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 2024.10.16 10:27:35 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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.80 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79 19 2.80 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.79 23 2.80 26 2.80 5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.80 20 2.80 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 0.999- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.79 18 2.80 29 2.80 8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.80 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.80 17 2.80 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.80 22 2.80 20 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 2.77 30 2.77 10 2.79 1 2.79 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 2.79 7 2.80 19 0.500 0.750 0.078- 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 0.001 0.500 0.079- 36 2.76 22 2.76 27 2.76 24 2.76 34 2.77 28 2.77 35 2.77 18 2.77 17 2.77 16 2.80 5 2.80 10 2.80 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 2 2.79 15 2.79 11 2.80 22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.80 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.80 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.80 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 14 2.79 3 2.79 7 2.79 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 2.79 12 2.79 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.77 34 2.77 33 2.77 28 2.77 31 2.77 26 2.78 25 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 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 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 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.80 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.79 13 2.79 11 2.80 31 0.500 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 2.79 13 2.80 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 28 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 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 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 2.78 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 41 2.78 45 2.78 61 2.80 56 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 57 2.79 50 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 2.77 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 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.084 0.083 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 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 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 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 0.420 0.415 0.233- 66 2.61 60 2.75 52 2.76 42 2.76 62 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 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 0.168 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 0.918 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 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 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 2.76 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 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 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.352 0.331- 69 0.98 66 1.59 67 2.20 66 0.396 0.512 0.317- 69 0.99 65 1.59 67 2.21 49 2.61 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.20 66 2.21 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.387 0.439 0.334- 65 0.98 66 0.99 67 1.59 70 0.168 0.421 0.314- 68 0.98 67 1.01 71 0.530 0.468 0.404- 72 0.283 0.598 0.430- 73 0.403 0.468 0.416- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666636870 0.666759540 0.999474500 0.416717950 0.916673240 0.999469130 0.416720520 0.666756750 0.999483160 0.166683090 0.916731420 0.999396820 0.916653320 0.416668590 0.999486700 0.916585790 0.166645430 0.999388030 0.666704780 0.416686710 0.999400740 0.166642930 0.166696120 0.999480050 0.916606610 0.916882720 0.999411830 0.916616870 0.666833080 0.999490290 0.666699070 0.916740230 0.999405120 0.166666190 0.666812880 0.999499250 0.666860880 0.166645780 0.999394150 0.416792530 0.416694190 0.999494110 0.416802670 0.166654600 0.999488300 0.166685470 0.416721640 0.999429640 0.750116810 0.749821640 0.078303980 0.750125970 0.500081720 0.078283400 0.500100950 0.749956800 0.078430680 0.000529680 0.499684690 0.078604880 0.499948990 0.999980550 0.078288390 0.249729430 0.250382040 0.078552390 0.250170930 0.000038700 0.078257660 0.000474730 0.250358270 0.078445340 0.500035870 0.500127060 0.078265690 0.250157430 0.749990010 0.078283960 0.249819430 0.499763560 0.078502800 0.000347700 0.749395070 0.078368280 0.750301020 0.249810450 0.078282930 0.750114270 0.000102960 0.078284870 0.499508200 0.250217950 0.078347380 0.999993370 0.000131670 0.078252190 0.332678950 0.333126390 0.156186720 0.084241500 0.582062970 0.156409580 0.084479860 0.333480210 0.156661970 0.833674420 0.582904220 0.155801980 0.584116190 0.082994390 0.155574200 0.584062720 0.832861600 0.155701980 0.333962820 0.082458820 0.155715160 0.834087040 0.832916850 0.155546300 0.583961780 0.582492690 0.155821470 0.584504960 0.332191130 0.155377650 0.333852730 0.583195680 0.155606640 0.834208210 0.332567780 0.155569310 0.333641840 0.832831100 0.155753450 0.083505080 0.083074810 0.155539770 0.083314340 0.833194900 0.155475190 0.833901650 0.082797860 0.155917850 0.419942470 0.415219640 0.233473060 0.419654270 0.163114680 0.234488830 0.167993580 0.414634030 0.236623180 0.668224460 0.165090800 0.235173770 0.167774200 0.667316560 0.234462380 0.917610920 0.915639500 0.234920290 0.915959780 0.666971590 0.234702510 0.667963060 0.915243250 0.234817350 0.167993550 0.163247780 0.234566330 0.915716990 0.415637640 0.234691410 0.917581480 0.165308930 0.234912690 0.668015110 0.415380590 0.234989620 0.418066050 0.914699130 0.234857760 0.417976790 0.665583610 0.235333580 0.167753500 0.915280720 0.234794230 0.667263460 0.665599990 0.234945360 0.475717800 0.351718890 0.330792770 0.396464100 0.511512800 0.317091910 0.250771970 0.431075550 0.323038540 0.085738460 0.510388900 0.320964540 0.387296420 0.439304340 0.334173670 0.168410420 0.421241560 0.313933770 0.529709530 0.468411730 0.404347010 0.282934360 0.598065530 0.430012490 0.402887090 0.468034190 0.416068440 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 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) 0.66663687 0.66675954 0.99947450 0.41671795 0.91667324 0.99946913 0.41672052 0.66675675 0.99948316 0.16668309 0.91673142 0.99939682 0.91665332 0.41666859 0.99948670 0.91658579 0.16664543 0.99938803 0.66670478 0.41668671 0.99940074 0.16664293 0.16669612 0.99948005 0.91660661 0.91688272 0.99941183 0.91661687 0.66683308 0.99949029 0.66669907 0.91674023 0.99940512 0.16666619 0.66681288 0.99949925 0.66686088 0.16664578 0.99939415 0.41679253 0.41669419 0.99949411 0.41680267 0.16665460 0.99948830 0.16668547 0.41672164 0.99942964 0.75011681 0.74982164 0.07830398 0.75012597 0.50008172 0.07828340 0.50010095 0.74995680 0.07843068 0.00052968 0.49968469 0.07860488 0.49994899 0.99998055 0.07828839 0.24972943 0.25038204 0.07855239 0.25017093 0.00003870 0.07825766 0.00047473 0.25035827 0.07844534 0.50003587 0.50012706 0.07826569 0.25015743 0.74999001 0.07828396 0.24981943 0.49976356 0.07850280 0.00034770 0.74939507 0.07836828 0.75030102 0.24981045 0.07828293 0.75011427 0.00010296 0.07828487 0.49950820 0.25021795 0.07834738 0.99999337 0.00013167 0.07825219 0.33267895 0.33312639 0.15618672 0.08424150 0.58206297 0.15640958 0.08447986 0.33348021 0.15666197 0.83367442 0.58290422 0.15580198 0.58411619 0.08299439 0.15557420 0.58406272 0.83286160 0.15570198 0.33396282 0.08245882 0.15571516 0.83408704 0.83291685 0.15554630 0.58396178 0.58249269 0.15582147 0.58450496 0.33219113 0.15537765 0.33385273 0.58319568 0.15560664 0.83420821 0.33256778 0.15556931 0.33364184 0.83283110 0.15575345 0.08350508 0.08307481 0.15553977 0.08331434 0.83319490 0.15547519 0.83390165 0.08279786 0.15591785 0.41994247 0.41521964 0.23347306 0.41965427 0.16311468 0.23448883 0.16799358 0.41463403 0.23662318 0.66822446 0.16509080 0.23517377 0.16777420 0.66731656 0.23446238 0.91761092 0.91563950 0.23492029 0.91595978 0.66697159 0.23470251 0.66796306 0.91524325 0.23481735 0.16799355 0.16324778 0.23456633 0.91571699 0.41563764 0.23469141 0.91758148 0.16530893 0.23491269 0.66801511 0.41538059 0.23498962 0.41806605 0.91469913 0.23485776 0.41797679 0.66558361 0.23533358 0.16775350 0.91528072 0.23479423 0.66726346 0.66559999 0.23494536 0.47571780 0.35171889 0.33079277 0.39646410 0.51151280 0.31709191 0.25077197 0.43107555 0.32303854 0.08573846 0.51038890 0.32096454 0.38729642 0.43930434 0.33417367 0.16841042 0.42124156 0.31393377 0.52970953 0.46841173 0.40434701 0.28293436 0.59806553 0.43001249 0.40288709 0.46803419 0.41606844 position of ions in cartesian coordinates (Angst): 11.08708448 6.40191643 29.03714297 9.70164251 8.80147208 29.03698696 8.31627143 6.40188964 29.03739456 6.92985354 8.80203069 29.03488618 12.47262518 4.00065890 29.03749741 11.08588559 1.60005227 29.03463081 9.70157116 4.00083288 29.03500006 2.77162511 1.60053897 29.03730421 15.24501933 8.80348341 29.03532225 13.85899540 6.40262252 29.03760171 12.47352954 8.80211528 29.03512731 5.54425524 6.40242857 29.03786202 8.31721243 1.60005563 29.03480861 6.93086050 4.00090470 29.03771269 5.54489096 1.60014032 29.03754389 4.15810071 4.00116827 29.03583968 12.47306882 7.19944026 2.27491933 11.08874962 4.80155316 2.27432143 9.70191724 7.20073800 2.27860027 2.77584960 4.79774106 2.28366120 11.08622663 9.60135030 2.27446641 4.15670553 2.40405243 2.28213624 2.77383461 0.00037158 2.27357362 1.39311184 2.40382421 2.27902618 8.31627703 4.80198850 2.27380692 6.93100253 7.20105687 2.27433770 5.54013734 4.79849834 2.28069553 4.15808902 7.19534453 2.27678740 9.70332411 2.39856429 2.27430778 8.31701265 0.00098857 2.27436414 6.92506815 2.40247692 2.27618021 11.08755639 0.00126423 2.27341471 5.53504773 3.19852538 4.53760063 4.16061406 5.58869917 4.54407525 2.78525063 3.20192259 4.55140779 12.47416532 5.59677646 4.52642300 6.93611303 0.79687371 4.51980545 11.09237160 7.99675151 4.52351776 4.15971873 0.79173142 4.52390067 13.86467251 7.99728199 4.51899488 9.70334496 5.59282514 4.52698923 8.32183295 3.18954544 4.51409519 6.93430792 5.59957493 4.52074791 11.09235586 3.19316186 4.51966338 8.31581127 7.99645866 4.52501309 1.38633353 0.79764587 4.51880517 5.54247202 7.99995170 4.51692897 9.70436999 0.79498672 4.52978931 6.95760948 3.98674676 6.78295507 5.55688299 1.56615164 6.81246563 4.16103103 3.98112400 6.87447364 8.32371035 1.58512543 6.83236479 5.55933176 6.40726467 6.81169720 15.24926229 8.79154658 6.82500058 13.85247814 6.40395243 6.81867355 12.47924484 8.78774197 6.82200993 2.76748359 1.56742961 6.81471719 12.45652916 3.99076020 6.81835107 11.08951589 1.58721982 6.82477979 9.70885825 3.98829212 6.82701479 9.70564538 8.78251759 6.82318394 8.32369633 6.39062569 6.83700766 6.93367918 8.78810174 6.82133824 11.08760351 6.39078296 6.82572893 7.22397175 3.37704195 9.61032718 7.23110346 4.91130910 9.21228418 5.16992951 4.13898786 9.38504811 3.77988908 4.90051793 9.32479341 6.72917832 4.21799690 9.70855048 4.20228101 4.04456645 9.12053260 8.46945359 4.49747258 11.74725512 6.45221132 5.74234834 12.49289917 7.06129300 4.49384762 12.08779091 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4217347E+04 (-0.2538273E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14401.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400013.23229049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83785506 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00174301 eigenvalues EBANDS = 2457.92909549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.34659919 eV energy without entropy = 4217.34485619 energy(sigma->0) = 4217.34601819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4322840E+04 (-0.3928251E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14401.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400013.23229049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83785506 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00245357 eigenvalues EBANDS = -1864.90660855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.49330142 eV energy without entropy = -105.49084785 energy(sigma->0) = -105.49248356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3215934E+03 (-0.3008235E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14401.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400013.23229049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83785506 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01394806 eigenvalues EBANDS = -2186.51642320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.08671445 eV energy without entropy = -427.10066250 energy(sigma->0) = -427.09136380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8520221E+01 (-0.8422136E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14401.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400013.23229049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83785506 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01514264 eigenvalues EBANDS = -2195.03783895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.60693561 eV energy without entropy = -435.62207825 energy(sigma->0) = -435.61198316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2827093E+00 (-0.2821008E+00) number of electron 674.0000014 magnetization 69.8816783 augmentation part 188.3693600 magnetization 53.6056490 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14401.