636 1.0390 1.0390 0.8199 0.8199 0.6941 0.6941 0.5451 0.5451 0.6047 0.6047 0.4638 0.1259 0.3725 0.3693 0.3434 0.3434 0.1620 0.1648 0.1716 0.1840 0.1896 0.1913 0.3141 0.2982 0.2816 0.2642 0.2331 0.2420 0.2420 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82235145 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399428.29050463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89734681 PAW double counting = 61739.35972054 -60118.32961102 entropy T*S EENTRO = 0.00143147 eigenvalues EBANDS = -2550.84132495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44839013 eV energy without entropy = -417.44982160 energy(sigma->0) = -417.44886729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11043 total energy-change (2. order) :-0.7408621E-01 (-0.3692431E-03) number of electron 674.0000014 magnetization 0.4053559 augmentation part 200.1849671 magnetization 0.3855284 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.007416 electrons x Angstroem Tr[quadrupol] -14400.547953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.222364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26514E-01 rms(broyden)= 0.26512E-01 rms(prec ) = 0.27756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 22.7031 4.5564 2.7387 2.7387 2.4660 2.4660 1.5397 1.5397 1.1049 1.1049 0.8613 0.8613 0.8157 0.8157 0.7854 0.6863 0.6863 0.5476 0.5476 0.6138 0.5565 0.1253 0.3777 0.3777 0.3628 0.3465 0.3151 0.3107 0.1618 0.1648 0.1715 0.1840 0.1912 0.1900 0.2877 0.2699 0.2593 0.2335 0.2513 0.2423 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42982214 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399438.43107105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83368413 PAW double counting = 61734.65034687 -60113.63524524 entropy T*S EENTRO = 0.00135735 eigenvalues EBANDS = -2539.30357076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52247634 eV energy without entropy = -417.52383369 energy(sigma->0) = -417.52292879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.4490070E-01 (-0.2794508E-03) number of electron 674.0000014 magnetization 0.2312837 augmentation part 200.1814483 magnetization 0.1942710 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.027794 electrons x Angstroem Tr[quadrupol] -14399.769459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.750419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24698E-01 rms(broyden)= 0.24697E-01 rms(prec ) = 0.28036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 22.7622 5.4635 2.7551 2.7551 2.8139 2.2638 1.5678 1.5678 1.2004 1.2004 0.8619 0.8619 0.9342 0.8046 0.8046 0.6878 0.6878 0.5475 0.5475 0.5866 0.5866 0.4811 0.4081 0.1257 0.3715 0.3364 0.3364 0.3139 0.3139 0.2902 0.1618 0.1648 0.1715 0.1840 0.1912 0.1900 0.2656 0.2334 0.2535 0.2509 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40258383 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399424.95165050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78377683 PAW double counting = 61742.34095730 -60121.35851952 entropy T*S EENTRO = 0.00141085 eigenvalues EBANDS = -2553.71813604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56737704 eV energy without entropy = -417.56878789 energy(sigma->0) = -417.56784732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.4970422E-01 (-0.1894837E-03) number of electron 674.0000014 magnetization -0.0145946 augmentation part 200.1775121 magnetization -0.0248083 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.044399 electrons x Angstroem Tr[quadrupol] -14399.292242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.198748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19719E-01 rms(broyden)= 0.19719E-01 rms(prec ) = 0.23590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 22.8821 6.8548 2.7676 2.7676 2.9666 2.0226 1.5201 1.5201 1.4581 1.4581 0.8641 0.8641 0.9533 0.7974 0.7974 0.6874 0.6874 0.6652 0.6652 0.5603 0.5603 0.5515 0.4104 0.1285 0.3728 0.3523 0.3523 0.3339 0.1617 0.1648 0.1717 0.1840 0.1910 0.1906 0.3140 0.3035 0.2822 0.2655 0.2334 0.2515 0.2473 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85087828 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399417.08089409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73522327 PAW double counting = 61745.14865394 -60124.17652272 entropy T*S EENTRO = 0.00125681 eigenvalues EBANDS = -2562.02787696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61708127 eV energy without entropy = -417.61833808 energy(sigma->0) = -417.61750020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.3668873E-01 (-0.1143373E-03) number of electron 674.0000014 magnetization -0.0484871 augmentation part 200.1761574 magnetization -0.0177367 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.046154 electrons x Angstroem Tr[quadrupol] -14399.047972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.246132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16088E-01 rms(broyden)= 0.16088E-01 rms(prec ) = 0.17182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 22.8940 8.0514 2.7674 2.7674 2.9527 