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 2024.10.01 07:55:16 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.417 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.80 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80 23 2.80 5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.81 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.81 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.80 13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.80 27 2.80 15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80 22 2.81 16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80 22 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 35 2.77 17 2.78 16 2.80 5 2.81 10 2.81 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.80 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.80 24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.78 8 2.80 5 2.80 6 2.81 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 2.78 27 2.78 14 2.79 3 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.78 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 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 2.76 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 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 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 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 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 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 33 2.77 62 2.77 43 2.77 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 58 2.79 50 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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 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 2.80 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 2.80 62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 63 0.167 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 36 2.80 41 2.80 38 2.81 65 0.479 0.353 0.329- 69 0.98 66 1.57 67 2.23 66 0.399 0.513 0.317- 69 0.99 65 1.57 67 2.23 49 2.62 67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70 68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65 69 0.390 0.440 0.334- 65 0.98 66 0.99 70 0.167 0.424 0.314- 68 0.98 67 1.01 71 0.533 0.467 0.405- 72 0.285 0.596 0.428- 73 0.407 0.465 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 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666369340 0.666626770 0.999414700 0.416501680 0.916491320 0.999403620 0.416493210 0.666634050 0.999408630 0.166428280 0.916606380 0.999283220 0.916435800 0.416517150 0.999487340 0.916338370 0.166528550 0.999310610 0.666494160 0.416504680 0.999301960 0.166399360 0.166579060 0.999474680 0.916340720 0.916757090 0.999317890 0.916364750 0.666669080 0.999461290 0.666460680 0.916594830 0.999317540 0.166424240 0.666666140 0.999440520 0.666643840 0.166489220 0.999307210 0.416551610 0.416537000 0.999442560 0.416551040 0.166491740 0.999468790 0.166430280 0.416558190 0.999413300 0.749922230 0.749620150 0.078370150 0.749949530 0.499908870 0.078344920 0.499902930 0.749781310 0.078517010 0.000382360 0.499483410 0.078772890 0.499716680 0.999797370 0.078358880 0.249475190 0.250258730 0.078721050 0.249987760 0.999893770 0.078311340 0.000368890 0.250276770 0.078583640 0.499846190 0.499959100 0.078287200 0.249935560 0.749864770 0.078314290 0.249586140 0.499585940 0.078590160 0.000153670 0.749183070 0.078413050 0.750140650 0.249658200 0.078337200 0.749882310 0.999967390 0.078327240 0.499205650 0.250070490 0.078407140 0.999800800 0.000033410 0.078271470 0.332378020 0.332980770 0.156324560 0.083946410 0.582067470 0.156531690 0.084260810 0.333402420 0.156931770 0.833400500 0.582773450 0.155967840 0.583838550 0.082903920 0.155708120 0.583826980 0.832755000 0.155829200 0.333704820 0.082318820 0.155894710 0.833810270 0.832855450 0.155652500 0.583744930 0.582327250 0.155929970 0.584297690 0.332041790 0.155457680 0.333596870 0.583159320 0.155679320 0.833980870 0.332441980 0.155722520 0.333369530 0.832746670 0.155862760 0.083268550 0.082989100 0.155684590 0.083019380 0.833164720 0.155550650 0.833656880 0.082711690 0.156022110 0.419594360 0.415115230 0.233308470 0.419234240 0.163150720 0.234625510 0.167465710 0.414672280 0.236806600 0.667868560 0.165062180 0.235271110 0.167425640 0.667295970 0.234486880 0.917282110 0.915637040 0.234985360 0.915601570 0.666978450 0.234782920 0.667620820 0.915218340 0.234905670 0.167670410 0.163243610 0.234758560 0.915393060 0.415562470 0.234847770 0.917251930 0.165242640 0.235019960 0.667644670 0.415332850 0.235085170 0.417735610 0.914653970 0.234951100 0.417666480 0.665471170 0.235423140 0.167462870 0.915228820 0.234859870 0.666935890 0.665538780 0.235032600 0.478705630 0.353263070 0.329362790 0.398612050 0.512828170 0.317004220 0.250879730 0.432741880 0.322609240 0.085735530 0.515086770 0.320803150 0.389801720 0.439803960 0.333651590 0.167169300 0.424342990 0.314145210 0.533426400 0.467345590 0.405016930 0.285107260 0.596254330 0.427948510 0.407287670 0.465014320 0.416157570 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 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66636934 0.66662677 0.99941470 0.41650168 0.91649132 0.99940362 0.41649321 0.66663405 0.99940863 0.16642828 0.91660638 0.99928322 0.91643580 0.41651715 0.99948734 0.91633837 0.16652855 0.99931061 