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10021E+02 rms(broyden)= 0.10021E+02 rms(prec ) = 0.10096E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400013.23229049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83785506 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01514752 eigenvalues EBANDS = -2195.32055315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88964493 eV energy without entropy = -435.90479245 energy(sigma->0) = -435.89469410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4827894E+02 (-0.1088875E+02) number of electron 674.0000015 magnetization 66.9882315 augmentation part 199.4755971 magnetization 50.8737541 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.789441 electrons x Angstroem Tr[quadrupol] -14386.513684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018233 eV added-field ion interaction 11.943068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71980E+01 rms(broyden)= 0.71974E+01 rms(prec ) = 0.76608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.57701635 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399156.53520262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.97597661 PAW double counting = 52128.37471049 -50420.47532938 entropy T*S EENTRO = 0.02570929 eigenvalues EBANDS = -2930.85974657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61070697 eV energy without entropy = -387.63641626 energy(sigma->0) = -387.61927673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.3729014E+03 (-0.4013302E+02) number of electron 674.0000013 magnetization 65.3653608 augmentation part 182.5477316 magnetization 46.6101189 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.223481 electrons x Angstroem Tr[quadrupol] -14407.930843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.133118 eV added-field ion interaction -131.289210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14268E+02 rms(broyden)= 0.14267E+02 rms(prec ) = 0.19028E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.0963 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1221.22985304 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -400066.52959354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76355808 PAW double counting = 56224.94864450 -54551.43108031 entropy T*S EENTRO = 0.00018850 eigenvalues EBANDS = -2207.79980249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -760.51207334 eV energy without entropy = -760.51226184 energy(sigma->0) = -760.51213617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) : 0.2614707E+03 (-0.1153986E+02) number of electron 674.0000014 magnetization 62.6075744 augmentation part 196.2238520 magnetization 49.8955196 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.545733 electrons x Angstroem Tr[quadrupol] -14405.279539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189598 eV added-field ion interaction 68.895310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91199E+01 rms(broyden)= 0.91196E+01 rms(prec ) = 0.10428E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6448 1.4313 0.3439 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.35789274 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399761.32795858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.17879763 PAW double counting = 58237.45261417 -56588.88947070 entropy T*S EENTRO = 0.01526186 eigenvalues EBANDS = -2428.13470677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.04141077 eV energy without entropy = -499.05667264 energy(sigma->0) = -499.04649806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.9674162E+02 (-0.6886438E+01) number of electron 674.0000014 magnetization 60.3425066 augmentation part 201.3087159 magnetization 47.7202572 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.035470 electrons x Angstroem Tr[quadrupol] -14383.706255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.642435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51827E+01 rms(broyden)= 0.51826E+01 rms(prec ) = 0.66173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.7251 0.5943 0.3976 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29457873 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399133.01276876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53210921 PAW double counting = 60934.84397772 -59315.41886066 entropy T*S EENTRO = 0.00728804 eigenvalues EBANDS = -2866.85227012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.29978695 eV energy without entropy = -402.30707500 energy(sigma->0) = -402.30221630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.4352573E+01 (-0.4350540E+01) number of electron 674.0000015 magnetization 58.7164514 augmentation part 200.1720739 magnetization 43.7008227 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.098740 electrons x Angstroem Tr[quadrupol] -14404.551318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128862 eV added-field ion interaction -50.536449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46529E+01 rms(broyden)= 0.46523E+01 rms(prec ) = 0.65251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6875 1.8882 0.6704 0.3748 0.3748 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.98686958 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399654.29482275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.04905088 PAW double counting = 61400.27327437 -59773.92235202 entropy T*S EENTRO = -0.02682958 eigenvalues EBANDS = -2296.31856284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.94721349 eV energy without entropy = -397.92038391 energy(sigma->0) = -397.93827029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.7603515E+01 (-0.2422060E+01) number of electron 674.0000015 magnetization 56.9463898 augmentation part 199.5222823 magnetization 41.5715734 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.413298 electrons x Angstroem Tr[quadrupol] -14415.716668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004997 eV added-field ion interaction -13.651377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46394E+01 rms(broyden)= 0.46392E+01 rms(prec ) = 0.59773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 2.1809 0.7482 0.4021 0.4021 0.1323 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.99580666 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399897.33527476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28212637 PAW double counting = 61884.12127651 -60259.20121565 entropy T*S EENTRO = 0.00293543 eigenvalues EBANDS = -2083.51551207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.34369862 eV energy without entropy = -390.34663405 energy(sigma->0) = -390.34467710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9949 total energy-change (2. order) : 0.1485415E+02 (-0.7805439E+00) number of electron 674.0000015 magnetization 56.0301310 augmentation part 200.5160033 magnetization 40.3334857 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286246 electrons x Angstroem Tr[quadrupol] -14406.737448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002397 eV added-field ion interaction 11.162895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27754E+01 rms(broyden)= 0.27745E+01 rms(prec ) = 0.34591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6361 2.0655 0.6560 0.6560 0.3524 0.3524 0.1309 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.81267916 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399696.56829971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.66226651 PAW double counting = 62650.46593197 -61034.82736962 entropy T*S EENTRO = -0.00332213 eigenvalues EBANDS = -2283.33759660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.48955153 eV energy without entropy = -375.48622940 energy(sigma->0) = -375.48844416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.4538940E-01 (-0.2989217E+00) number of electron 674.0000015 magnetization 55.4018990 augmentation part 200.8601409 magnetization 39.3565130 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.444240 electrons x Angstroem Tr[quadrupol] -14402.756990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005774 eV added-field ion interaction 12.022479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23499E+01 rms(broyden)= 0.23499E+01 rms(prec ) = 0.30170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5894 2.0742 0.5207 0.5207 0.4512 0.4038 0.4038 0.1313 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.66888681 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399604.50735858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.87341803 PAW double counting = 62353.40533249 -60735.29252930 entropy T*S EENTRO = -0.00577329 eigenvalues EBANDS = -2377.89229718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.44416213 eV energy without entropy = -375.43838884 energy(sigma->0) = -375.44223770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.8486205E+00 (-0.1238900E+00) number of electron 674.0000015 magnetization 54.0723205 augmentation part 200.9027928 magnetization 38.0779841 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.435752 electrons x Angstroem Tr[quadrupol] -14400.448709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005555 eV added-field ion interaction 15.693170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15335E+01 rms(broyden)= 0.15335E+01 rms(prec ) = 0.18224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6135 2.1262 0.7373 0.7373 0.6121 0.3733 0.3733 0.1312 0.2290 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.33979579 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399551.75475837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08999528 PAW double counting = 62341.38790215 -60723.13163109 entropy T*S EENTRO = -0.01033749 eigenvalues EBANDS = -2431.82266677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59554162 eV energy without entropy = -374.58520413 energy(sigma->0) = -374.59209579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.3225461E+01 (-0.1244764E+00) number of electron 674.0000015 magnetization 52.0115448 augmentation part 201.0190971 magnetization 35.9258410 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.462345 electrons x Angstroem Tr[quadrupol] -14395.796593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006254 eV added-field ion interaction 16.650860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12276E+01 rms(broyden)= 0.12275E+01 rms(prec ) = 0.13702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6272 2.0862 0.9028 0.9028 0.5527 0.5527 0.3569 0.3569 0.1312 0.2242 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.29678764 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399464.24262468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98678539 PAW double counting = 62440.46702452 -60823.34742222 entropy T*S EENTRO = -0.00406917 eigenvalues EBANDS = -2519.28364259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.82100225 eV energy without entropy = -377.81693307 energy(sigma->0) = -377.81964586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.5887935E+01 (-0.1375163E+00) number of electron 674.0000015 magnetization 49.7242895 augmentation part 200.9036445 magnetization 34.5635212 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.554809 electrons x Angstroem Tr[quadrupol] -14394.753379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009005 eV added-field ion interaction 34.879000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14869E+01 rms(broyden)= 0.14869E+01 rms(prec ) = 0.18242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 1.7873 1.1078 1.1078 0.6972 0.6972 0.3507 0.3507 0.3388 0.1312 0.2341 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.52217528 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399443.85874213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.94675379 PAW double counting = 62383.06415834 -60764.55745549 entropy T*S EENTRO = -0.02314068 eigenvalues EBANDS = -2562.10884487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70893688 eV energy without entropy = -383.68579620 energy(sigma->0) = -383.70122332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) :-0.3249096E+01 (-0.1380013E+00) number of electron 674.0000015 magnetization 47.6313481 augmentation part 200.5633975 magnetization 32.2633499 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.594665 electrons x Angstroem Tr[quadrupol] -14395.126850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010346 eV added-field ion interaction 26.739047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10255E+01 rms(broyden)= 0.10255E+01 rms(prec ) = 0.12321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6573 1.7541 1.7541 0.9322 0.6895 0.6895 0.5845 0.3486 0.3486 0.1312 0.2465 0.2193 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.38088252 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399478.79004286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90925754 PAW double counting = 62229.88091634 -60608.44613557 entropy T*S EENTRO = -0.00630365 eigenvalues EBANDS = -2523.19276562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95803242 eV energy without entropy = -386.95172877 energy(sigma->0) = -386.95593121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.3496732E+01 (-0.7900788E-01) number of electron 674.0000015 magnetization 44.8575342 augmentation part 200.4081404 magnetization 30.1525221 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.662265 electrons x Angstroem Tr[quadrupol] -14395.176475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012831 eV added-field ion interaction 21.874816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74749E+00 rms(broyden)= 0.74747E+00 rms(prec ) = 0.84904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.9261 1.9261 0.9630 0.6728 0.6728 0.6717 0.3587 0.3587 0.3677 0.1312 0.2377 0.2231 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.51416562 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399493.40800869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.26752698 PAW double counting = 62227.68116416 -60605.65709784 entropy T*S EENTRO = -0.00749653 eigenvalues EBANDS = -2505.15117720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.45476463 eV energy without entropy = -390.44726810 energy(sigma->0) = -390.45226579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.3908509E+01 (-0.7843813E-01) number of electron 674.0000015 magnetization 41.5250636 augmentation part 200.4222365 magnetization 27.6459295 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.751396 electrons x Angstroem Tr[quadrupol] -14394.415934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016518 eV added-field ion interaction 22.576969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67299E+00 rms(broyden)= 0.67298E+00 rms(prec ) = 0.76362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 2.1070 2.1070 0.9072 0.9072 0.7186 0.7186 0.6110 0.3562 0.3562 0.1312 0.3211 0.2394 0.2220 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.21263273 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399478.12670173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50508684 PAW double counting = 62276.74922226 -60655.34046575 entropy T*S EENTRO = -0.01255130 eigenvalues EBANDS = -2521.65665571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.36327378 eV energy without entropy = -394.35072249 energy(sigma->0) = -394.35909002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.3343502E+01 (-0.9999702E-01) number of electron 674.0000015 magnetization 37.9943350 augmentation part 200.4778969 magnetization 25.3327257 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.795873 electrons x Angstroem Tr[quadrupol] -14394.473193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018531 eV added-field ion interaction 38.160941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71504E+00 rms(broyden)= 0.71503E+00 rms(prec ) = 0.82245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 2.2561 2.2561 1.0853 1.0853 0.7186 0.7186 0.5217 0.4615 0.3534 0.3534 0.1312 0.3112 0.2347 0.2207 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.79459085 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399461.50513207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.31766817 PAW double counting = 62278.44979154 -60657.45071150 entropy T*S EENTRO = -0.01508148 eigenvalues EBANDS = -2554.60406022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.70677584 eV energy without entropy = -397.69169436 energy(sigma->0) = -397.70174868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.2942770E+01 (-0.1114307E+00) number of electron 674.0000015 magnetization 35.0871376 augmentation part 200.4328785 magnetization 23.7817871 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.787903 electrons x Angstroem Tr[quadrupol] -14394.845768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018162 eV added-field ion interaction 40.129595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67993E+00 rms(broyden)= 0.67992E+00 rms(prec ) = 0.77447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 2.7937 2.1994 1.2457 1.2457 0.6922 0.6922 0.5910 0.5910 0.3540 0.3540 0.1312 0.3463 0.1882 0.2213 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.76361424 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399463.68089794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.36834780 PAW double counting = 62239.11824246 -60618.01607888 entropy T*S EENTRO = -0.01507174 eigenvalues EBANDS = -2555.49386059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.64954576 eV energy without entropy = -400.63447403 energy(sigma->0) = -400.64452185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.2534095E+01 (-0.7370426E-01) number of electron 674.0000015 magnetization 29.6825499 augmentation part 200.3305206 magnetization 19.4210252 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.731429 electrons x Angstroem Tr[quadrupol] -14395.326569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015651 eV added-field ion interaction 35.070911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63857E+00 rms(broyden)= 0.63857E+00 rms(prec ) = 0.73412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 4.0651 2.2411 1.3935 1.3935 0.6888 0.6888 0.6734 0.6734 0.3548 0.3548 0.4164 0.1312 0.2948 0.2395 0.2211 0.1880 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.70744048 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399475.52072181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.53827779 PAW double counting = 62181.11874433 -60559.65315172 entropy T*S EENTRO = -0.01532699 eigenvalues EBANDS = -2539.66506190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18364094 eV energy without entropy = -403.16831395 energy(sigma->0) = -403.17853194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12765 total energy-change (2. order) :-0.4181217E+01 (-0.1842356E+00) number of electron 674.0000015 magnetization 26.3537107 augmentation part 200.1140975 magnetization 18.3617385 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.555634 electrons x Angstroem Tr[quadrupol] -14396.595675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009032 eV added-field ion interaction 21.668396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68408E+00 rms(broyden)= 0.68407E+00 rms(prec ) = 0.82082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 4.6981 2.3375 1.4270 1.4270 0.6925 0.6925 0.6821 0.6821 0.4981 0.3547 0.3547 0.1312 0.2998 0.2998 0.2321 0.2218 0.1878 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.31154462 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399506.71764591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.43791790 PAW double counting = 62059.43405019 -60437.25843092 entropy T*S EENTRO = -0.02573636 eigenvalues EBANDS = -2496.85271644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.36485804 eV energy without entropy = -407.33912168 energy(sigma->0) = -407.35627925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) :-0.1887929E+01 (-0.6200511E-01) number of electron 674.0000015 magnetization 25.1687773 augmentation part 200.0185327 magnetization 18.7959319 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.399927 electrons x Angstroem Tr[quadrupol] -14397.994194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004679 eV added-field ion interaction 14.402951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71303E+00 rms(broyden)= 0.71302E+00 rms(prec ) = 0.86409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 4.6636 2.3224 1.4229 1.4229 0.6923 0.6923 0.6833 0.6833 0.5003 0.3547 0.3547 0.1312 0.3025 0.3025 0.2331 0.2217 0.1884 0.1884 0.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05045246 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399530.66887417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98734880 PAW double counting = 61980.30360667 -60357.82764911 entropy T*S EENTRO = -0.02253318 eigenvalues EBANDS = -2466.38129742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25278708 eV energy without entropy = -409.23025389 energy(sigma->0) = -409.24527602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.3175566E+00 (-0.9048752E-02) number of electron 674.0000015 magnetization 24.7772077 augmentation part 199.9955101 magnetization 18.9395467 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.337046 electrons x Angstroem Tr[quadrupol] -14398.622775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003323 eV added-field ion interaction 11.132733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68775E+00 rms(broyden)= 0.68775E+00 rms(prec ) = 0.83209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 4.6422 2.3155 1.4200 1.4200 0.6937 0.6937 0.6867 0.6867 0.3367 0.5142 0.3547 0.3547 0.3072 0.3072 0.1312 0.2325 0.2219 0.1884 0.1884 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78159027 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399540.61156842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74832566 PAW double counting = 61950.57073189 -60327.99643903 entropy T*S EENTRO = -0.02048397 eigenvalues EBANDS = -2453.34865894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57034366 eV energy without entropy = -409.54985969 energy(sigma->0) = -409.56351567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.1172488E+00 (-0.2027378E-02) number of electron 674.0000015 magnetization 24.7655825 augmentation part 199.9885429 magnetization 19.1233748 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.352058 electrons x Angstroem Tr[quadrupol] -14399.676749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003626 eV added-field ion interaction 27.384780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66043E+00 rms(broyden)= 0.66043E+00 rms(prec ) = 0.78720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7852 4.6400 2.3116 1.4190 1.4190 0.6990 0.6955 0.6955 0.6853 0.6853 0.5218 0.3546 0.3546 0.3031 0.3031 0.1312 0.2204 0.2204 0.2323 0.2218 0.1881 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.03333445 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399544.09333050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61995031 PAW double counting = 61942.69185595 -60320.10668470 entropy T*S EENTRO = -0.02085500 eigenvalues EBANDS = -2466.11802188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68759250 eV energy without entropy = -409.66673749 energy(sigma->0) = -409.68064083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.8315671E-01 (-0.3640392E-03) number of electron 674.0000015 magnetization 24.7580894 augmentation part 199.9861159 magnetization 19.1222923 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.376527 electrons x Angstroem Tr[quadrupol] -14400.134724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004148 eV added-field ion interaction 37.152059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64421E+00 rms(broyden)= 0.64421E+00 rms(prec ) = 0.76116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 4.6752 2.3114 1.4261 1.4261 0.6794 0.6950 0.6950 0.6769 0.6769 0.5231 0.3545 0.3545 0.3011 0.3011 0.1312 0.2275 0.2275 0.2324 0.2220 0.1882 0.1882 0.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.80009251 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399544.16334504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51821036 PAW double counting = 61942.45669945 -60319.87243866 entropy T*S EENTRO = -0.02156637 eigenvalues EBANDS = -2475.79456033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77074921 eV energy without entropy = -409.74918284 energy(sigma->0) = -409.76356042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.7465313E-01 (-0.9745572E-04) number of electron 674.0000015 magnetization 23.8009784 augmentation part 199.9833371 magnetization 18.1688286 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.395684 electrons x Angstroem Tr[quadrupol] -14400.302150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004580 eV added-field ion interaction 42.584006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62282E+00 rms(broyden)= 0.62282E+00 rms(prec ) = 0.72625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7586 4.8969 2.3298 1.4218 1.4218 0.5723 0.5723 0.6976 0.6976 0.6680 0.6680 0.5601 0.3538 0.3538 0.3005 0.3005 0.2606 0.2606 0.1312 0.2266 0.2266 0.1883 0.1883 0.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.23160654 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399544.83630825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42217361 PAW double counting = 61942.80449781 -60320.22008104 entropy T*S EENTRO = -0.02254991 eigenvalues EBANDS = -2480.53089997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84540233 eV energy without entropy = -409.82285243 energy(sigma->0) = -409.83788570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16378 total energy-change (2. order) :-0.7107931E+00 (-0.5159169E-02) number of electron 674.0000015 magnetization 23.5792965 augmentation part 200.0228939 magnetization 18.3949365 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.298754 electrons x Angstroem Tr[quadrupol] -14399.732662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction 33.934979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91695E+00 rms(broyden)= 0.91695E+00 rms(prec ) = 0.11732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7736 4.9680 2.3555 1.4248 1.4248 0.9151 0.9151 0.6979 0.6979 0.6783 0.6783 0.5606 0.3545 0.3545 0.2892 0.2892 0.3145 0.3145 0.1312 0.2347 0.2241 0.2241 0.1884 0.1884 0.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.58454916 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399537.80670456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08247390 PAW double counting = 61919.39490244 -60296.78172065 entropy T*S EENTRO = -0.00907283 eigenvalues EBANDS = -2479.32678173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55619539 eV energy without entropy = -410.54712256 energy(sigma->0) = -410.55317112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13391 total energy-change (2. order) : 0.1033071E+01 (-0.7368984E-03) number of electron 674.0000015 magnetization 23.4688739 augmentation part 200.0289331 magnetization 18.3702197 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.270799 electrons x Angstroem Tr[quadrupol] -14399.592750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002145 eV added-field ion interaction 31.567604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10059E+01 rms(broyden)= 0.10059E+01 rms(prec ) = 0.13091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 5.0249 2.4215 1.4421 1.4421 1.2934 1.2934 0.6989 0.6989 0.7127 0.7127 0.5610 0.3235 0.3235 0.3549 0.3549 0.3259 0.3259 0.1312 0.2679 0.2679 0.2260 0.2260 0.1882 0.1882 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.21763918 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399536.14263433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26355892 PAW double counting = 61912.82816319 -60290.19224897 entropy T*S EENTRO = -0.00668596 eigenvalues EBANDS = -2478.79707509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52312420 eV energy without entropy = -409.51643823 energy(sigma->0) = -409.52089554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12030 total energy-change (2. order) : 0.3737920E+00 (-0.3817638E-03) number of electron 674.0000015 magnetization 23.5860602 augmentation part 200.0303562 magnetization 18.5294768 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.240186 electrons x Angstroem Tr[quadrupol] -14399.427490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction 27.999016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10848E+01 rms(broyden)= 0.10848E+01 rms(prec ) = 0.14287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8017 5.0586 2.4567 1.4882 1.4882 1.4618 1.4618 0.6995 0.6995 0.7341 0.7341 0.5778 0.3656 0.3656 0.3552 0.3552 0.3495 0.3495 0.2763 0.2763 0.1312 0.2261 0.2261 0.1902 0.1902 0.1860 0.1411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.64950974 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399535.67261023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.78240658 PAW double counting = 61907.52183130 -60284.84660015 entropy T*S EENTRO = -0.00454116 eigenvalues EBANDS = -2475.88548717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14933222 eV energy without entropy = -409.14479106 energy(sigma->0) = -409.14781850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) : 0.2504493E+00 (-0.6113261E-03) number of electron 674.0000015 magnetization 23.6237474 augmentation part 200.0218557 magnetization 18.5473438 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.155091 electrons x Angstroem Tr[quadrupol] -14399.048689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000704 eV added-field ion interaction 11.601025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11518E+01 rms(broyden)= 0.11518E+01 rms(prec ) = 0.15326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7822 5.0241 2.4664 1.5539 1.5539 1.4665 1.4665 0.6998 0.6998 0.7321 0.7321 0.5776 0.3818 0.3818 0.3553 0.3553 0.3373 0.3373 0.2871 0.2871 0.1312 0.2265 0.2265 0.2042 0.1882 0.1879 0.1386 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.25250262 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399538.53348716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.17661898 PAW double counting = 61906.60941995 -60283.88013871 entropy T*S EENTRO = -0.00318289 eigenvalues EBANDS = -2456.82677455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89888287 eV energy without entropy = -408.89569998 energy(sigma->0) = -408.89782191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) : 0.3698217E+00 (-0.4425851E-04) number of electron 674.0000015 magnetization 23.6846379 augmentation part 200.0200426 magnetization 18.6025241 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.148411 electrons x Angstroem Tr[quadrupol] -14398.795689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction 8.887323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11385E+01 rms(broyden)= 0.11385E+01 rms(prec ) = 0.15132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7617 5.1012 2.4494 1.4597 1.4597 1.3018 1.3018 0.5703 0.6993 0.6993 0.7328 0.7328 0.5775 0.3773 0.3773 0.3557 0.3557 0.3526 0.3526 0.2920 0.2920 0.1312 0.2290 0.2290 0.2231 0.1882 0.1882 0.1540 0.