1.8614 1.7371 1.7371 1.4690 1.4690 0.8589 0.8589 0.8499 0.8499 0.8170 0.8170 0.6854 0.6854 0.5605 0.5605 0.5859 0.5859 0.5329 0.3822 0.3822 0.3581 0.1446 0.3367 0.3122 0.3049 0.1606 0.1653 0.1720 0.1917 0.1917 0.1840 0.2857 0.2315 0.2657 0.2604 0.2406 0.2502 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89825774 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399412.99637519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69580842 PAW double counting = 61743.23095772 -60122.24721159 entropy T*S EENTRO = 0.00126908 eigenvalues EBANDS = -2566.16867639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65376999 eV energy without entropy = -417.65503908 energy(sigma->0) = -417.65419302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2754141E-01 (-0.5124608E-04) number of electron 674.0000014 magnetization -0.0883235 augmentation part 200.1765388 magnetization -0.0550105 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.046520 electrons x Angstroem Tr[quadrupol] -14398.922310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.394803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12847E-01 rms(broyden)= 0.12847E-01 rms(prec ) = 0.13625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 18.5134 7.1297 2.6617 2.6617 2.6081 1.9965 1.9965 1.0278 1.0278 0.7750 0.7750 1.0116 0.7817 0.7817 0.8304 0.7696 0.7696 0.6402 0.5528 0.4066 0.4066 0.3665 0.3126 0.3126 0.1616 0.1633 0.1725 0.1866 0.1866 0.1904 0.3269 0.3125 0.3125 0.2760 0.2760 0.2702 0.2271 0.2465 0.2465 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04692735 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399410.84369563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66571575 PAW double counting = 61742.39358629 -60121.40444997 entropy T*S EENTRO = 0.00127849 eigenvalues EBANDS = -2568.47287390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68131140 eV energy without entropy = -417.68258990 energy(sigma->0) = -417.68173757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.3785664E-01 (-0.6370906E-04) number of electron 674.0000014 magnetization -0.0370106 augmentation part 200.1777174 magnetization 0.0019465 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.035465 electrons x Angstroem Tr[quadrupol] -14398.855520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.063356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17544E-01 rms(broyden)= 0.17543E-01 rms(prec ) = 0.22801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 19.8502 7.5634 2.6139 2.6139 2.5829 2.0467 2.0467 0.9904 0.9904 1.1059 1.1059 0.8370 0.8370 0.7965 0.7965 0.7650 0.7650 0.6310 0.6310 0.5313 0.4352 0.3758 0.3203 0.3203 0.3577 0.3374 0.3095 0.3059 0.1559 0.1628 0.1711 0.1711 0.1814 0.1909 0.2114 0.2764 0.2629 0.2597 0.2459 0.2459 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71550706 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399410.24705984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62859183 PAW double counting = 61738.54206380 -60117.53522406 entropy T*S EENTRO = 0.00126296 eigenvalues EBANDS = -2568.75650999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71916804 eV energy without entropy = -417.72043100 energy(sigma->0) = -417.71958903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.3639536E-01 (-0.3399087E-04) number of electron 674.0000014 magnetization -0.0396783 augmentation part 200.1755157 magnetization -0.0155797 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.034375 electrons x Angstroem Tr[quadrupol] -14398.872839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.261408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77562E-02 rms(broyden)= 0.77556E-02 rms(prec ) = 0.87396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 20.1652 8.1982 2.5966 2.5966 2.5917 2.1396 2.1396 1.2572 1.2572 1.0404 1.0404 0.8359 0.8359 0.7727 0.7727 0.7747 0.7747 0.6638 0.6638 0.5490 0.4180 0.4180 0.3423 0.3423 0.3806 0.3434 0.1537 0.1625 0.1696 0.1696 0.1825 0.1910 0.3160 0.3147 0.3073 0.2148 0.2753 0.2646 0.2525 0.2412 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91356115 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399410.41431724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59442003 PAW double counting = 61738.99845691 -60117.98839417 entropy T*S EENTRO = 0.00134468 eigenvalues EBANDS = -2569.79283498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75556340 eV energy without entropy = -417.75690808 energy(sigma->0) = -417.75601163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.2861613E-01 (-0.1904927E-04) number of electron 674.0000014 magnetization 0.0212892 augmentation part 200.1747523 magnetization 0.0426604 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.026050 electrons x Angstroem Tr[quadrupol] -14398.860800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.247418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54539E-02 rms(broyden)= 0.54536E-02 rms(prec ) = 0.60624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 20.1101 8.9075 2.5817 2.5817 2.6079 2.1747 