0.66649416 0.41650468 0.99930196 0.16639936 0.16657906 0.99947468 0.91634072 0.91675709 0.99931789 0.91636475 0.66666908 0.99946129 0.66646068 0.91659483 0.99931754 0.16642424 0.66666614 0.99944052 0.66664384 0.16648922 0.99930721 0.41655161 0.41653700 0.99944256 0.41655104 0.16649174 0.99946879 0.16643028 0.41655819 0.99941330 0.74992223 0.74962015 0.07837015 0.74994953 0.49990887 0.07834492 0.49990293 0.74978131 0.07851701 0.00038236 0.49948341 0.07877289 0.49971668 0.99979737 0.07835888 0.24947519 0.25025873 0.07872105 0.24998776 0.99989377 0.07831134 0.00036889 0.25027677 0.07858364 0.49984619 0.49995910 0.07828720 0.24993556 0.74986477 0.07831429 0.24958614 0.49958594 0.07859016 0.00015367 0.74918307 0.07841305 0.75014065 0.24965820 0.07833720 0.74988231 0.99996739 0.07832724 0.49920565 0.25007049 0.07840714 0.99980080 0.00003341 0.07827147 0.33237802 0.33298077 0.15632456 0.08394641 0.58206747 0.15653169 0.08426081 0.33340242 0.15693177 0.83340050 0.58277345 0.15596784 0.58383855 0.08290392 0.15570812 0.58382698 0.83275500 0.15582920 0.33370482 0.08231882 0.15589471 0.83381027 0.83285545 0.15565250 0.58374493 0.58232725 0.15592997 0.58429769 0.33204179 0.15545768 0.33359687 0.58315932 0.15567932 0.83398087 0.33244198 0.15572252 0.33336953 0.83274667 0.15586276 0.08326855 0.08298910 0.15568459 0.08301938 0.83316472 0.15555065 0.83365688 0.08271169 0.15602211 0.41959436 0.41511523 0.23330847 0.41923424 0.16315072 0.23462551 0.16746571 0.41467228 0.23680660 0.66786856 0.16506218 0.23527111 0.16742564 0.66729597 0.23448688 0.91728211 0.91563704 0.23498536 0.91560157 0.66697845 0.23478292 0.66762082 0.91521834 0.23490567 0.16767041 0.16324361 0.23475856 0.91539306 0.41556247 0.23484777 0.91725193 0.16524264 0.23501996 0.66764467 0.41533285 0.23508517 0.41773561 0.91465397 0.23495110 0.41766648 0.66547117 0.23542314 0.16746287 0.91522882 0.23485987 0.66693589 0.66553878 0.23503260 0.47870563 0.35326307 0.32936279 0.39861205 0.51282817 0.31700422 0.25087973 0.43274188 0.32260924 0.08573553 0.51508677 0.32080315 0.38980172 0.43980396 0.33365159 0.16716930 0.42434299 0.31414521 0.53342640 0.46734559 0.40501693 0.28510726 0.59625433 0.42794851 0.40728767 0.46501432 0.41615757 position of ions in cartesian coordinates (Angst): 11.08338234 6.40064161 29.03540572 9.69823623 8.79972534 29.03508382 8.31307105 6.40071151 29.03522938 6.92633529 8.80083009 29.03158591 12.46937400 3.99920484 29.03751609 11.08249451 1.59893004 29.03238166 9.69822692 3.99908510 29.03213036 2.76827574 1.59941501 29.03714829 15.24137494 8.80227714 29.03259316 13.85529099 6.40104785 29.03675928 12.47008045 8.80071919 29.03258299 5.54075929 6.40101962 29.03615586 8.31393822 1.59855241 29.03228288 6.92731804 3.99939543 29.03621512 5.54119833 1.59857661 29.03697717 4.15436534 3.99959888 29.03536505 12.46979452 7.19750562 2.27684174 11.08583521 4.79989352 2.27610875 9.69874894 7.19905300 2.28110837 2.77310048 4.79580845 2.28854231 11.08263553 9.59959146 2.27651432 4.15320322 2.40286846 2.28703623 8.31445036 9.60051705 2.27513317 1.39148660 2.40304167 2.28304414 8.31324295 4.80037581 2.27443184 6.92784838 7.19985435 2.27521887 5.53656622 4.79679290 2.28323356 4.15476258 7.19330898 2.27808809 9.70070207 2.39710245 2.27588446 13.85713933 9.60122391 2.27559510 6.92089634 2.40106107 2.27791639 11.08487665 0.00032079 2.27397485 5.53090409 3.19712719 4.54160523 4.15736734 5.58874236 4.54762285 2.78239080 3.20117568 4.55924614 12.47040342 5.59552085 4.53124165 6.93253332 0.79600506 4.52369616 11.08916699 7.99572796 4.52721382 4.15608221 0.79038720 4.52911705 13.86126355 7.99669244 4.52208026 9.70002361 5.59123665 4.53014144 8.31870708 3.18811154 4.51642027 6.93126963 5.59922580 4.52285945 11.08913795 3.19195398 4.52411451 8.31232412 7.99564798 4.52818882 1.38323601 0.79682292 4.52301255 5.53903449 7.99966190 4.51912128 9.70117854 0.79415935 4.53281832 6.95317119 3.98574425 6.77817335 5.55242593 1.56649768 6.81643654 4.15539061 3.98149125 6.87980246 8.31960584 1.58485063 6.83519277 5.55535314 6.40706696 6.81240900 15.24560309 8.79152294 6.82689105 13.84854466 6.40401828 6.82100968 12.47531231 8.78750277 6.82457586 2.76387784 1.56738956 6.82030196 12.45252103 3.99003844 6.82289373 11.08549468 1.58658333 6.82789626 9.70448653 3.98783373 6.82979077 9.70173143 8.78208395 6.82589571 8.31963261 6.38954607 6.83960961 6.93016925 8.78760340 6.82324526 11.08363241 6.39019523 6.82826348 7.26565758 3.39186844 9.56878285 7.26220922 4.92393866 9.20973660 5.18036142 4.15498718 9.37257594 3.80589898 4.94562469 9.32010468 6.75972391 4.22279400 9.69338282 4.20571343 4.07434493 9.12667547 8.50475202 4.48723598 11.76671795 6.46626171 5.72495802 12.43293561 7.09334126 4.46485221 12.09038039 -------------------------------------------------------------------------------------------------------- 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 4759 (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) : 0.4216194E+04 (-0.2538181E+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 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.617063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796307 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399896.44030031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68701177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00024964 