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53885998 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399539.46583970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.51795300 PAW double counting = 61907.19945125 -60284.46583114 entropy T*S EENTRO = -0.00356161 eigenvalues EBANDS = -2453.15625186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52906119 eV energy without entropy = -408.52549959 energy(sigma->0) = -408.52787399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14467 total energy-change (2. order) : 0.1023861E+00 (-0.1194002E-02) number of electron 674.0000015 magnetization 23.7816929 augmentation part 200.0164371 magnetization 18.6014121 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.172895 electrons x Angstroem Tr[quadrupol] -14398.776440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction 8.805926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11025E+01 rms(broyden)= 0.11025E+01 rms(prec ) = 0.14598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 5.1270 2.4518 1.4614 1.4614 1.2277 1.2277 1.0707 0.6994 0.6994 0.7315 0.7315 0.5761 0.3869 0.3869 0.3559 0.3559 0.3460 0.3460 0.2961 0.2961 0.1312 0.2271 0.2271 0.2093 0.1891 0.1872 0.1741 0.1741 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.45723249 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399537.45490584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60859338 PAW double counting = 61911.00833199 -60288.30655452 entropy T*S EENTRO = -0.00422760 eigenvalues EBANDS = -2455.04130385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.42667508 eV energy without entropy = -408.42244747 energy(sigma->0) = -408.42526588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13587 total energy-change (2. order) :-0.8623396E-02 (-0.4458203E-03) number of electron 674.0000015 magnetization 23.9233752 augmentation part 200.0060114 magnetization 18.6879570 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.193732 electrons x Angstroem Tr[quadrupol] -14398.628530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction 8.133089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10150E+01 rms(broyden)= 0.10150E+01 rms(prec ) = 0.13291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 5.4304 2.7565 2.4642 1.4764 1.4764 1.3626 1.3626 0.6996 0.6996 0.7279 0.7279 0.5828 0.4093 0.4093 0.4238 0.4238 0.3552 0.3552 0.3626 0.3626 0.2781 0.2781 0.1312 0.2353 0.2260 0.2260 0.1882 0.1882 0.1607 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.78417150 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399539.66186799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.45935297 PAW double counting = 61913.48382101 -60290.78106806 entropy T*S EENTRO = -0.00618304 eigenvalues EBANDS = -2452.01968374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43529847 eV energy without entropy = -408.42911543 energy(sigma->0) = -408.43323746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17450 total energy-change (2. order) : 0.1412803E+00 (-0.5700102E-02) number of electron 674.0000015 magnetization 24.5449344 augmentation part 199.9731575 magnetization 19.1395635 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.274436 electrons x Angstroem Tr[quadrupol] -14398.930880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002203 eV added-field ion interaction 9.883540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76601E+00 rms(broyden)= 0.76600E+00 rms(prec ) = 0.94044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 6.0032 4.6168 2.4503 1.4923 1.4923 1.4950 1.4950 0.7008 0.7008 0.7270 0.7270 0.5438 0.5438 0.5843 0.4003 0.4003 0.3555 0.3555 0.3867 0.3867 0.2815 0.2815 0.1312 0.2390 0.2255 0.2255 0.1881 0.1881 0.1873 0.1606 0.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53351735 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399547.34655618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27480982 PAW double counting = 61914.33324022 -60291.60080959 entropy T*S EENTRO = -0.01441671 eigenvalues EBANDS = -2445.77996195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29401816 eV energy without entropy = -408.27960145 energy(sigma->0) = -408.28921259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.4220283E+00 (-0.2219818E-01) number of electron 674.0000015 magnetization 25.4027591 augmentation part 199.9262925 magnetization 19.5763950 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.432710 electrons x Angstroem Tr[quadrupol] -14399.343926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005478 eV added-field ion interaction 14.292566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57578E+00 rms(broyden)= 0.57575E+00 rms(prec ) = 0.58433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 6.0309 4.9776 2.4488 1.5052 1.5052 1.4970 1.4970 0.7010 0.7010 0.7278 0.7278 0.5557 0.5557 0.5813 0.3998 0.3998 0.3555 0.3555 0.3861 0.3861 0.2826 0.2826 0.1312 0.2382 0.2253 0.2253 0.1880 0.1880 0.1904 0.1606 0.1422 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.93926902 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399558.47536499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74962318 PAW double counting = 61926.23640222 -60303.49237806 entropy T*S EENTRO = -0.02720800 eigenvalues EBANDS = -2438.95254866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71604642 eV energy without entropy = -408.68883842 energy(sigma->0) = -408.70697709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17451 total energy-change (2. order) :-0.1693876E+01 (-0.6621815E-02) number of electron 674.0000015 magnetization 18.6975805 augmentation part 199.9064707 magnetization 12.5325558 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.535001 electrons x Angstroem Tr[quadrupol] -14399.391487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008374 eV added-field ion interaction 17.671267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66925E+00 rms(broyden)= 0.66924E+00 rms(prec ) = 0.74355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 6.9400 2.2078 2.2078 2.3599 1.5676 1.5676 1.4395 1.4395 0.6981 0.6981 0.7051 0.7051 0.5782 0.5782 0.6028 0.3976 0.3976 0.3556 0.3556 0.4042 0.4042 0.2961 0.2961 0.1312 0.2445 0.2445 0.2261 0.2261 0.1882 0.1882 0.1423 0.1651 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.31507416 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399562.67763035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20661631 PAW double counting = 61946.48468374 -60323.76347900 entropy T*S EENTRO = -0.03148413 eigenvalues EBANDS = -2438.24986176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40992216 eV energy without entropy = -410.37843803 energy(sigma->0) = -410.39942745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3615509E+01 (-0.1526651E+00) number of electron 674.0000015 magnetization 12.8438947 augmentation part 200.0885410 magnetization 8.3428512 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.098957 electrons x Angstroem Tr[quadrupol] -14399.565949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -2.087571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15521E+01 rms(broyden)= 0.15521E+01 rms(prec ) = 0.21059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 9.2935 2.6032 2.6032 2.1267 1.6236 1.6236 1.3648 1.3648 0.7052 0.7052 0.7310 0.7310 0.7382 0.7382 0.5661 0.3963 0.3963 0.4228 0.4228 0.3557 0.3557 0.3659 0.1312 0.2987 0.2681 0.2681 0.2349 0.2264 0.2264 0.1882 0.1882 0.1423 0.1650 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56432360 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399543.71387765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32445758 PAW double counting = 61796.03555706 -60173.12638327 entropy T*S EENTRO = -0.00023290 eigenvalues EBANDS = -2439.41543449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02543119 eV energy without entropy = -414.02519829 energy(sigma->0) = -414.02535356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.9609974E+00 (-0.5385410E-01) number of electron 674.0000015 magnetization 9.6738126 augmentation part 200.1355197 magnetization 6.8391770 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.347204 electrons x Angstroem Tr[quadrupol] -14402.681568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003527 eV added-field ion interaction -7.324544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15188E+01 rms(broyden)= 0.15188E+01 rms(prec ) = 0.20706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 12.7433 2.6939 2.6939 2.0058 1.6678 1.6678 1.3654 1.3654 0.8108 0.8108 0.7006 0.7006 0.7440 0.7440 0.6075 0.3961 0.3961 0.4578 0.4578 0.3556 0.3556 0.3941 0.3272 0.1312 0.2843 0.2635 0.2384 0.2384 0.2260 0.2260 0.1882 0.1882 0.1423 0.1602 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32410973 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399576.46732903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27570250 PAW double counting = 61758.15317646 -60135.59236748 entropy T*S EENTRO = -0.00895477 eigenvalues EBANDS = -2401.05493004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06443376 eV energy without entropy = -413.05547899 energy(sigma->0) = -413.06144884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3311463E+00 (-0.4346922E-01) number of electron 674.0000015 magnetization 5.7789862 augmentation part 200.0003219 magnetization 4.2400421 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.353276 electrons x Angstroem Tr[quadrupol] -14406.578226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003651 eV added-field ion interaction -7.452626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60532E+00 rms(broyden)= 0.60528E+00 rms(prec ) = 0.72790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 16.2808 2.6037 2.6037 2.0323 1.7947 1.7947 1.3227 1.3227 0.8474 0.8474 0.6991 0.6991 0.6877 0.6877 0.6133 0.3960 0.3960 0.4621 0.4621 0.3556 0.3556 0.3716 0.3716 0.3340 0.2894 0.1312 0.2595 0.2420 0.2255 0.2255 0.2236 0.1882 0.1882 0.1423 0.1602 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.19590380 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399633.23119792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07604719 PAW double counting = 61783.15819861 -60160.85740352 entropy T*S EENTRO = 0.01800463 eigenvalues EBANDS = -2342.39899916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73328751 eV energy without entropy = -412.75129214 energy(sigma->0) = -412.73928905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17850 total energy-change (2. order) :-0.1800977E+01 (-0.1315366E-01) number of electron 674.0000015 magnetization 4.7776242 augmentation part 200.0402064 magnetization 3.7824086 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.596604 electrons x Angstroem Tr[quadrupol] -14408.695573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010413 eV added-field ion interaction -12.585826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62889E+00 rms(broyden)= 0.62888E+00 rms(prec ) = 0.81443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 17.3462 2.6027 2.6027 2.0282 1.8221 1.8221 1.3331 1.3331 0.8094 0.8094 0.6964 0.6964 0.7561 0.5824 0.5824 0.5523 0.5523 0.3961 0.3961 0.4323 0.4323 0.3556 0.3556 0.3641 0.1312 0.2911 0.2713 0.2551 0.2313 0.2313 0.2230 0.2195 0.1882 0.1882 0.1423 0.1602 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05594184 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399653.59055938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25315574 PAW double counting = 61724.79801711 -60102.41666451 entropy T*S EENTRO = 0.01272485 eigenvalues EBANDS = -2316.95303870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53426418 eV energy without entropy = -414.54698903 energy(sigma->0) = -414.53850580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16816 total energy-change (2. order) :-0.1271677E+00 (-0.2780979E-02) number of electron 674.0000015 magnetization 4.9529004 augmentation part 200.0588914 magnetization 4.1214358 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.668071 electrons x Angstroem Tr[quadrupol] -14409.074065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013057 eV added-field ion interaction -14.093483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66040E+00 rms(broyden)= 0.66040E+00 rms(prec ) = 0.88348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 17.8618 2.7102 2.7102 1.9168 1.8485 1.8485 1.4286 1.4286 0.8884 0.7897 0.7897 0.8074 0.8074 0.7134 0.7134 0.3962 0.3962 0.4919 0.4919 0.4790 0.4790 0.3556 0.3556 0.3828 0.3010 0.2854 0.1312 0.2567 0.2353 0.2353 0.2246 0.2246 0.1882 0.1882 0.1423 0.1602 0.1669 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.54564051 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399655.34763769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14013701 PAW double counting = 61715.91727243 -60093.58249433 entropy T*S EENTRO = 0.00980355 eigenvalues EBANDS = -2313.65031220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66143184 eV energy without entropy = -414.67123539 energy(sigma->0) = -414.66469969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17584 total energy-change (2. order) :-0.3285323E-01 (-0.4993154E-02) number of electron 674.0000015 magnetization 5.2813769 augmentation part 200.0489121 magnetization 4.4306643 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.608605 electrons x Angstroem Tr[quadrupol] -14409.051432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010836 eV added-field ion interaction -12.839000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44911E+00 rms(broyden)= 0.44911E+00 rms(prec ) = 0.59068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 18.7149 2.8141 2.8141 1.9503 1.9503 1.7169 1.4899 1.4899 1.0074 1.0074 0.8970 0.8970 0.7055 0.7055 0.6111 0.3962 0.3962 0.5558 0.5558 0.4869 0.4869 0.3556 0.3556 0.4160 0.3604 0.3042 0.2843 0.1312 0.2609 0.2356 0.2301 0.2243 0.2243 0.1882 0.1882 0.1423 0.1602 0.1662 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.80234516 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399652.59151258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89244698 PAW double counting = 61765.94931579 -60144.00753037 entropy T*S EENTRO = 0.00886875 eigenvalues EBANDS = -2317.05437768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69428506 eV energy without entropy = -414.70315382 energy(sigma->0) = -414.69724132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17750 total energy-change (2. order) :-0.6213096E+00 (-0.6006065E-02) number of electron 674.0000015 magnetization 3.7705911 augmentation part 200.0202662 magnetization 2.8482403 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.528788 electrons x Angstroem Tr[quadrupol] -14409.086554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008180 eV added-field ion interaction -11.155193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26357E+00 rms(broyden)= 0.26356E+00 rms(prec ) = 0.30311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 20.2253 2.7532 2.7532 2.1046 2.1046 1.6706 1.4180 1.4180 1.1259 1.1259 0.9488 0.9488 0.7027 0.7027 0.6225 0.6225 0.3962 0.3962 0.5549 0.4720 0.4720 0.3556 0.3556 0.4048 0.4048 0.3363 0.2967 0.1312 0.2732 0.2627 0.2361 0.2292 0.2242 0.2242 0.1882 0.1882 0.1423 0.1602 0.1661 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48880738 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399647.39680216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14707320 PAW double counting = 61816.94143668 -60195.27711928 entropy T*S EENTRO = 0.00857305 eigenvalues EBANDS = -2323.53372243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31559468 eV energy without entropy = -415.32416773 energy(sigma->0) = -415.31845236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16333 total energy-change (2. order) :-0.1044293E+01 (-0.2396230E-02) number of electron 674.0000015 magnetization 2.2700895 augmentation part 200.0562222 magnetization 1.5938133 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.618717 electrons x Angstroem Tr[quadrupol] -14408.652123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011199 eV added-field ion interaction -33.358616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32208E+00 rms(broyden)= 0.32208E+00 rms(prec ) = 0.43634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 22.2189 2.7155 2.7155 2.2224 2.2224 1.6260 1.4508 1.4508 1.3933 1.3933 0.8472 0.8472 0.7030 0.7030 0.7452 0.7452 0.6508 0.3962 0.3962 0.4895 0.4895 0.4423 0.4423 0.3556 0.3556 0.3671 0.1312 0.3072 0.2803 0.2803 0.2615 0.2370 0.2276 0.2244 0.2244 0.1882 0.1882 0.1423 0.1602 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.28236580 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399640.98017430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01807449 PAW double counting = 61802.19791842 -60180.56734922 entropy T*S EENTRO = 0.00641879 eigenvalues EBANDS = -2307.62330047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35988761 eV energy without entropy = -416.36630640 