2.1747 1.5044 0.9898 0.9898 1.1606 0.8565 0.8565 0.7841 0.7841 0.7885 0.7885 0.6718 0.6678 0.6678 0.5182 0.4477 0.3482 0.3482 0.3819 0.3655 0.1500 0.1623 0.1690 0.1690 0.1826 0.3356 0.1910 0.3164 0.3067 0.3095 0.2125 0.2748 0.2646 0.2525 0.2421 0.2421 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89958562 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399411.04231982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56808141 PAW double counting = 61738.68181228 -60117.67372850 entropy T*S EENTRO = 0.00137404 eigenvalues EBANDS = -2568.15118478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78417953 eV energy without entropy = -417.78555357 energy(sigma->0) = -417.78463754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.1225813E-01 (-0.1154390E-04) number of electron 674.0000014 magnetization 0.0570647 augmentation part 200.1751770 magnetization 0.0608127 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.019338 electrons x Angstroem Tr[quadrupol] -14398.881208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.752917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39559E-02 rms(broyden)= 0.39556E-02 rms(prec ) = 0.47297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 20.0316 9.3522 2.5724 2.5724 2.5253 2.2248 2.2248 1.7124 1.0085 1.0085 0.8615 0.8615 0.9748 0.9748 0.8858 0.7891 0.7891 0.7688 0.7688 0.6424 0.5592 0.4883 0.4422 0.3770 0.3693 0.3206 0.3206 0.1499 0.1623 0.1690 0.1690 0.1826 0.1910 0.3380 0.3184 0.3063 0.3063 0.2133 0.2755 0.2649 0.2524 0.2422 0.2422 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40509352 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399411.84795973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55724793 PAW double counting = 61738.17605349 -60117.16967406 entropy T*S EENTRO = 0.00136172 eigenvalues EBANDS = -2566.85076074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79643766 eV energy without entropy = -417.79779938 energy(sigma->0) = -417.79689157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9916 total energy-change (2. order) :-0.7648552E-02 (-0.1050222E-04) number of electron 674.0000014 magnetization 0.0418809 augmentation part 200.1754461 magnetization 0.0335809 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.012289 electrons x Angstroem Tr[quadrupol] -14398.943794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.441775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40693E-02 rms(broyden)= 0.40690E-02 rms(prec ) = 0.44086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 12.5401 7.7894 2.4851 2.4851 1.7331 1.7331 1.9029 1.5004 0.6966 0.6966 1.0188 1.0188 0.8850 0.8850 0.7649 0.7649 0.6408 0.5831 0.5831 0.5571 0.4424 0.1318 0.3854 0.1619 0.1658 0.1711 0.1826 0.1924 0.3573 0.3264 0.3264 0.3005 0.3083 0.2828 0.2706 0.2634 0.2504 0.2417 0.2456 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09395820 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399413.29368566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55057079 PAW double counting = 61737.61670135 -60116.61163473 entropy T*S EENTRO = 0.00138047 eigenvalues EBANDS = -2565.09357684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80408621 eV energy without entropy = -417.80546668 energy(sigma->0) = -417.80454637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8849 total energy-change (2. order) :-0.5358080E-02 (-0.7299267E-05) number of electron 674.0000014 magnetization 0.0151287 augmentation part 200.1755571 magnetization 0.0078175 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.006245 electrons x Angstroem Tr[quadrupol] -14398.985444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.205877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33617E-02 rms(broyden)= 0.33614E-02 rms(prec ) = 0.37431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 12.8715 7.8696 2.6796 2.6796 1.7141 1.7141 1.8753 1.7604 1.1473 0.7183 0.7183 0.9920 0.9920 0.7504 0.7504 0.7668 0.7119 0.5879 0.5879 0.5588 0.4164 0.4164 0.1331 0.3852 0.3574 0.3326 0.3326 0.1619 0.1659 0.1712 0.1928 0.1825 0.3064 0.3011 0.2753 0.2639 0.2551 0.2503 0.2416 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85806373 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399414.36425705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54644262 PAW double counting = 61737.27452179 -60116.27268868 entropy T*S EENTRO = 0.00138855 eigenvalues EBANDS = -2563.78511547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80944429 eV energy without entropy = -417.81083284 energy(sigma->0) = -417.80990714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8036 total energy-change (2. order) :-0.1997762E-02 (-0.3978686E-05) number of electron 674.0000014 magnetization 0.0064279 augmentation part 200.1756678 magnetization 0.0042983 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.001392 electrons x Angstroem Tr[quadrupol] -14399.032102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.045902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22470E-02 rms(broyden)= 0.22468E-02 