eigenvalues EBANDS = 2458.36236480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.19416766 eV energy without entropy = 4216.19391802 energy(sigma->0) = 4216.19408445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4322313E+04 (-0.3923894E+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 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.617063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796307 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399896.44030031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68701177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00283595 eigenvalues EBANDS = -1863.94746623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.11874895 eV energy without entropy = -106.11591300 energy(sigma->0) = -106.11780363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3211412E+03 (-0.3003643E+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 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.617063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796307 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399896.44030031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68701177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01406164 eigenvalues EBANDS = -2185.10551906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.25990420 eV energy without entropy = -427.27396584 energy(sigma->0) = -427.26459141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8426396E+01 (-0.8330674E+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 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.617063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796307 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399896.44030031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68701177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01481450 eigenvalues EBANDS = -2193.53266796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.68630024 eV energy without entropy = -435.70111474 energy(sigma->0) = -435.69123841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2854319E+00 (-0.2847495E+00) number of electron 674.0000013 magnetization 69.8797180 augmentation part 188.3681557 magnetization 53.6137367 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.617063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10003E+02 rms(broyden)= 0.10003E+02 rms(prec ) = 0.10077E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796307 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399896.44030031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68701177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01484675 eigenvalues EBANDS = -2193.81813208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97173210 eV energy without entropy = -435.98657886 energy(sigma->0) = -435.97668102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4867461E+02 (-0.1091261E+02) number of electron 674.0000014 magnetization 66.9626946 augmentation part 199.4627058 magnetization 50.7594274 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.763191 electrons x Angstroem Tr[quadrupol] -14387.238346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017040 eV added-field ion interaction 16.067113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71608E+01 rms(broyden)= 0.71602E+01 rms(prec ) = 0.76037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.70225885 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399038.59748358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75952388 PAW double counting = 52112.86009460 -50404.88955808 entropy T*S EENTRO = 0.02724712 eigenvalues EBANDS = -2934.24415493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29711715 eV energy without entropy = -387.32436427 energy(sigma->0) = -387.30619952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.3544292E+03 (-0.3800941E+02) number of electron 674.0000013 magnetization 65.3290555 augmentation part 182.9366755 magnetization 46.2620773 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.052634 electrons x Angstroem Tr[quadrupol] -14408.177640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.071760 eV added-field ion interaction -145.482203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13989E+02 rms(broyden)= 0.13989E+02 rms(prec ) = 0.18606E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6410 1.1094 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.09822323 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399959.58792221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28945744 PAW double counting = 56248.80750436 -54575.57887687 entropy T*S EENTRO = -0.00701800 eigenvalues EBANDS = -2162.83263326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -741.72631030 eV energy without entropy = -741.71929231 energy(sigma->0) = -741.72397097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) : 0.2402223E+03 (-0.1162463E+02) number of electron 674.0000014 magnetization 62.5719843 augmentation part 196.4652634 magnetization 50.2208605 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.761599 electrons x Angstroem Tr[quadrupol] -14406.428532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.223116 eV added-field ion interaction 82.857500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91086E+01 rms(broyden)= 0.91083E+01 rms(prec ) = 0.10507E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.4432 0.3532 0.