energy(sigma->0) = -416.36202721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16342 total energy-change (2. order) :-0.7095032E-01 (-0.2386530E-02) number of electron 674.0000015 magnetization 2.4327187 augmentation part 200.1182259 magnetization 2.0412003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.643734 electrons x Angstroem Tr[quadrupol] -14408.884627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012123 eV added-field ion interaction -23.183410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34748E+00 rms(broyden)= 0.34748E+00 rms(prec ) = 0.48815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 22.3060 2.7169 2.7169 2.2827 2.2827 1.6088 1.6088 1.6115 1.3895 1.3895 0.8074 0.8074 0.7039 0.7039 0.7545 0.7545 0.7027 0.3962 0.3962 0.5093 0.5093 0.4257 0.4257 0.3556 0.3556 0.3771 0.3771 0.3110 0.1312 0.2895 0.2611 0.2611 0.2367 0.2290 0.2240 0.2240 0.1882 0.1882 0.1423 0.1602 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.45664741 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399620.72401871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79132284 PAW double counting = 61799.71687469 -60178.30968308 entropy T*S EENTRO = 0.00396431 eigenvalues EBANDS = -2337.67210427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43083793 eV energy without entropy = -416.43480224 energy(sigma->0) = -416.43215937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16335 total energy-change (2. order) : 0.3310472E-01 (-0.2111592E-02) number of electron 674.0000015 magnetization 2.2176341 augmentation part 200.1216857 magnetization 1.7835738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.532260 electrons x Angstroem Tr[quadrupol] -14408.488319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008288 eV added-field ion interaction -14.404572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19027E+00 rms(broyden)= 0.19026E+00 rms(prec ) = 0.25424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 22.4390 2.6867 2.6867 2.5338 2.5338 1.7787 1.6373 1.6373 1.3992 1.3992 0.8185 0.8185 0.7051 0.7051 0.7788 0.7788 0.6268 0.6268 0.6089 0.3962 0.3962 0.4716 0.4716 0.3556 0.3556 0.3865 0.3865 0.3514 0.2982 0.1312 0.2795 0.2585 0.2585 0.2380 0.2273 0.2244 0.2244 0.1882 0.1882 0.1423 0.1602 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.23932065 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399603.31702746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68731689 PAW double counting = 61827.36894876 -60206.14883431 entropy T*S EENTRO = 0.00460503 eigenvalues EBANDS = -2363.53822165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39773321 eV energy without entropy = -416.40233825 energy(sigma->0) = -416.39926822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15980 total energy-change (2. order) :-0.5788100E+00 (-0.1519489E-02) number of electron 674.0000015 magnetization 1.7093344 augmentation part 200.1265061 magnetization 1.3272689 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.432293 electrons x Angstroem Tr[quadrupol] -14407.270367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005467 eV added-field ion interaction -18.148200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10485E+00 rms(broyden)= 0.10484E+00 rms(prec ) = 0.12282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 22.7236 2.6792 2.6792 2.5946 2.5946 2.0526 1.6466 1.6466 1.4085 1.4085 0.8256 0.8256 0.8554 0.8554 0.7051 0.7051 0.6388 0.6388 0.6133 0.3962 0.3962 0.4721 0.4721 0.3556 0.3556 0.4015 0.4015 0.3556 0.3556 0.1312 0.2906 0.2906 0.2555 0.2555 0.2380 0.2278 0.2243 0.2243 0.1882 0.1882 0.1423 0.1602 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49851369 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399579.47501528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01032286 PAW double counting = 61843.87254785 -60222.72393026 entropy T*S EENTRO = 0.00393379 eigenvalues EBANDS = -2383.46907477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97654323 eV energy without entropy = -416.98047703 energy(sigma->0) = -416.97785450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14680 total energy-change (2. order) :-0.3895626E+00 (-0.7130648E-03) number of electron 674.0000015 magnetization 1.1886426 augmentation part 200.1402939 magnetization 0.9129881 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.377861 electrons x Angstroem Tr[quadrupol] -14406.527935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004177 eV added-field ion interaction -18.117861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76640E-01 rms(broyden)= 0.76637E-01 rms(prec ) = 0.84561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 22.9088 2.9192 2.9192 3.2636 1.3682 1.3682 1.5335 1.5335 1.4539 0.9393 0.9393 0.7448 0.7448 0.6137 0.6137 0.6058 0.5347 0.5347 0.1743 0.1743 0.4386 0.4386 0.4131 0.3601 0.3462 0.1978 0.1978 0.3065 0.1613 0.1656 0.1656 0.1883 0.1934 0.2879 0.2746 0.2294 0.2352 0.2442 0.2442 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53014277 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399560.16616049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54567466 PAW double counting = 61847.85875386 -60226.75357845 entropy T*S EENTRO = 0.00334860 eigenvalues EBANDS = -2402.69044563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36610580 eV energy without entropy = -417.36945440 energy(sigma->0) = -417.36722200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16061 total energy-change (2. order) :-0.1076549E+00 (-0.2026627E-02) number of electron 674.0000015 magnetization 0.8119776 augmentation part 200.1709887 magnetization 0.6362509 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.261413 electrons x Angstroem Tr[quadrupol] -14405.099029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001999 eV added-field ion interaction -11.754402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51494E-01 rms(broyden)= 0.51483E-01 rms(prec ) = 0.56301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 23.3512 3.3142 2.9022 2.9022 1.8098 1.6691 1.6691 1.3524 1.3524 0.9332 0.9332 0.8058 0.8058 0.6470 0.6470 0.1815 0.1815 0.5216 0.5216 0.5439 0.5439 0.4515 0.4515 0.1998 0.1998 0.3544 0.3544 0.3514 0.1612 0.1658 0.1658 0.1884 0.1924 0.2859 0.2859 0.2725 0.2282 0.2387 0.2387 0.2379 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89577934 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399520.05998342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31232712 PAW double counting = 61862.81015711 -60241.84692413 entropy T*S EENTRO = 0.00227908 eigenvalues EBANDS = -2448.89355467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47376071 eV energy without entropy = -417.47603979 energy(sigma->0) = -417.47452040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15232 total energy-change (2. order) :-0.6131144E-01 (-0.9879683E-03) number of electron 674.0000015 magnetization 0.6540108 augmentation part 200.1715684 magnetization 0.5454391 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.180572 electrons x Angstroem Tr[quadrupol] -14404.603326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000954 eV added-field ion interaction -7.041862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15108E+00 rms(broyden)= 0.15107E+00 rms(prec ) = 0.21637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 23.4026 3.3365 2.8594 2.8594 1.7870 1.7870 1.8382 1.3302 1.3302 0.9490 0.9490 0.8334 0.8334 0.6151 0.6151 0.1748 0.1748 0.5955 0.5955 0.5266 0.5266 0.4485 0.4485 0.3715 0.3616 0.3616 0.2218 0.2218 0.2911 0.2911 0.2795 0.1608 0.1692 0.1650 0.1950 0.1950 0.1884 0.2514 0.2514 0.2370 0.2306 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.60936495 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399506.13276307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25579411 PAW double counting = 61870.65759263 -60249.75880286 entropy T*S EENTRO = 0.00248573 eigenvalues EBANDS = -2467.47490251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53507215 eV energy without entropy = -417.53755788 energy(sigma->0) = -417.53590072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) : 0.1533778E+00 (-0.1646271E-03) number of electron 674.0000015 magnetization 0.5924087 augmentation part 200.1700696 magnetization 0.5233178 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.148839 electrons x Angstroem Tr[quadrupol] -14404.239266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000648 eV added-field ion interaction -4.916202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17873E+00 rms(broyden)= 0.17873E+00 rms(prec ) = 0.26047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 23.3996 3.3472 2.8445 2.8445 1.8277 1.8277 1.8035 1.3261 1.3261 0.9472 0.9472 0.8411 0.8411 0.2002 0.2002 0.5974 0.5974 0.5914 0.5914 0.5097 0.5097 0.4438 0.4438 0.3136 0.3136 0.1895 0.1895 0.3715 0.3569 0.3569 0.1609 0.1671 0.1654 0.1884 0.1930 0.2857 0.2857 0.2774 0.2266 0.2354 0.2354 0.2387 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73533097 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399498.39658783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40428097 PAW double counting = 61877.53641917 -60256.68926326 entropy T*S EENTRO = 0.00220273 eigenvalues EBANDS = -2477.28023593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38169430 eV energy without entropy = -417.38389703 energy(sigma->0) = -417.38242854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) : 0.4814599E-02 (-0.5570133E-04) number of electron 674.0000015 magnetization 0.3027506 augmentation part 200.1669665 magnetization 0.2538726 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.138067 electrons x Angstroem Tr[quadrupol] -14403.913437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction -4.148448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16807E+00 rms(broyden)= 0.16807E+00 rms(prec ) = 0.24564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 23.6082 3.4727 2.9221 2.9221 2.4086 2.4086 1.3591 1.3591 1.4929 1.0971 1.0971 0.9083 0.9083 0.8847 0.7720 0.6115 0.6115 0.5441 0.5441 0.5259 0.5259 0.1390 0.1390 0.4626 0.2384 0.2384 0.3930 0.3772 0.3772 0.3380 0.2983 0.2862 0.2862 0.1611 0.1656 0.1656 0.1884 0.1914 0.2507 0.2507 0.2262 0.2336 0.2336 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50317510 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399492.79543909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39075248 PAW double counting = 61882.61976965 -60261.80050006 entropy T*S EENTRO = 0.00206249 eigenvalues EBANDS = -2483.60285915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37687970 eV energy without entropy = -417.37894219 energy(sigma->0) = -417.37756720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14295 total energy-change (2. order) :-0.1894768E+00 (-0.5289055E-03) number of electron 674.0000015 magnetization 0.2772896 augmentation part 200.1653305 magnetization 0.2930241 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.095778 electrons x Angstroem Tr[quadrupol] -14402.596882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -2.877816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13101E+00 rms(broyden)= 0.13101E+00 rms(prec ) = 0.18751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 19.5547 2.7013 2.7013 2.8659 2.1914 2.1914 1.5413 1.5413 1.5341 1.0257 1.0257 0.6624 0.6624 0.6757 0.6757 0.5392 0.4578 0.4578 0.0644 0.0644 0.4924 0.4041 0.4041 0.3953 0.3953 0.3630 0.3373 0.3112 0.1607 0.1657 0.1657 0.1893 0.2100 0.2870 0.2799 0.2249 0.2331 0.2387 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77409646 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399469.23410317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14241827 PAW double counting = 61898.34902116 -60277.62119810 entropy T*S EENTRO = 0.00144895 eigenvalues EBANDS = -2508.28419895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56635651 eV energy without entropy = -417.56780546 energy(sigma->0) = -417.56683949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) : 0.1990712E-02 (-0.1241756E-03) number of electron 674.0000015 magnetization 0.2039017 augmentation part 200.1695047 magnetization 0.2086795 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.107652 electrons x Angstroem Tr[quadrupol] -14402.736950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction -3.234579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11259E+00 rms(broyden)= 0.11259E+00 rms(prec ) = 0.16040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 19.7735 2.8341 2.8341 2.8541 2.2509 2.2509 1.5293 1.5293 1.5938 1.0072 1.0072 0.6237 0.6237 0.6782 0.6782 0.6439 0.6439 0.4171 0.4171 0.0637 0.0637 0.4604 0.4604 0.3851 0.3851 0.3792 0.3415 0.3415 0.3046 0.1606 0.1657 0.1657 0.1893 0.2864 0.2066 0.2687 0.2270 0.2509 0.2424 0.2424 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41726248 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399470.47664600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14757246 PAW double counting = 61893.42641823 -60272.67053645 entropy T*S EENTRO = 0.00159641 eigenvalues EBANDS = -2506.71619180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56436579 eV energy without entropy = -417.56596221 energy(sigma->0) = -417.56489793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.3715768E-01 (-0.7395005E-04) number of electron 674.0000015 magnetization 0.1729945 augmentation part 200.1717572 magnetization 0.1861384 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.089295 electrons x Angstroem Tr[quadrupol] -14402.317685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -2.683024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95810E-01 rms(broyden)= 0.95810E-01 rms(prec ) = 0.13678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 19.7717 2.8013 2.8013 2.6854 2.5382 2.0316 1.7658 1.5310 1.5310 1.0896 1.0896 0.9354 0.6759 0.6759 0.6678 0.6678 0.6164 0.4672 0.4672 0.0659 0.0659 0.4435 0.4435 0.3888 0.3888 0.3616 0.3616 0.3367 0.1604 0.1656 0.1656 0.3123 0.1898 0.1991 0.2965 0.2822 0.2675 0.2232 0.2529 0.2402 0.2402 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96892408 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399462.93150051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10096660 PAW double counting = 61892.72439227 -60271.96116569 entropy T*S EENTRO = 0.00179479 eigenvalues EBANDS = -2514.81109389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60152348 eV energy without entropy = -417.60331827 energy(sigma->0) = -417.60212174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.3252811E-01 (-0.4221793E-04) number of electron 674.0000015 magnetization 0.1657697 augmentation part 200.1729593 magnetization 0.1752402 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.066992 electrons x Angstroem Tr[quadrupol] -14401.909774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -2.012890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92908E-01 rms(broyden)= 0.92908E-01 rms(prec ) = 0.13401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 19.7716 2.7413 2.7413 2.7411 2.7411 1.5368 1.5368 1.8581 1.8581 1.1681 1.1681 1.2195 0.6823 0.6823 0.6777 0.6777 0.6285 0.4863 0.4863 0.0660 0.0660 0.3903 0.3903 0.4686 0.4363 0.3763 0.3763 0.3432 0.3432 0.1603 0.1656 0.1656 0.1895 0.2008 0.3063 0.2883 0.2883 0.2671 0.2532 0.2244 0.2402 0.2402 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63915957 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399456.01431036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07047864 