rms(prec ) = 0.25954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 13.0129 8.0135 2.7453 2.7453 1.6918 1.6918 1.9143 1.7354 1.3480 0.7135 0.7135 1.0073 1.0073 0.8340 0.8340 0.7510 0.7510 0.5890 0.5890 0.5618 0.5618 0.4532 0.1327 0.3855 0.3578 0.1618 0.1658 0.1712 0.1825 0.1923 0.3269 0.3269 0.3149 0.3050 0.2822 0.2746 0.2635 0.2406 0.2493 0.2493 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69808955 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399415.36373436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54504797 PAW double counting = 61736.89024396 -60115.88947747 entropy T*S EENTRO = 0.00136291 eigenvalues EBANDS = -2562.62517483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81144205 eV energy without entropy = -417.81280496 energy(sigma->0) = -417.81189636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7402 total energy-change (2. order) :-0.9747617E-03 (-0.2349896E-05) number of electron 674.0000014 magnetization 0.0172861 augmentation part 200.1753293 magnetization 0.0161458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.001871 electrons x Angstroem Tr[quadrupol] -14399.057089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.106353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15008E-02 rms(broyden)= 0.15003E-02 rms(prec ) = 0.20528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 13.0271 8.1110 3.0243 2.8310 1.6944 1.6944 1.8848 1.8045 1.5347 0.7302 0.7302 1.0995 0.9948 0.9948 0.7379 0.7379 0.7835 0.6542 0.5961 0.5961 0.5354 0.5354 0.4538 0.1339 0.3857 0.3575 0.1616 0.1659 0.1708 0.1827 0.1924 0.3270 0.3270 0.3122 0.3039 0.2782 0.2727 0.2635 0.2400 0.2484 0.2484 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54583487 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399416.05526134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54553467 PAW double counting = 61736.61894406 -60115.61576459 entropy T*S EENTRO = 0.00135074 eigenvalues EBANDS = -2561.78525544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81241681 eV energy without entropy = -417.81376755 energy(sigma->0) = -417.81286706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7201 total energy-change (2. order) :-0.8314703E-03 (-0.1938097E-05) number of electron 674.0000014 magnetization 0.0098867 augmentation part 200.1750955 magnetization 0.0061094 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005454 electrons x Angstroem Tr[quadrupol] -14399.089340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.342542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20623E-02 rms(broyden)= 0.20622E-02 rms(prec ) = 0.28086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 13.1918 8.1243 3.9135 2.5616 1.6987 1.6987 1.9078 1.9078 1.5260 1.2590 0.7190 0.7190 1.0034 1.0034 0.7654 0.7654 0.7619 0.7619 0.6028 0.6028 0.5572 0.5572 0.4486 0.1333 0.3840 0.1616 0.1658 0.1708 0.1827 0.1923 0.3555 0.3555 0.3259 0.3259 0.3080 0.3038 0.2777 0.2723 0.2635 0.2400 0.2488 0.2453 0.2453 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30964467 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399416.92796728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54686497 PAW double counting = 61736.64308159 -60115.63912411 entropy T*S EENTRO = 0.00135323 eigenvalues EBANDS = -2560.67930157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81324828 eV energy without entropy = -417.81460151 energy(sigma->0) = -417.81369936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6379 total energy-change (2. order) :-0.4667806E-03 (-0.7862589E-06) number of electron 674.0000014 magnetization -0.0031053 augmentation part 200.1751106 magnetization -0.0053717 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.007790 electrons x Angstroem Tr[quadrupol] -14399.122436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.466020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87662E-03 rms(broyden)= 0.87627E-03 rms(prec ) = 0.11015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0741 10.8509 4.2251 3.6187 1.9099 1.9099 2.0817 1.8816 1.5190 0.8558 0.8558 1.1560 1.0397 1.0397 0.7792 0.7369 0.7369 0.6228 0.6228 0.5630 0.5630 0.1042 0.4565 0.3938 0.3635 0.3635 0.1649 0.1649 0.1830 0.1709 0.3405 0.3060 0.3131 0.2927 0.2757 0.2633 0.2633 0.2398 0.2427 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18616586 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399417.64442677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54776065 PAW double counting = 61736.57400808 -60115.57019209 entropy T*S EENTRO = 0.00136304 eigenvalues EBANDS = -2559.84059404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81371507 eV energy without entropy = -417.81507810 energy(sigma->0) = -417.81416941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6171 total energy-change (2. order) :-0.1839981E-03 (-0.3118162E-06) number of electron 674.0000014 magnetization 0.0031103 augmentation part 200.1751515 magnetization 0.0034149 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008494 electrons x Angstroem