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.28657011 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399637.74908981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.70141590 PAW double counting = 58275.69862135 -56627.56400511 entropy T*S EENTRO = -0.01201667 eigenvalues EBANDS = -2448.95051077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.50405999 eV energy without entropy = -501.49204332 energy(sigma->0) = -501.50005443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.1037491E+03 (-0.6919118E+01) number of electron 674.0000014 magnetization 60.3720910 augmentation part 201.6315928 magnetization 47.5184619 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.318001 electrons x Angstroem Tr[quadrupol] -14384.049212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002958 eV added-field ion interaction 6.694729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50079E+01 rms(broyden)= 0.50077E+01 rms(prec ) = 0.62605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.7456 0.5677 0.4100 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.34395682 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399001.23231570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99181574 PAW double counting = 60962.30098177 -59343.19877178 entropy T*S EENTRO = 0.01641372 eigenvalues EBANDS = -2881.06203645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.75500089 eV energy without entropy = -397.77141461 energy(sigma->0) = -397.76047213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.2493848E+01 (-0.4450932E+01) number of electron 674.0000014 magnetization 58.7510853 augmentation part 200.3231616 magnetization 44.1527671 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.864833 electrons x Angstroem Tr[quadrupol] -14401.250868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101739 eV added-field ion interaction -44.823467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49626E+01 rms(broyden)= 0.49621E+01 rms(prec ) = 0.69313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.9098 0.6886 0.1297 0.3489 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.72697986 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399443.38661289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86654948 PAW double counting = 61434.48446712 -59808.73565912 entropy T*S EENTRO = -0.02003031 eigenvalues EBANDS = -2396.26949818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.24884904 eV energy without entropy = -400.22881873 energy(sigma->0) = -400.24217227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1090428E+02 (-0.2420099E+01) number of electron 674.0000015 magnetization 56.9148018 augmentation part 199.6443472 magnetization 41.4266121 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.185026 electrons x Angstroem Tr[quadrupol] -14413.249382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001002 eV added-field ion interaction -6.103471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46672E+01 rms(broyden)= 0.46670E+01 rms(prec ) = 0.60832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 2.2122 0.7588 0.3935 0.3935 0.1340 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54771291 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399710.41513780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50734529 PAW double counting = 61903.14059764 -60278.34602748 entropy T*S EENTRO = 0.00640664 eigenvalues EBANDS = -2158.87042228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.34457008 eV energy without entropy = -389.35097672 energy(sigma->0) = -389.34670563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.1409893E+02 (-0.8144023E+00) number of electron 674.0000014 magnetization 56.0116697 augmentation part 200.6045102 magnetization 40.6552677 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.557642 electrons x Angstroem Tr[quadrupol] -14403.992461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009097 eV added-field ion interaction 21.722601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27511E+01 rms(broyden)= 0.27502E+01 rms(prec ) = 0.34119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6363 2.0571 0.6787 0.6787 0.3416 0.3416 0.1322 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.36568931 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399506.00750974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39472902 PAW double counting = 62701.87491507 -61086.74158103 entropy T*S EENTRO = -0.00680353 eigenvalues EBANDS = -2365.21002965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.24563555 eV energy without entropy = -375.23883202 energy(sigma->0) = -375.24336771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) : 0.5321141E-01 (-0.2740462E+00) number of electron 674.0000014 magnetization 55.3953873 augmentation part 200.8970470 magnetization 39.4478017 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.657855 electrons x Angstroem Tr[quadrupol] -14400.547774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012661 eV added-field ion interaction 17.775129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23207E+01 rms(broyden)= 0.23207E+01 rms(prec ) = 0.29722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5875 2.0584 0.5976 0.5976 0.3776 0.3776 0.3625 0.1329 