PAW double counting = 61892.97246837 -60272.20590893 entropy T*S EENTRO = 0.00175436 eigenvalues EBANDS = -2522.40385213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63405159 eV energy without entropy = -417.63580595 energy(sigma->0) = -417.63463638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.2859452E-01 (-0.3387626E-04) number of electron 674.0000015 magnetization 0.1291956 augmentation part 200.1725723 magnetization 0.1290736 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.046033 electrons x Angstroem Tr[quadrupol] -14401.519014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.383133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96539E-01 rms(broyden)= 0.96539E-01 rms(prec ) = 0.13979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 19.8070 2.6962 2.6962 2.9292 2.9292 1.9770 1.7900 1.7900 1.5423 1.5423 1.0641 1.0641 0.7853 0.6442 0.6442 0.6852 0.6852 0.5637 0.5067 0.5067 0.0643 0.0643 0.3925 0.3925 0.4233 0.4233 0.3728 0.3728 0.3398 0.3398 0.1605 0.1655 0.1655 0.3031 0.1892 0.2015 0.2835 0.2793 0.2237 0.2532 0.2471 0.2413 0.2413 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26898632 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399449.59310552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04616318 PAW double counting = 61893.24276419 -60272.47156285 entropy T*S EENTRO = 0.00179355 eigenvalues EBANDS = -2529.46384386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66264611 eV energy without entropy = -417.66443966 energy(sigma->0) = -417.66324396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.3926988E-01 (-0.2583588E-04) number of electron 674.0000015 magnetization 0.0579344 augmentation part 200.1719459 magnetization 0.0583153 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.031981 electrons x Angstroem Tr[quadrupol] -14401.173900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.960911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97412E-01 rms(broyden)= 0.97412E-01 rms(prec ) = 0.14045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 14.4092 3.8039 2.8021 2.2424 2.2424 1.8996 1.8996 1.2921 1.0754 1.0754 0.8467 0.7285 0.7285 0.7006 0.6774 0.0598 0.0598 0.4751 0.4751 0.5002 0.4909 0.4909 0.3977 0.3496 0.3496 0.3477 0.3231 0.1605 0.1655 0.1655 0.1895 0.2918 0.2810 0.2648 0.2648 0.2253 0.2297 0.2384 0.2384 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69123994 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399443.77898133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00332529 PAW double counting = 61893.02616742 -60272.25034532 entropy T*S EENTRO = 0.00184638 eigenvalues EBANDS = -2535.70132725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70191599 eV energy without entropy = -417.70376237 energy(sigma->0) = -417.70253145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.5074965E-01 (-0.2574394E-04) number of electron 674.0000015 magnetization -0.0163097 augmentation part 200.1724639 magnetization -0.0053136 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.023152 electrons x Angstroem Tr[quadrupol] -14400.805240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.695632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87903E-01 rms(broyden)= 0.87903E-01 rms(prec ) = 0.12584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 14.3716 4.4088 2.6982 2.2471 2.2471 1.8122 1.8122 1.6399 1.0793 1.0793 0.9658 0.7043 0.7043 0.7130 0.6922 0.0590 0.0590 0.6037 0.4847 0.4847 0.4935 0.4935 0.4949 0.3720 0.3720 0.1602 0.1655 0.1655 0.1895 0.3300 0.3116 0.2817 0.2817 0.2799 0.2713 0.2713 0.2252 0.2291 0.2383 0.2383 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95653355 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399437.49803440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93952062 PAW double counting = 61893.37169655 -60272.59927706 entropy T*S EENTRO = 0.00170715 eigenvalues EBANDS = -2542.23097094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75266564 eV energy without entropy = -417.75437280 energy(sigma->0) = -417.75323470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.2501893E-01 (-0.3176721E-04) number of electron 674.0000015 magnetization -0.0231207 augmentation part 200.1744047 magnetization -0.0000728 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.023118 electrons x Angstroem Tr[quadrupol] -14400.557405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.694611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65567E-01 rms(broyden)= 0.65566E-01 rms(prec ) = 0.92516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 14.3967 4.7110 2.2334 2.2334 2.6374 1.9995 1.9995 1.5993 1.0814 1.0814 1.1191 0.7163 0.7163 0.7317 0.7317 0.6287 0.0614 0.0614 0.4846 0.4846 0.4994 0.4994 0.4922 0.3986 0.3512 0.3512 0.2768 0.2768 0.1603 0.1655 0.1655 0.1896 0.3146 0.3039 0.2837 0.2790 0.2551 0.2254 0.2295 0.2383 0.2383 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95755460 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399433.24741675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89985912 PAW double counting = 61892.15297407 -60271.37941723 entropy T*S EENTRO = 0.00170446 eigenvalues EBANDS = -2546.46910172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77768457 eV energy without entropy = -417.77938904 energy(sigma->0) = -417.77825273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9791 total energy-change (2. order) :-0.9695018E-02 (-0.8871235E-05) number of electron 674.0000015 magnetization -0.0028116 augmentation part 200.1748783 magnetization 0.0171008 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.019561 electrons x Angstroem Tr[quadrupol] -14400.394738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.587734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59439E-01 rms(broyden)= 0.59439E-01 rms(prec ) = 0.83498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 14.4672 5.0395 2.3755 2.3755 2.6167 2.1294 2.1294 1.4294 1.3315 1.0863 1.0863 0.7306 0.7306 0.7613 0.7613 0.6470 0.5026 0.5026 0.5188 0.5188 0.0613 0.0613 0.4908 0.3432 0.3432 0.3950 0.3950 0.3420 0.1608 0.1654 0.1654 0.1899 0.3049 0.3049 0.2943 0.2849 0.2555 0.2260 0.2286 0.2390 0.2390 0.2445 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06443601 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399430.78820714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88817982 PAW double counting = 61891.70017856 -60270.92510948 entropy T*S EENTRO = 0.00172776 eigenvalues EBANDS = -2549.03474400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78737959 eV energy without entropy = -417.78910735 energy(sigma->0) = -417.78795551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8056 total energy-change (2. order) :-0.5607127E-02 (-0.5010391E-05) number of electron 674.0000015 magnetization -0.0024633 augmentation part 200.1747753 magnetization 0.0096985 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.015073 electrons x Angstroem Tr[quadrupol] -14400.285993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.452905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59923E-01 rms(broyden)= 0.59923E-01 rms(prec ) = 0.84650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 14.5760 5.7118 2.6045 2.6045 2.6101 2.2259 2.2259 1.3673 1.3673 1.0706 1.0706 0.9435 0.7808 0.7177 0.7177 0.6155 0.6155 0.5330 0.5330 0.5131 0.5131 0.0574 0.0574 0.4592 0.4436 0.3635 0.3635 0.3293 0.3010 0.3010 0.1605 0.1654 0.1654 0.1899 0.2977 0.2937 0.2269 0.2269 0.2544 0.2390 0.2390 0.2429 0.2790 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19926943 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399429.36310927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88424751 PAW double counting = 61891.92381488 -60271.14881669 entropy T*S EENTRO = 0.00174555 eigenvalues EBANDS = -2550.59629702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79298672 eV energy without entropy = -417.79473227 energy(sigma->0) = -417.79356857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7586 total energy-change (2. order) :-0.5322963E-02 (-0.3947257E-05) number of electron 674.0000015 magnetization 0.0176471 augmentation part 200.1750354 magnetization 0.0265257 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.012051 electrons x Angstroem Tr[quadrupol] -14400.187990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.434020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57134E-01 rms(broyden)= 0.57134E-01 rms(prec ) = 0.81062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 6.7637 6.0630 2.2580 2.2580 2.1844 2.1844 1.6533 1.6533 1.2562 1.2562 1.2222 0.7588 0.7588 0.6601 0.6601 0.6776 0.5700 0.5700 0.4652 0.4652 0.0204 0.5254 0.0803 0.3582 0.3582 0.3522 0.3522 0.1604 0.1653 0.1653 0.3090 0.2759 0.2759 0.2731 0.2214 0.2590 0.2277 0.2377 0.2377 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21815675 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399427.94704817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87743723 PAW double counting = 61891.85283697 -60271.07766701 entropy T*S EENTRO = 0.00173279 eigenvalues EBANDS = -2552.02991712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79830968 eV energy without entropy = -417.80004248 energy(sigma->0) = -417.79888728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8238 total energy-change (2. order) :-0.1798936E-02 (-0.5207700E-05) number of electron 674.0000015 magnetization 0.0332245 augmentation part 200.1750655 magnetization 0.0363449 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.012220 electrons x Angstroem Tr[quadrupol] -14400.116579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.476536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51200E-01 rms(broyden)= 0.51200E-01 rms(prec ) = 0.72684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 6.6380 6.6380 2.3648 2.3648 1.8959 1.8959 1.9764 1.9764 1.4544 1.4544 1.0221 0.7793 0.7793 0.6543 0.6543 0.6719 0.4896 0.4896 0.5714 0.5714 0.0297 0.5393 0.0657 0.3486 0.3486 0.1609 0.1654 0.1654 0.3723 0.3561 0.3410 0.3081 0.2757 0.2757 0.2737 0.2597 0.2212 0.2382 0.2382 0.2414 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17564070 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399427.16892453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87341713 PAW double counting = 61891.90914340 -60271.13307842 entropy T*S EENTRO = 0.00169609 eigenvalues EBANDS = -2552.76416187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80010862 eV energy without entropy = -417.80180471 energy(sigma->0) = -417.80067398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6928 total energy-change (2. order) :-0.2194441E-02 (-0.2525430E-05) number of electron 674.0000015 magnetization 0.0409795 augmentation part 200.1752202 magnetization 0.0386747 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.011377 electrons x Angstroem Tr[quadrupol] -14400.053805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.273962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48406E-01 rms(broyden)= 0.48406E-01 rms(prec ) = 0.68806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 7.0262 7.0262 3.1735 3.1735 1.9045 1.9045 1.9747 1.9747 1.4655 1.4655 0.7650 0.7650 0.9208 0.7443 0.7443 0.5461 0.5461 0.6764 0.6282 0.5401 0.5401 0.0432 0.0432 0.4487 0.3823 0.3823 0.3746 0.1608 0.1654 0.1654 0.3297 0.3041 0.2890 0.2311 0.2311 0.2268 0.2296 0.2393 0.2558 0.2572 0.2762 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37821524 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.43815862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86967951 PAW double counting = 61891.74883319 -60270.97046243 entropy T*S EENTRO = 0.00167841 eigenvalues EBANDS = -2553.69824724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80230306 eV energy without entropy = -417.80398147 energy(sigma->0) = -417.80286253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8527 total energy-change (2. order) :-0.1167840E-02 (-0.5960236E-05) number of electron 674.0000015 magnetization 0.0355092 augmentation part 200.1761370 magnetization 0.0293576 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.012916 electrons x Angstroem Tr[quadrupol] -14399.994726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.272476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39798E-01 rms(broyden)= 0.39798E-01 rms(prec ) = 0.56516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 8.8693 7.0558 3.0735 3.0735 2.2001 2.2001 1.8103 1.8103 1.5574 1.5574 0.9202 0.9202 0.9348 0.7733 0.7733 0.5702 0.5702 0.6675 0.6377 0.0168 0.5441 0.4681 0.4681 0.0940 0.3913 0.3913 0.3793 0.3586 0.1650 0.1650 0.1689 0.1664 0.3002 0.3002 0.2950 0.2272 0.2322 0.2322 0.2326 0.2402 0.2570 0.2697 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37970024 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399425.70196283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86510541 PAW double counting = 61890.77529792 -60269.99193270 entropy T*S EENTRO = 0.00169660 eigenvalues EBANDS = -2554.43753443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80347090 eV energy without entropy = -417.80516750 energy(sigma->0) = -417.80403643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9591 total energy-change (2. order) :-0.5955507E-03 (-0.7548383E-05) number of electron 674.0000015 magnetization 0.0420812 augmentation part 200.1774167 magnetization 0.0347397 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.015792 electrons x Angstroem Tr[quadrupol] -14399.926727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.427382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27515E-01 rms(broyden)= 0.27515E-01 rms(prec ) = 0.38681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1051 10.3888 6.8655 3.0087 3.0087 2.2533 2.2533 1.8995 1.8995 1.5752 1.5752 0.8921 0.8921 1.0090 0.8127 0.7761 0.5732 0.5732 0.6634 0.6333 0.0158 0.5482 0.5338 0.4842 0.4842 0.0890 0.3664 0.3664 0.3735 0.1599 0.1653 0.1653 0.1810 0.3258 0.3032 0.2911 0.2173 0.2570 0.2570 0.2262 0.2371 0.2371 0.2410 0.2692 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22479175 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399424.91136108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86100407 PAW double counting = 61889.59886830 -60268.80967409 entropy T*S EENTRO = 0.00167660 eigenvalues EBANDS = -2555.07553088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80406645 eV energy without entropy = -417.80574305 energy(sigma->0) = -417.80462532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.4376653E-03 (-0.1163295E-05) number of electron 674.0000015 magnetization 0.0058416 augmentation part 200.1776751 magnetization -0.0044798 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.015903 electrons x Angstroem Tr[quadrupol] -14399.907857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.477838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25845E-01 rms(broyden)= 0.25845E-01 rms(prec ) = 0.36464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 9.4177 5.5661 4.7194 2.2800 2.0303 2.0303 1.6077 0.8367 0.8367 1.0864 1.0864 1.1037 0.7757 0.7273 0.7188 0.7188 0.0234 0.5634 0.5154 0.5154 0.4317 0.4317 0.4476 0.3859 0.3597 0.1631 0.1639 0.1690 0.1690 0.3164 0.3004 0.2166 0.2866 0.2755 0.2755 0.2623 0.2301 0.2432 0.2432 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17433580 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399424.75309826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86111007 PAW double counting = 61889.26785151 -60268.47640366 entropy T*S EENTRO = 0.00169663 eigenvalues EBANDS = -2555.18615508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80450412 eV energy without entropy = -417.80620075 energy(sigma->0) = -417.80506966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) : 0.6032293E-03 (-0.2568535E-04) number of electron 674.0000015 magnetization 0.0084479 augmentation part 200.1802373 magnetization 0.0055708 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.023128 electrons x Angstroem Tr[quadrupol] -14399.840659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.763939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58060E-02 rms(broyden)= 0.58015E-02 rms(prec ) = 0.58759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 9.3647 5.2737 5.2737 2.2514 1.9843 1.9843 1.6048 1.4627 1.1903 1.1343 0.8375 0.8375 0.7778 0.7530 0.7066 0.7066 0.6072 0.5963 0.0242 0.4785 0.4785 0.4189 0.4189 0.3826 0.3575 0.1483 0.1602 0.1638 0.1689 0.1689 0.3133 0.2166 0.3005 0.2290 0.2432 0.2432 0.2417 0.2926 0.2747 0.2747 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88822610 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399423.87280063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85467425 PAW double counting = 61887.46323047 -60266.66531732 entropy T*S EENTRO = 0.00164736 eigenvalues EBANDS = -2555.77972000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80390089 eV energy without entropy = -417.80554825 energy(sigma->0) = -417.80445001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6635 total energy-change (2. order) :-0.1586838E-03 (-0.1013235E-05) number of electron 674.0000015 magnetization 0.0066046 augmentation part 200.1802712 magnetization 0.0026176 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.023363 electrons x Angstroem Tr[quadrupol] -14399.835339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.841382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47719E-02 rms(broyden)= 0.47716E-02 rms(prec ) = 0.48267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 9.6425 5.5249 5.5249 2.1823 2.1823 1.8520 1.8520 1.5679 0.8150 0.8150 1.1935 1.1262 0.8123 0.8123 0.7542 0.6812 0.6812 0.0245 0.5978 0.4751 0.4751 0.4117 0.4117 0.3939 0.3696 0.3567 0.3567 0.1688 0.1688 0.1631 0.1640 0.2194 0.2290 0.2423 0.2423 0.2411 0.3065 0.3006 0.2621 0.2730 0.2730 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81078254 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399423.93161867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85496697 PAW double counting = 61887.56102963 -60266.76317453 entropy T*S EENTRO = 0.00164520 eigenvalues EBANDS = -2555.64384958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80405957 eV energy without entropy = -417.80570477 energy(sigma->0) = -417.80460797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6942 total energy-change (2. order) :-0.5547062E-03 (-0.1642624E-05) number of electron 674.0000015 magnetization 0.0055272 augmentation part 200.1802482 magnetization 0.0016104 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.023821 electrons x Angstroem Tr[quadrupol] -14399.843196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.857882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33420E-02 rms(broyden)= 0.33418E-02 rms(prec ) = 0.35054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 9.9682 5.7567 5.7567 2.3094 2.3094 1.8345 1.8345 1.5678 0.9062 0.9062 1.2075 1.1524 0.9744 0.9744 0.7508 0.7508 0.6269 0.6269 0.5543 0.5543 0.5517 0.0241 0.4402 0.4039 0.3825 0.3635 0.3369 0.1630 0.1640 0.1688 0.1688 0.3093 0.3013 0.2923 0.2808 0.2733 0.2656 0.2488 0.2446 0.2446 0.2195 0.2195 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79428211 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399424.21828091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85510867 PAW double counting = 61887.65728065 -60266.85917203 entropy T*S EENTRO = 0.00165862 eigenvalues EBANDS = -2555.34165027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80461428 eV energy without entropy = -417.80627289 energy(sigma->0) = -417.80516715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6639 total energy-change (2. order) :-0.6480758E-03 (-0.8751003E-06) number of electron 674.0000015 magnetization 0.0115297 augmentation part 200.1800801 magnetization 0.0085085 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.024808 electrons x Angstroem Tr[quadrupol] -14399.868062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.893428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23310E-02 rms(broyden)= 0.23308E-02 rms(prec ) = 0.25008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 11.1290 5.8597 5.8597 2.2847 2.2847 1.9431 1.9431 1.5855 1.5125 0.9287 0.9287 1.2090 1.0451 1.0451 0.7663 0.7510 0.0239 0.6467 0.6467 0.5518 0.5518 0.5542 0.4437 0.3998 0.3998 0.1630 0.1638 0.1686 0.1686 0.3820 0.3581 0.2199 0.2309 0.2309 0.2417 0.2417 0.2645 0.2645 0.3087 0.3087 0.3019 0.2648 0.2927 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75873541 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399424.69073582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85498094 PAW double counting = 61887.80868417 -60267.01062544 entropy T*S EENTRO = 0.00164752 eigenvalues EBANDS = -2554.83410801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80526235 eV energy without entropy = -417.80690987 energy(sigma->0) = -417.80581153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6967 total energy-change (2. order) :-0.8021170E-03 (-0.1340532E-05) number of electron 674.0000015 magnetization 0.0005513 augmentation part 200.1799344 magnetization -0.0038699 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.025886 electrons x Angstroem Tr[quadrupol] -14399.890947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.932271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17818E-02 rms(broyden)= 0.17816E-02 rms(prec ) = 0.21954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 6.2282 6.2282 3.9843 2.1570 2.1570 2.2380 2.2380 1.6531 1.4703 1.3442 1.0498 0.7949 0.7949 0.7183 0.6506 0.6506 0.5844 0.5844 0.0417 0.5479 0.5003 0.3942 0.3788 0.3607 0.3607 0.1648 0.1714 0.1697 0.3210 0.3149 0.2204 0.2204 0.2993 0.2270 0.2390 0.2510 0.2666 0.2666 0.2709 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71989055 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399425.16160138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85541417 PAW double counting = 61887.75462889 -60266.95521201 entropy T*S EENTRO = 0.00165496 eigenvalues EBANDS = -2554.32699851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80606447 eV energy without entropy = -417.80771943 energy(sigma->0) = -417.80661612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6363 total energy-change (2. order) :-0.3803408E-03 (-0.4069792E-06) number of electron 674.0000015 magnetization 0.0016632 augmentation part 200.1800776 magnetization 0.0001537 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.026788 electrons x Angstroem Tr[quadrupol] -14399.911807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.964732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10842E-02 rms(broyden)= 0.10839E-02 rms(prec ) = 0.12020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 6.0551 6.0551 5.4884 2.1415 2.1415 2.2137 2.2137 1.7990 1.4665 1.3454 1.0655 0.8464 0.8464 0.7147 0.7147 0.6551 0.5773 0.5773 0.0368 0.5172 0.5172 0.4322 0.3955 0.3849 0.1648 0.1718 0.1718 0.3630 0.3294 0.2104 0.2218 0.2218 0.3107 0.3011 0.2891 0.2395 0.2483 0.2515 0.2714 0.2714 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68742783 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399425.40587517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85436221 PAW double counting = 61887.75178569 -60266.95321847 entropy T*S EENTRO = 0.00164910 eigenvalues EBANDS = -2554.04873488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80644481 eV energy without entropy = -417.80809391 energy(sigma->0) = -417.80699451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6359 total energy-change (2. order) :-0.4694744E-03 (-0.7483608E-06) number of electron 674.0000015 magnetization -0.0009278 augmentation part 200.1801019 magnetization -0.0020216 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028025 electrons x Angstroem Tr[quadrupol] -14399.941498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.092900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10089E-02 rms(broyden)= 0.10085E-02 rms(prec ) = 0.10861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 6.6559 5.8634 5.8634 2.7671 2.1005 2.1005 2.1298 2.1298 1.5138 1.3422 1.1293 0.9611 0.8300 0.7343 0.7343 0.5964 0.5964 0.6512 0.0350 0.5193 0.5193 0.5158 0.3989 0.3845 0.1638 0.1721 0.1721 0.1680 0.3623 0.3301 0.2213 0.2265 0.2981 0.2981 0.2995 0.2938 0.2727 0.2727 0.2703 0.2535 0.2392 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55925842 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399425.90724399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85424625 PAW double counting = 61887.75949497 -60266.96098340 entropy T*S EENTRO = 0.00163648 eigenvalues EBANDS = -2553.41948189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80691429 eV energy without entropy = -417.80855077 energy(sigma->0) = -417.80745978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.8618124E-03 (-0.1556293E-05) number of electron 674.0000015 magnetization 0.0000032 augmentation part 200.1801158 magnetization -0.0001263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028720 electrons x Angstroem Tr[quadrupol] -14399.962822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.120009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65526E-03 rms(broyden)= 0.65479E-03 rms(prec ) = 0.70316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 8.2708 5.7858 5.7858 3.0112 2.1182 2.1182 2.1306 2.1306 1.5840 1.3094 1.1617 1.1037 0.8297 0.8297 0.7143 0.7143 0.5962 0.5962 0.0345 0.6121 0.5331 0.5331 0.4067 0.3829 0.3696 0.1644 0.1724 0.1724 0.1678 0.3508 0.3209 0.3209 0.2151 0.2151 0.3018 0.2904 0.2703 0.2703 0.2375 0.2407 0.2425 0.2705 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53214756 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.15494131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85376296 PAW double counting = 61887.74787057 -60266.94944701 entropy T*S EENTRO = 0.00165130 eigenvalues EBANDS = -2553.14497905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80777610 eV energy without entropy = -417.80942740 energy(sigma->0) = -417.80832653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5951 total energy-change (2. order) :-0.4952273E-03 (-0.9694937E-06) number of electron 674.0000015 magnetization -0.0010827 augmentation part 200.1800579 magnetization -0.0014125 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029550 electrons x Angstroem Tr[quadrupol] -14399.976214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.152385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47639E-03 rms(broyden)= 0.47577E-03 rms(prec ) = 0.54162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 9.7395 5.6936 5.6936 3.4333 2.1500 2.1500 2.1357 2.1357 1.6147 1.2719 1.2221 1.1680 0.8475 0.8475 0.7172 0.7172 0.0351 0.5842 0.5842 0.6449 0.5360 0.5360 0.5373 0.4077 0.3840 0.1647 0.1706 0.1706 0.1676 0.3607 0.3432 0.3177 0.3177 0.2073 0.2171 0.3006 0.2310 0.2394 0.2422 0.2885 0.2740 0.2666 0.2666 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49977075 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.34149242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85359030 PAW double counting = 61887.75459404 -60266.95589174 entropy T*S EENTRO = 0.00163930 eigenvalues EBANDS = -2552.92664043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80827132 eV energy without entropy = -417.80991063 energy(sigma->0) = -417.80881776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5226 total energy-change (2. order) :-0.2410399E-03 (-0.5384067E-06) number of electron 674.0000015 magnetization -0.0012818 augmentation part 200.1800523 magnetization -0.0013834 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030007 electrons x Angstroem Tr[quadrupol] -14399.981053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.170191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51225E-03 rms(broyden)= 0.51168E-03 rms(prec ) = 0.65805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 5.4118 4.6144 2.2293 2.2293 2.2420 1.8433 1.8433 1.8517 1.3726 1.3726 1.1749 1.0854 0.9103 0.8391 0.0482 0.7254 0.7254 0.6588 0.6588 0.6221 0.5273 0.4399 0.1635 0.1662 0.1724 0.1896 0.3899 0.3710 0.3710 0.3313 0.2254 0.3158 0.2983 0.2983 0.2396 0.2404 0.2490 0.2585 0.2695 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48196353 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.36903831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85332402 PAW double counting = 61887.72189562 -60266.92305989 entropy T*S EENTRO = 0.00164369 eigenvalues EBANDS = -2552.88139989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80851236 eV energy without entropy = -417.81015605 energy(sigma->0) = -417.80906026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4207 total energy-change (2. order) :-0.8085448E-04 (-0.2659833E-06) number of electron 674.0000015 magnetization -0.0005761 augmentation part 200.1800582 magnetization -0.0005932 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030493 electrons x Angstroem Tr[quadrupol] -14399.986168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.189166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40105E-03 rms(broyden)= 0.40034E-03 rms(prec ) = 0.55136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 6.2588 4.6485 2.4285 2.4285 1.9455 1.9455 1.7938 1.7001 1.7001 1.3472 1.2180 1.0656 0.9600 0.8502 0.7652 0.7133 0.6909 0.6909 0.0490 0.6178 0.5258 0.4426 0.4054 0.4054 0.1639 0.1662 0.1723 0.1861 0.3677 0.3677 0.2254 0.3142 0.3142 0.2382 0.2382 0.2460 0.2972 0.2943 0.2796 0.2696 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46298816 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.39022615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85308170 PAW double counting = 61887.67893073 -60266.88013074 entropy T*S EENTRO = 0.00163976 eigenvalues EBANDS = -2552.84103556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80859322 eV energy without entropy = -417.81023298 energy(sigma->0) = -417.80913981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4143 total energy-change (2. order) :-0.7335394E-04 (-0.1781820E-06) number of electron 674.0000015 magnetization -0.0006154 augmentation part 200.1800597 magnetization -0.0008098 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030814 electrons x Angstroem Tr[quadrupol] -14399.988681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.201688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40639E-03 rms(broyden)= 0.40569E-03 rms(prec ) = 0.57057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 6.7971 4.6470 2.4811 2.4811 1.9970 1.9970 1.8856 1.7967 1.7967 1.3419 1.2077 1.0543 1.0543 0.8494 0.7982 0.7153 0.7153 0.6787 0.0478 0.6294 0.5947 0.5208 0.4395 0.3960 0.3689 0.3689 0.1636 0.1661 0.1723 0.1844 0.3295 0.3148 0.3043 0.2261 0.2307 0.2975 0.2799 0.2586 0.2735 0.2683 0.2435 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45046472 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.40554709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85298201 