Tr[quadrupol] -14399.141227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.482778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58110E-03 rms(broyden)= 0.58063E-03 rms(prec ) = 0.66600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 10.8676 4.5840 3.6281 2.3627 1.8944 1.8944 1.8646 1.5679 1.2607 0.8410 0.8410 1.0273 1.0273 0.7970 0.7439 0.7251 0.6120 0.6120 0.6190 0.5600 0.4664 0.4664 0.1023 0.3947 0.3608 0.3608 0.1647 0.1647 0.1709 0.1829 0.3315 0.3132 0.3056 0.2931 0.2755 0.2645 0.2645 0.2396 0.2428 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16940744 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.01503654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54834518 PAW double counting = 61736.51797051 -60115.51441662 entropy T*S EENTRO = 0.00136910 eigenvalues EBANDS = -2559.45373835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81389906 eV energy without entropy = -417.81526817 energy(sigma->0) = -417.81435543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4273 total energy-change (2. order) :-0.1564663E-03 (-0.1761504E-06) number of electron 674.0000014 magnetization 0.0006263 augmentation part 200.1750960 magnetization -0.0003845 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.009041 electrons x Angstroem Tr[quadrupol] -14399.148624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.513846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45917E-03 rms(broyden)= 0.45865E-03 rms(prec ) = 0.52708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 10.9793 4.8123 3.6105 2.5861 1.9483 1.9483 1.8179 1.7355 1.3184 0.8499 0.8499 1.0652 0.8820 0.8820 0.7727 0.7076 0.7076 0.6514 0.6514 0.5445 0.5445 0.4665 0.1023 0.3948 0.3641 0.3641 0.1647 0.1647 0.1709 0.1831 0.3370 0.3126 0.3076 0.2935 0.2322 0.2754 0.2698 0.2553 0.2553 0.2424 0.2451 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13833882 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.21651932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54870687 PAW double counting = 61736.60064563 -60115.59718062 entropy T*S EENTRO = 0.00136349 eigenvalues EBANDS = -2559.22161061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81405553 eV energy without entropy = -417.81541902 energy(sigma->0) = -417.81451003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3862 total energy-change (2. order) :-0.1135563E-03 (-0.1383015E-06) number of electron 674.0000014 magnetization -0.0015968 augmentation part 200.1751579 magnetization -0.0019761 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.009438 electrons x Angstroem Tr[quadrupol] -14399.155580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.536437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41065E-03 rms(broyden)= 0.41007E-03 rms(prec ) = 0.48631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0862 11.1973 4.8083 3.5021 2.6250 2.0505 2.0505 1.9988 1.6901 1.3953 1.2163 0.8513 0.8513 0.9160 0.9160 0.7577 0.7577 0.6750 0.6750 0.6402 0.6402 0.5632 0.4624 0.1027 0.4148 0.3832 0.1646 0.1646 0.1711 0.1851 0.1851 0.3602 0.3273 0.3174 0.3174 0.3027 0.2939 0.2752 0.2639 0.2639 0.2473 0.2458 0.2402 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11574848 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.36850734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54875752 PAW double counting = 61736.56203576 -60115.55854860 entropy T*S EENTRO = 0.00136340 eigenvalues EBANDS = -2559.04721852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81416909 eV energy without entropy = -417.81553248 energy(sigma->0) = -417.81462355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4207 total energy-change (2. order) :-0.6121973E-04 (-0.1738873E-06) number of electron 674.0000014 magnetization 0.0020750 augmentation part 200.1752463 magnetization 0.0022505 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.009835 electrons x Angstroem Tr[quadrupol] -14399.161911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.558970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24556E-03 rms(broyden)= 0.24461E-03 rms(prec ) = 0.30838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 11.2006 4.9018 3.4383 2.8415 1.9581 1.9581 2.0459 1.6611 1.6611 1.2966 0.8408 0.8408 0.9630 0.9630 0.7994 0.7994 0.6824 0.6824 0.6383 0.6383 0.5497 0.5080 0.1022 0.4589 0.4200 0.3864 0.1649 0.1649 0.1824 0.1736 0.1709 0.3606 0.3200 0.3150 0.3150 0.3036 0.2900 0.2753 0.2632 0.2632 0.2402 0.2402 0.2474 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09321432 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.49579687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54870085 PAW double counting = 61736.51235146 -60115.50883463 entropy T*S EENTRO = 0.00136520 eigenvalues EBANDS = -2558.89743086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81423031 eV energy without entropy = -417.81559551 energy(sigma->0) = -417.81468537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3427 total energy-change (2. order) :-0.4236629E-04 (-0.7445416E-07) number of electron 674.0000014 magnetization -0.0008625 augmentation part 200.1752360 magnetization -0.0015008 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.010107 electrons x Angstroem Tr[quadrupol] -14399.168708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.574448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20340E-03 rms(broyden)= 0.20226E-03 rms(prec ) = 0.23370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 10.1594 4.9462 3.8967 2.4513 2.4513 1.6882 1.6882 1.0378 1.0378 1.2978 1.2978 0.8731 0.8185 0.8185 0.6385 0.6385 0.6771 0.6771 0.5709 0.4766 0.4517 0.4517 0.1192 0.1648 0.1835 0.1711 0.1745 0.3746 0.3640 0.3267 0.3267 0.2991 0.2964 0.2876 0.2772 0.2702 0.2503 0.2422 0.2429 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07773613 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.64488959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54889673 PAW double counting = 61736.52103999 -60115.51748554 entropy T*S EENTRO = 0.00136455 eigenvalues EBANDS = -2558.73313516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81427267 eV energy without entropy = -417.81563722 energy(sigma->0) = -417.81472752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) :-0.1983286E-04 (-0.4088233E-07) number of electron 674.0000014 magnetization 0.0017252 augmentation part 200.1752321 magnetization 0.0018195 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.010442 electrons x Angstroem Tr[quadrupol] -14399.176518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.593453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12657E-03 rms(broyden)= 0.12473E-03 rms(prec ) = 0.14943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 10.1657 5.4321 3.8486 3.2153 2.2751 1.9930 1.6147 1.0002 1.0002 1.3928 1.3310 0.8879 0.8785 0.7452 0.7452 0.7527 0.6363 0.6363 0.5573 0.5219 0.4774 0.4774 0.1134 0.3924 0.3762 0.1648 0.1835 0.1710 0.1744 0.3493 0.3289 0.3174 0.2947 0.2930 0.2817 0.2772 0.2702 0.2505 0.2427 0.2424 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05873144 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.80166845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54906286 PAW double counting = 61736.48039865 -60115.47682648 entropy T*S EENTRO = 0.00136482 eigenvalues EBANDS = -2558.55755557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81429250 eV energy without entropy = -417.81565732 energy(sigma->0) = -417.81474744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3347 total energy-change (2. order) :-0.1554252E-04 (-0.5757134E-07) number of electron 674.0000014 magnetization 0.0028485 augmentation part 200.1752026 magnetization 0.0023030 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.010533 electrons x Angstroem Tr[quadrupol] -14399.179942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.598625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13378E-03 rms(broyden)= 0.13204E-03 rms(prec ) = 0.14784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 10.2834 5.7556 3.6937 3.6937 2.2788 2.0832 1.5339 1.5339 1.0003 1.0003 1.1936 1.0818 0.9040 0.7914 0.7914 0.6607 0.6607 0.6333 0.6333 0.5555 0.4992 0.1122 0.4601 0.4204 0.1648 0.1835 0.1710 0.1740 0.3711 0.3711 0.3432 0.3199 0.3199 0.2390 0.2429 0.2452 0.2504 0.2926 0.2926 0.2694 0.2790 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05355930 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.88222380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54922719 PAW double counting = 61736.47548635 -60115.47177879 entropy T*S EENTRO = 0.00136572 eigenvalues EBANDS = -2558.47214422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81430805 eV energy without entropy = -417.81567376 energy(sigma->0) = -417.81476329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.6673225E-05 (-0.3931589E-07) number of electron 674.0000014 magnetization 0.0028485 augmentation part 200.1752026 magnetization 0.0023030 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.010642 electrons x Angstroem Tr[quadrupol] -14399.182648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.604823 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04736179 Ewald energy TEWEN = 349528.98156690 -Hartree energ DENC = -399418.94368580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54934228 PAW double counting = 61736.47040948 -60115.46667212 entropy T*S EENTRO = 0.00136389 eigenvalues EBANDS = -2558.40463445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81431472 eV energy without entropy = -417.81567861 energy(sigma->0) = -417.81476935 -------------------------------------------------------------------------------------------------------- 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 -73.8810 2 -73.8799 3 -73.8832 4 -73.8738 5 -73.8750 6 -73.8573 7 -73.8752 8 -73.8744 9 -73.8587 10 -73.8727 11 -73.8741 12 -73.8745 13 -73.8585 14 -73.8719 15 -73.8732 16 -73.8543 17 -74.4025 18 -74.3963 19 -74.4092 20 -74.3975 21 -74.4006 22 -74.3989 23 -74.3975 24 -74.3712 25 -74.4013 26 -74.4062 27 -74.3955 28 -74.3752 29 -74.4154 30 -74.4072 31 -74.3701 32 -74.4092 33 -74.4006 34 -74.3886 