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.41465383 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399431.58447400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81570470 PAW double counting = 62329.79879731 -60711.32479226 entropy T*S EENTRO = -0.00631180 eigenvalues EBANDS = -2438.39095692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19242414 eV energy without entropy = -375.18611234 energy(sigma->0) = -375.19032021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10104 total energy-change (2. order) : 0.6527048E+00 (-0.1158768E+00) number of electron 674.0000014 magnetization 54.1323321 augmentation part 200.9219797 magnetization 38.2098846 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.625389 electrons x Angstroem Tr[quadrupol] -14398.652724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011442 eV added-field ion interaction 22.495711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15296E+01 rms(broyden)= 0.15295E+01 rms(prec ) = 0.18220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5998 2.1037 0.7128 0.7128 0.5938 0.3614 0.3614 0.1326 0.2101 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.13645467 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399386.68498201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03472923 PAW double counting = 62298.73551941 -60679.88708280 entropy T*S EENTRO = -0.01267273 eigenvalues EBANDS = -2485.94664006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.53971930 eV energy without entropy = -374.52704656 energy(sigma->0) = -374.53549505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.3174923E+01 (-0.1159743E+00) number of electron 674.0000014 magnetization 52.0952261 augmentation part 201.0155874 magnetization 36.0724295 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.615035 electrons x Angstroem Tr[quadrupol] -14394.418689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011066 eV added-field ion interaction 16.618140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11897E+01 rms(prec ) = 0.13021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 2.0700 0.8820 0.8820 0.5580 0.5580 0.3503 0.3503 0.1327 0.2160 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.25925947 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399313.17064990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89429907 PAW double counting = 62388.65520107 -60770.87406152 entropy T*S EENTRO = -0.00444414 eigenvalues EBANDS = -2552.55920088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71464183 eV energy without entropy = -377.71019769 energy(sigma->0) = -377.71316045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) :-0.6215769E+01 (-0.1379911E+00) number of electron 674.0000014 magnetization 49.9400405 augmentation part 200.9135008 magnetization 34.9311628 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.663831 electrons x Angstroem Tr[quadrupol] -14393.744798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012892 eV added-field ion interaction 37.742900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15837E+01 rms(broyden)= 0.15836E+01 rms(prec ) = 0.19582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6253 1.7687 1.0603 1.0603 0.7154 0.7154 0.3425 0.3425 0.3286 0.1327 0.2214 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.38219429 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399297.99163702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.76095050 PAW double counting = 62347.88048376 -60729.14686384 entropy T*S EENTRO = -0.02347065 eigenvalues EBANDS = -2592.87702248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.93041043 eV energy without entropy = -383.90693978 energy(sigma->0) = -383.92258688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10809 total energy-change (2. order) :-0.2805573E+01 (-0.1255425E+00) number of electron 674.0000014 magnetization 47.8433660 augmentation part 200.5816044 magnetization 32.2614990 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.623777 electrons x Angstroem Tr[quadrupol] -14394.486895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011383 eV added-field ion interaction 26.159956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11781E+01 rms(broyden)= 0.11780E+01 rms(prec ) = 0.14820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6532 1.7286 1.7286 0.9249 0.7020 0.7020 0.5932 0.3433 0.3433 0.1327 0.2426 0.2089 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.80075817 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399345.03696537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.14305249 PAW double counting = 62189.22907080 -60567.66685900 entropy T*S EENTRO = -0.00727605 eigenvalues EBANDS = -2538.28271912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73598308 eV energy without entropy = -386.72870703 energy(sigma->0) = -386.73355773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3550868E+01 (-0.9496834E-01) number of electron 674.0000014 magnetization 44.6986030 augmentation part 200.3644797 magnetization 29.9031092 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.627562 electrons x Angstroem Tr[quadrupol] -14395.418786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011522 eV added-field ion interaction 20.701445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86892E+00 