PAW double counting = 61887.64964326 -60266.85072562 entropy T*S EENTRO = 0.00164359 eigenvalues EBANDS = -2552.81328631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80866657 eV energy without entropy = -417.81031016 energy(sigma->0) = -417.80921444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3733 total energy-change (2. order) :-0.5406059E-04 (-0.1147502E-06) number of electron 674.0000015 magnetization -0.0008312 augmentation part 200.1800676 magnetization -0.0009585 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.031063 electrons x Angstroem Tr[quadrupol] -14399.987524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.304047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20481E-03 rms(broyden)= 0.20343E-03 rms(prec ) = 0.26348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 7.0512 4.9387 2.4602 2.4602 2.0785 2.0785 1.8875 1.8078 1.8078 1.3974 1.2325 1.1396 1.0869 0.8596 0.8596 0.7171 0.7171 0.6851 0.0498 0.6388 0.6193 0.5303 0.4540 0.4382 0.1637 0.1660 0.1725 0.1841 0.3932 0.3659 0.3659 0.2134 0.2263 0.3146 0.3146 0.2971 0.2971 0.2428 0.2428 0.2531 0.2622 0.2698 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34810534 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.43145676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85290458 PAW double counting = 61887.64122624 -60266.84241375 entropy T*S EENTRO = 0.00164292 eigenvalues EBANDS = -2552.68488808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80872063 eV energy without entropy = -417.81036356 energy(sigma->0) = -417.80926828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3550 total energy-change (2. order) :-0.2214974E-04 (-0.8993512E-07) number of electron 674.0000015 magnetization -0.0009148 augmentation part 200.1800630 magnetization -0.0009909 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.031269 electrons x Angstroem Tr[quadrupol] -14399.987219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.312725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14966E-03 rms(broyden)= 0.14777E-03 rms(prec ) = 0.20216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 7.2324 4.9609 2.4986 2.4986 2.4543 1.9656 1.9656 1.7969 1.7969 1.5819 1.2346 1.1814 1.0605 0.8701 0.8701 0.7229 0.7229 0.7233 0.0500 0.6467 0.6288 0.5762 0.5407 0.4420 0.3936 0.3880 0.3622 0.3622 0.1636 0.1661 0.1725 0.1834 0.1935 0.2263 0.3150 0.3099 0.2396 0.2474 0.2496 0.2591 0.2971 0.2699 0.2862 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33942777 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.39692708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85281140 PAW double counting = 61887.63063467 -60266.83186848 entropy T*S EENTRO = 0.00164397 eigenvalues EBANDS = -2552.71062392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80874278 eV energy without entropy = -417.81038676 energy(sigma->0) = -417.80929077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2540033E-04 (-0.5650578E-07) number of electron 674.0000015 magnetization -0.0007991 augmentation part 200.1800647 magnetization -0.0007756 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.031377 electrons x Angstroem Tr[quadrupol] -14399.983409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.410873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80261E-04 rms(broyden)= 0.76676E-04 rms(prec ) = 0.96689E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 7.3818 4.4920 2.3485 2.3485 2.0916 1.9184 1.9184 1.4818 1.2948 1.2948 1.0662 1.0662 0.9234 0.8941 0.8220 0.0531 0.6841 0.6269 0.6269 0.5850 0.5257 0.4977 0.4241 0.4172 0.3822 0.1680 0.1732 0.1826 0.1938 0.3393 0.3282 0.2291 0.2400 0.3033 0.3033 0.2908 0.2804 0.2621 0.2536 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24127951 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.38919247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85276090 PAW double counting = 61887.63384493 -60266.83514209 entropy T*S EENTRO = 0.00164343 eigenvalues EBANDS = -2552.62012127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80876818 eV energy without entropy = -417.81041162 energy(sigma->0) = -417.80931599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2965 total energy-change (2. order) :-0.1877985E-04 (-0.3922409E-07) number of electron 674.0000015 magnetization -0.0005206 augmentation part 200.1800644 magnetization -0.0004833 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.031561 electrons x Angstroem Tr[quadrupol] -14399.983736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.419132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94495E-04 rms(broyden)= 0.91473E-04 rms(prec ) = 0.13194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 7.4551 4.5061 2.8412 2.3712 2.0883 1.9229 1.8487 1.5160 1.5160 1.2410 1.0780 1.0780 1.0843 0.9123 0.8148 0.6865 0.6865 0.0523 0.6265 0.5882 0.5789 0.5139 0.4808 0.4192 0.3846 0.1683 0.1734 0.1802 0.1938 0.3657 0.2275 0.3332 0.3287 0.2400 0.3029 0.3029 0.2892 0.2783 0.2701 0.2594 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23301979 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.37428001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85271697 PAW double counting = 61887.63091695 -60266.83219354 entropy T*S EENTRO = 0.00164383 eigenvalues EBANDS = -2552.62676983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80878696 eV energy without entropy = -417.81043080 energy(sigma->0) = -417.80933491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) :-0.1565610E-04 (-0.3443070E-07) number of electron 674.0000015 magnetization -0.0002459 augmentation part 200.1800658 magnetization -0.0002384 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031679 electrons x Angstroem Tr[quadrupol] -14399.978756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.518949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54952E-04 rms(broyden)= 0.49577E-04 rms(prec ) = 0.70076E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 7.5415 4.5191 3.1698 2.3807 2.0799 1.9153 1.9153 1.6307 1.5702 1.2829 1.1763 1.0673 1.0673 0.9161 0.8230 0.7464 0.7464 0.0527 0.6152 0.6152 0.6111 0.5201 0.5201 0.4356 0.4190 0.3884 0.1684 0.1734 0.1791 0.1938 0.3579 0.2279 0.3313 0.2392 0.3205 0.3030 0.3030 0.2894 0.2784 0.2701 0.2596 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13320302 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.35138672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85265317 PAW double counting = 61887.63113927 -60266.83242594 entropy T*S EENTRO = 0.00164364 eigenvalues EBANDS = -2552.54978793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80880262 eV energy without entropy = -417.81044626 energy(sigma->0) = -417.80935050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.9157622E-05 (-0.2061132E-07) number of electron 674.0000015 magnetization -0.0002459 augmentation part 200.1800658 magnetization -0.0002384 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031772 electrons x Angstroem Tr[quadrupol] -14399.978399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.523419 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12873198 Ewald energy TEWEN = 349531.35552556 -Hartree energ DENC = -399426.33223534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85261055 PAW double counting = 61887.63133612 -60266.83260450 entropy T*S EENTRO = 0.00164376 eigenvalues EBANDS = -2552.56445321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80881178 eV energy without entropy = -417.81045554 energy(sigma->0) = -417.80935970 -------------------------------------------------------------------------------------------------------- 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 -73.8706 2 -73.8698 3 -73.8725 4 -73.8650 5 -73.8630 6 -73.8476 7 -73.8655 8 -73.8625 9 -73.8498 10 -73.8632 11 -73.8654 12 -73.8654 13 -73.8490 14 -73.8626 15 -73.8630 16 -73.8432 17 -74.3903 18 -74.3832 19 -74.3950 20 -74.3829 21 -74.3886 22 -74.3836 23 -74.3849 24 -74.3581 25 -74.3879 26 -74.3923 27 -74.3815 28 -74.3624 29 -74.4022 30 -74.3960 31 -74.3577 32 -74.3972 33 -74.3832 34 -74.3748 35 -74.3945 36 -74.3815 37 -74.3768 38 -74.3835 39 -74.3832 40 -74.3766 41 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1.00000 228 -2.4318 1.00000 229 -2.4289 1.00000 230 -2.3864 1.00000 231 -2.3833 1.00000 232 -2.3779 1.00000 233 -2.3462 1.00000 234 -2.3290 1.00000 235 -2.3014 1.00000 236 -2.2890 1.00000 237 -2.2454 1.00000 238 -2.2402 1.00000 239 -2.2328 1.00000 240 -2.2313 1.00000 241 -2.2298 1.00000 242 -2.2152 1.00000 243 -2.1496 1.00000 244 -2.1456 1.00000 245 -2.1427 1.00000 246 -2.1400 1.00000 247 -2.1233 1.00000 248 -2.0454 1.00000 249 -1.8680 1.00000 250 -1.8627 1.00000 251 -1.8589 1.00000 252 -1.8379 1.00000 253 -1.8368 1.00000 254 -1.8350 1.00000 255 -1.8065 1.00000 256 -1.7915 1.00000 257 -1.7864 1.00000 258 -1.7736 1.00000 259 -1.7612 1.00000 260 -1.7577 1.00000 261 -1.7560 1.00000 262 -1.7534 1.00000 263 -1.7341 1.00000 264 -1.7301 1.00000 265 -1.7275 1.00000 266 -1.7254 1.00000 267 -1.7219 1.00000 268 -1.7194 1.00000 269 -1.5678 1.00000 270 -1.5629 1.00000 271 -1.5614 1.00000 272 -1.5475 1.00000 273 -1.5340 1.00000 274 -1.5322 1.00000 275 -1.5032 1.00000 276 -1.4978 1.00000 277 -1.4890 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-.156E+01 -.776E-05 0.174E-05 0.139E-03 ----------------------------------------------------------------------------------------------- -.145E+02 0.976E+01 0.195E+02 -.711E-13 -.853E-13 0.682E-11 0.145E+02 -.976E+01 -.194E+02 0.790E-04 -.140E-04 -.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08708 6.40192 29.03714 -0.005400 0.005646 -0.036619 9.70164 8.80147 29.03699 -0.000731 -0.003722 -0.040414 8.31627 6.40189 29.03739 0.004480 0.007099 -0.036503 6.92985 8.80203 29.03489 -0.003060 0.004075 -0.057883 12.47263 4.00066 29.03750 0.003158 0.001346 -0.017373 11.08589 1.60005 29.03463 0.002373 0.007239 -0.047140 9.70157 4.00083 29.03500 0.000549 -0.003529 -0.053345 2.77163 1.60054 29.03730 -0.000670 0.007792 -0.023890 15.24502 8.80348 29.03532 -0.002073 0.000938 -0.046335 13.85900 6.40262 29.03760 -0.002880 -0.002591 -0.016644 12.47353 8.80212 29.03513 0.001625 0.003496 -0.048707 5.54426 6.40243 29.03786 -0.001157 0.001185 -0.021793 8.31721 1.60006 29.03481 -0.000510 0.003510 -0.049167 6.93086 4.00090 29.03771 -0.002857 0.002780 -0.025104 5.54489 1.60014 29.03754 -0.005206 0.003037 -0.020304 4.15810 4.00117 29.03584 -0.005540 0.001275 -0.023856 12.47307 7.19944 2.27492 0.005904 -0.006101 -0.041521 11.08875 4.80155 2.27432 0.006514 -0.008406 -0.045909 9.70192 7.20074 2.27860 0.003474 -0.003510 -0.026300 2.77585 4.79774 2.28366 0.000493 -0.001517 -0.016014 11.08623 9.60135 2.27447 0.000473 -0.002477 -0.043885 4.15671 2.40405 2.28214 0.001980 -0.007832 -0.019815 2.77383 0.00037 2.27357 0.003540 0.000953 -0.050038 1.39311 2.40382 2.27903 0.015721 0.004407 -0.032787 8.31628 4.80199 2.27381 -0.000190 -0.009394 -0.047839 6.93100 7.20106 2.27434 -0.002215 -0.003474 -0.038542 5.54014 4.79850 2.28070 0.005412 -0.002797 -0.031157 4.15809 7.19534 2.27679 0.000991 -0.013954 -0.038194 9.70332 2.39856 2.27431 0.006290 0.006371 -0.041607 8.31701 0.00099 2.27436 -0.003839 -0.005451 -0.048207 6.92507 2.40248 2.27618 -0.010171 0.003382 -0.043480 11.08756 0.00126 2.27341 0.013983 -0.002765 -0.054869 5.53505 3.19853 4.53760 0.011122 -0.003421 0.079148 4.16061 5.58870 4.54408 0.005330 0.013508 0.084673 2.78525 3.20192 4.55141 -0.010220 -0.009619 0.083024 12.47417 5.59678 4.52642 -0.007102 0.002403 0.075128 6.93611 0.79687 4.51981 0.003232 0.000524 0.055095 11.09237 7.99675 4.52352 0.003886 0.004203 0.056006 4.15972 0.79173 4.52390 -0.000863 -0.006160 0.070915 13.86467 7.99728 4.51899 0.002147 0.003873 0.052317 9.70334 5.59283 4.52699 -0.002663 -0.006143 0.058772 8.32183 3.18955 4.51410 -0.005012 0.001170 0.052014 6.93431 5.59957 4.52075 0.008223 0.002942 0.064475 11.09236 3.19316 4.51966 -0.005522 -0.001976 0.059741 8.31581 7.99646 4.52501 -0.006880 0.001031 0.055664 1.38633 0.79765 4.51881 -0.001753 -0.004069 0.055921 5.54247 7.99995 4.51693 0.000269 0.001273 0.048509 9.70437 0.79499 4.52979 0.001830 0.000003 0.046386 6.95761 3.98675 6.78296 -0.006258 -0.011795 -0.056701 5.55688 1.56615 6.81247 -0.001905 -0.000005 0.013504 4.16103 3.98112 6.87447 -0.019276 0.004967 0.010757 8.32371 1.58513 6.83236 -0.001949 -0.003893 0.011075 5.55933 6.40726 6.81170 -0.011536 0.001036 0.014660 15.24926 8.79155 6.82500 0.000629 0.001270 0.006672 13.85248 6.40395 6.81867 0.003267 -0.001493 0.012648 12.47924 8.78774 6.82201 -0.001370 0.001749 0.006606 2.76748 1.56743 6.81472 0.002018 0.005449 0.017850 12.45653 3.99076 6.81835 0.001963 -0.001532 0.011208 11.08952 1.58722 6.82478 -0.002154 -0.000365 0.011991 9.70886 3.98829 6.82701 0.005816 0.002634 0.010012 9.70565 8.78252 6.82318 -0.004063 0.000417 0.004496 8.32370 6.39063 6.83701 0.001265 0.003394 0.019025 6.93368 8.78810 6.82134 0.000312 -0.001366 0.004192 11.08760 6.39078 6.82573 -0.001219 -0.001077 0.004151 7.22397 3.37704 9.61033 0.100430 0.140868 -0.204245 7.23110 4.91131 9.21228 0.057514 -0.159579 -0.106597 5.16993 4.13899 9.38505 -0.044684 -0.029249 -0.171672 3.77989 4.90052 9.32479 -0.110472 0.067578 0.019636 6.72918 4.21800 9.70855 -0.148061 -0.005875 -0.232288 4.20228 4.04457 9.12053 -0.205538 -0.047172 0.017188 8.46945 4.49747 11.74726 0.290659 0.041644 0.250485 6.45221 5.74235 12.49290 -0.095265 0.173532 -0.109435 7.06129 4.49385 12.08779 0.163394 -0.167691 0.622232 ----------------------------------------------------------------------------------- total drift: -0.000138 0.000146 0.003399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4520133754 eV energy without entropy= -455.4536571353 energy(sigma->0) = -455.45256130 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.792 2 0.375 0.215 7.202 7.792 3 0.376 0.215 7.202 7.792 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.203 7.792 6 0.375 0.214 7.205 7.794 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.205 7.794 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.205 7.794 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.213 7.203 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.198 7.839 24 0.365 0.274 7.202 7.840 25 0.366 0.275 7.198 7.839 26 0.366 0.275 7.198 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.275 7.196 7.837 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.837 33 0.367 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 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 0.366 0.274 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 7.839 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.223 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.793 55 0.376 0.215 7.210 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.796 58 0.375 0.213 7.209 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 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 7.201 7.793 65 1.154 0.614 0.349 2.117 66 1.138 0.620 0.341 2.100 67 1.137 0.740 0.338 2.215 68 1.172 0.626 0.351 2.150 69 0.147 0.644 0.000 0.791 70 0.147 0.640 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.522 0.696 0.113 1.331 -------------------------------------------------- tot 29.44 21.51 462.34 513.28 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): 7676.634 User time (sec): 6231.219 System time (sec): 1445.415 Elapsed time (sec): 7680.207 Maximum memory used (kb): 218768. Average memory used (kb): N/A Minor page faults: 223455 Major page faults: 0 Voluntary context switches: 3966