35 -74.4128 36 -74.3968 37 -74.3908 38 -74.3986 39 -74.3983 40 -74.3914 41 -74.3937 42 -74.4054 43 -74.4011 44 -74.3974 45 -74.3948 46 -74.4013 47 -74.3968 48 -74.3881 49 -73.9511 50 -73.8623 51 -74.1964 52 -73.8714 53 -73.8678 54 -73.8907 55 -73.8640 56 -73.9041 57 -73.8658 58 -73.8692 59 -73.8852 60 -73.8980 61 -73.8999 62 -73.8806 63 -73.9073 64 -73.8985 65 -41.0418 66 -40.7738 67 -39.8170 68 -40.6484 69 -77.6765 70 -77.1416 71 -76.0246 72 -76.3787 73 -94.5819 E-fermi : -0.2231 XC(G=0): -5.1759 alpha+bet : -5.3847 Fermi 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0.00000 402 4.4710 0.00000 403 4.5410 0.00000 404 4.7299 0.00000 405 5.0927 0.00000 406 5.2522 0.00000 407 5.2880 0.00000 408 5.3049 0.00000 409 5.3123 0.00000 410 5.3537 0.00000 411 5.3633 0.00000 412 5.3900 0.00000 413 5.4800 0.00000 414 5.5241 0.00000 415 5.6713 0.00000 416 5.7766 0.00000 417 5.8335 0.00000 418 5.8469 0.00000 419 5.8760 0.00000 420 5.9037 0.00000 421 6.0096 0.00000 422 6.0330 0.00000 423 6.1219 0.00000 424 6.2557 0.00000 425 6.3143 0.00000 426 6.3788 0.00000 427 6.3984 0.00000 428 6.4308 0.00000 429 6.4428 0.00000 430 6.5361 0.00000 431 6.6853 0.00000 432 6.8196 0.00000 433 6.8333 0.00000 434 6.8848 0.00000 435 6.9062 0.00000 436 7.0260 0.00000 437 7.0298 0.00000 438 7.0771 0.00000 439 7.1168 0.00000 440 7.1509 0.00000 441 7.1851 0.00000 442 7.2118 0.00000 443 7.2388 0.00000 444 7.2929 0.00000 445 7.3398 0.00000 446 7.3825 0.00000 447 7.4567 0.00000 448 7.5402 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -22.1687 1.00000 3 -21.4573 1.00000 4 -20.4710 1.00000 5 -10.3797 1.00000 6 -9.7959 1.00000 7 -9.5949 1.00000 8 -9.5061 1.00000 9 -8.9152 1.00000 10 -8.3089 1.00000 11 -8.3026 1.00000 12 -8.2272 1.00000 13 -7.5982 1.00000 14 -7.4253 1.00000 15 -7.4138 1.00000 16 -7.3334 1.00000 17 -7.2833 1.00000 18 -7.1059 1.00000 19 -7.0842 1.00000 20 -7.0776 1.00000 21 -7.0652 1.00000 22 -7.0506 1.00000 23 -6.9108 1.00000 24 -6.8980 1.00000 25 -6.8426 1.00000 26 -6.7836 1.00000 27 -6.7402 1.00000 28 -6.7354 1.00000 29 -6.6902 1.00000 30 -6.6753 1.00000 31 -6.6682 1.00000 32 -6.5610 1.00000 33 -6.5525 1.00000 34 -6.5274 1.00000 35 -6.4596 1.00000 36 -6.4556 1.00000 37 -6.4367 1.00000 38 -6.3527 1.00000 39 -6.3392 1.00000 40 -6.3363 1.00000 41 -6.3156 1.00000 42 -6.3109 1.00000 43 -6.3028 1.00000 44 -6.2973 1.00000 45 -6.2025 1.00000 46 -6.1947 1.00000 47 -6.1802 1.00000 48 -6.1357 1.00000 49 -6.0953 1.00000 50 -6.0923 1.00000 51 -6.0373 1.00000 52 -6.0298 1.00000 53 -6.0057 1.00000 54 -5.9959 1.00000 55 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reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63738 E6 (eV) : -19.8868 E8 (eV) : -17.7505 % 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 385157.88460384428.59993************ -201.15191 273.04635 142.85486 Hartree395355.64364394767.54810************ -81.43388 193.79948 176.51660 E(xc) -2990.54434 -2991.22149 -3010.27771 -0.47944 0.27484 -0.22714 Local ************************798578.82502 257.12820 -460.36700 -327.17868 n-local 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-.943E+02 0.277E+03 -.406E+01 0.683E+01 0.101E+01 -.170E-04 -.303E-04 0.380E-04 -.485E+02 -.667E+02 -.257E+03 0.522E+02 0.720E+02 0.253E+03 -.376E+01 -.559E+01 0.366E+01 -.280E-04 -.305E-05 0.181E-04 -.352E+02 0.994E+00 -.315E+03 0.419E+02 -.731E+00 0.317E+03 -.687E+01 -.311E+00 -.171E+01 -.693E-04 -.140E-04 -.117E-04 0.526E+02 -.793E+02 -.325E+03 -.562E+02 0.866E+02 0.327E+03 0.350E+01 -.732E+01 -.154E+01 -.431E-04 -.290E-04 -.105E-04 -.308E+00 0.265E+02 -.171E+04 -.313E+02 -.209E+02 0.173E+04 0.318E+02 -.566E+01 -.208E+02 -.243E-03 -.751E-04 0.988E-04 0.142E+03 0.619E+02 -.187E+04 -.160E+03 -.991E+02 0.186E+04 0.177E+02 0.372E+02 0.437E+01 -.362E-03 -.927E-04 -.249E-03 -.311E+03 0.257E+02 -.142E+04 0.357E+03 -.258E+02 0.141E+04 -.468E+02 -.286E-01 0.101E+02 0.180E-03 -.109E-03 0.799E-03 0.139E+03 -.249E+03 -.142E+04 -.161E+03 0.293E+03 0.143E+04 0.221E+02 -.438E+02 -.130E+02 -.174E-03 0.149E-03 0.901E-03 0.897E+02 0.200E+03 -.146E+04 -.935E+02 -.207E+03 0.146E+04 0.562E+01 0.617E+01 -.223E+01 -.455E-04 -.830E-04 0.809E-03 ----------------------------------------------------------------------------------------------- -.192E+02 0.123E+02 0.214E+02 0.142E-12 -.284E-13 -.198E-10 0.192E+02 -.123E+02 -.213E+02 -.742E-03 -.270E-03 -.734E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08166 6.39977 29.03670 -0.003538 0.004238 -0.005131 9.69646 8.79899 29.03631 -0.000575 -0.002534 -0.008058 8.31122 6.39983 29.03649 0.003396 0.005752 -0.006601 6.92461 8.80003 29.03318 -0.002602 0.003578 -0.022899 12.46753 3.99840 29.03870 0.004748 0.001135 0.014929 11.08073 1.59809 29.03407 0.004851 0.007215 -0.013807 9.69647 3.99837 29.03379 0.000909 -0.003421 -0.018696 2.76658 1.59855 29.03865 0.000256 0.007422 0.007662 15.23953 8.80152 29.03387 -0.001144 -0.002362 -0.012914 13.85346 6.40029 29.03760 -0.001477 -0.003901 0.014698 12.46820 8.79983 29.03406 0.001850 0.002908 -0.013664 5.53893 6.40024 29.03691 -0.001532 -0.000615 0.009026 8.31214 1.59763 29.03395 -0.002850 0.004342 -0.015955 6.92554 3.99848 29.03701 -0.003998 0.002556 0.006926 5.53942 1.59769 29.03819 -0.005057 0.003373 0.010602 4.15260 3.99871 29.03682 -0.004523 0.001600 0.008940 12.46784 7.19681 2.27896 0.008696 -0.002504 -0.078675 11.08394 4.79927 2.27842 0.006748 -0.010690 -0.081928 9.69695 7.19828 2.28285 0.003776 -0.001234 -0.068753 2.77145 4.79501 2.29043 -0.009656 0.005950 -0.069262 11.08087 9.59875 2.27876 0.003306 0.000015 -0.079868 4.15164 2.40239 2.28947 0.002677 -0.017453 -0.071054 8.31273 9.59973 2.27742 0.000204 0.002736 -0.084003 1.38969 2.40224 2.28550 0.004998 0.000614 -0.074384 8.31155 4.79966 2.27635 -0.003078 -0.012242 -0.082213 6.92617 7.19918 2.27685 -0.005500 -0.001928 -0.073628 5.53473 4.79604 2.28490 0.016514 0.003364 -0.080343 4.15293 7.19291 2.27974 0.000912 -0.003043 -0.079474 9.69885 2.39619 2.27803 0.005511 0.012532 -0.076687 13.85542 9.60061 2.27783 -0.007434 -0.008002 -0.082401 6.91935 2.40012 2.28007 -0.002516 0.002780 -0.082626 16.62631 9.60136 2.27612 0.016095 -0.004696 -0.087569 5.52887 3.19660 4.54076 0.015782 -0.001858 0.095298 4.15544 5.58805 4.54586 0.005776 0.016859 0.105635 2.78119 3.20085 4.55920 -0.015503 -0.010450 0.100922 12.46873 5.59463 4.53057 -0.007872 0.004239 0.086812 6.93044 0.79533 4.52364 0.003022 0.000637 0.064992 11.08723 7.99488 4.52693 0.003817 0.004629 0.067271 4.15427 0.78990 4.52884 -0.002387 -0.008285 0.082031 13.85942 7.99613 4.52163 0.000874 0.004223 0.061338 9.69846 5.59056 4.52947 -0.004614 -0.004755 0.073637 8.31696 3.18738 4.51616 -0.003577 0.001447 0.051857 6.92945 5.59863 4.52160 0.008587 0.005189 0.068940 11.08775 3.19116 4.52387 -0.004193 0.000592 0.070419 8.31072 7.99523 4.52740 -0.006510 -0.000201 0.069576 1.38178 0.79646 4.52305 -0.000879 -0.003534 0.065847 5.53732 7.99944 4.51823 0.001493 0.001402 0.058403 9.69949 0.79365 4.53249 0.001502 0.000009 0.058416 6.95042 3.98565 6.77906 -0.011006 -0.009666 -0.031309 5.55003 1.56631 6.81805 0.000372 -0.003568 0.005924 4.15263 3.98184 6.88190 -0.017631 0.007050 -0.003185 8.31767 1.58438 6.83609 -0.001758 -0.007175 0.007383 5.55373 6.40731 6.81189 -0.013830 0.002925 0.007807 15.24374 8.79126 6.82790 -0.000601 0.000628 0.002083 13.84632 6.40402 6.82171 0.004503 -0.001439 0.005196 12.47334 8.78705 6.82593 -0.001481 0.004717 0.001143 2.76212 1.56717 6.82256 -0.001013 0.002676 0.009353 12.45067 3.98963 6.82498 -0.003146 0.000068 0.004584 11.08378 1.58607 6.82926 -0.002051 0.002054 0.005882 9.70265 3.98722 6.83035 0.013400 0.004324 0.005757 9.70002 8.78185 6.82741 -0.004854 -0.001157 -0.000950 8.31816 6.38939 6.83940 0.003782 0.008347 0.014836 6.92847 8.78746 6.82437 -0.000117 -0.001903 -0.000859 11.08193 6.38979 6.82975 -0.004580 -0.001505 -0.002121 7.29030 3.39220 9.55551 -0.091331 0.322519 -0.124999 7.28087 4.93572 9.20553 -0.122595 -0.306402 0.062368 5.19004 4.16665 9.37428 -0.127504 -0.047828 -0.166316 3.82380 4.96881 9.31672 -0.080100 0.008215 0.002578 6.77634 4.22484 9.68949 0.185484 -0.042604 -0.438959 4.21417 4.09155 9.13116 -0.083047 0.004319 0.046324 8.52556 4.47909 11.75799 -1.075029 -0.156865 0.504714 6.47666 5.71340 12.41852 -0.448100 0.514398 0.049796 7.08194 4.45583 12.06877 1.856950 -0.309757 0.149387 ----------------------------------------------------------------------------------- total drift: 0.000236 0.000445 -0.001857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4516970033 eV energy without entropy= -455.4530608918 energy(sigma->0) = -455.45215163 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.204 7.793 7 0.375 0.214 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.205 7.793 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.213 7.204 7.793 14 0.375 0.214 7.203 7.791 15 0.375 0.214 7.203 7.791 16 0.376 0.213 7.203 7.791 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 7.838 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 0.274 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 0.273 7.201 7.839 29 0.366 0.274 7.195 7.836 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 0.367 0.276 7.197 7.840 34 0.366 0.274 7.198 7.838 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.199 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.224 7.215 7.816 50 0.375 0.214 7.211 7.799 51 0.355 0.238 7.168 7.761 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.793 55 0.376 0.215 7.210 7.802 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.145 0.605 0.343 2.093 66 1.129 0.609 0.335 2.073 67 1.134 0.724 0.335 2.193 68 1.169 0.624 0.350 2.143 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.621 0.000 0.776 72 0.155 0.625 0.000 0.780 73 0.523 0.694 0.108 1.325 -------------------------------------------------- tot 29.41 21.45 462.31 513.16 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): 6450.152 User time (sec): 5210.225 System time (sec): 1239.927 Elapsed time (sec): 6463.603 Maximum memory used (kb): 216596. Average memory used (kb): N/A Minor page faults: 263209 Major page faults: 0 Voluntary context switches: 3519