rms(broyden)= 0.86890E+00 rms(prec ) = 0.10428E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 1.9637 1.9637 1.0032 0.6869 0.6869 0.6911 0.3498 0.3498 0.3277 0.1327 0.2328 0.2102 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.34210905 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399377.30271330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.44467280 PAW double counting = 62179.94172513 -60557.64406327 entropy T*S EENTRO = -0.01083077 eigenvalues EBANDS = -2502.14270582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.28685119 eV energy without entropy = -390.27602042 energy(sigma->0) = -390.28324093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.4393664E+01 (-0.1036061E+00) number of electron 674.0000014 magnetization 41.9028477 augmentation part 200.3616006 magnetization 28.0030273 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.683819 electrons x Angstroem Tr[quadrupol] -14395.499444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013680 eV added-field ion interaction 20.516928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68581E+00 rms(broyden)= 0.68580E+00 rms(prec ) = 0.78939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.0912 2.0912 0.7242 0.7242 0.8863 0.8863 0.5266 0.3496 0.3496 0.3304 0.1327 0.2344 0.2108 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15543352 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399377.86501873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.26115421 PAW double counting = 62230.50886799 -60608.87152901 entropy T*S EENTRO = -0.01219503 eigenvalues EBANDS = -2501.94218330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.68051535 eV energy without entropy = -394.66832032 energy(sigma->0) = -394.67645034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) :-0.2907308E+01 (-0.7713525E-01) number of electron 674.0000014 magnetization 38.1334447 augmentation part 200.4301373 magnetization 25.2595683 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.723704 electrons x Angstroem Tr[quadrupol] -14395.871868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015323 eV added-field ion interaction 34.669246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66706E+00 rms(broyden)= 0.66705E+00 rms(prec ) = 0.75485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.2139 2.2139 1.0464 1.0464 0.7501 0.7501 0.4775 0.4775 0.3468 0.3468 0.1327 0.3001 0.2292 0.2101 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.30610973 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399366.78023156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.25943164 PAW double counting = 62231.27723856 -60610.11160665 entropy T*S EENTRO = -0.01697370 eigenvalues EBANDS = -2527.60674636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.58782335 eV energy without entropy = -397.57084965 energy(sigma->0) = -397.58216545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11872 total energy-change (2. order) :-0.3243201E+01 (-0.1269104E+00) number of electron 674.0000014 magnetization 35.3065767 augmentation part 200.4541507 magnetization 23.9049125 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.713224 electrons x Angstroem Tr[quadrupol] -14396.161436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014882 eV added-field ion interaction 36.295207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65708E+00 rms(broyden)= 0.65707E+00 rms(prec ) = 0.73868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 2.7311 2.0718 1.1927 1.1927 0.7278 0.7278 0.5753 0.5753 0.3471 0.3471 0.1327 0.3348 0.1865 0.2103 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.93251051 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399363.13935260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10799163 PAW double counting = 62191.64661784 -60570.58498197 entropy T*S EENTRO = -0.01629479 eigenvalues EBANDS = -2533.86246995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.83102433 eV energy without entropy = -400.81472954 energy(sigma->0) = -400.82559273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.2354552E+01 (-0.7149262E-01) number of electron 674.0000014 magnetization 30.1359515 augmentation part 200.3719001 magnetization 19.7438285 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.670582 electrons x Angstroem Tr[quadrupol] -14396.534429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013156 eV added-field ion interaction 32.124425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61983E+00 rms(broyden)= 0.61982E+00 rms(prec ) = 0.70662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 3.9937 2.1668 1.3924 1.3924 0.7109 0.7109 0.6898 0.6898 0.3480 0.3480 0.3935 0.1327 0.2930 0.2352 0.2096 0.1861 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.76345485 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399370.68502994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.44790379 PAW double counting = 62145.45558199 -60524.17389812 entropy T*S EENTRO = -0.01367820 eigenvalues EBANDS = -2523.06486573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18557637 eV energy without entropy = -403.17189817 energy(sigma->0) = -403.18101697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12609 total energy-change (2. order) :-0.4136301E+01 (-0.1775600E+00) number of electron 674.0000014 magnetization 26.4756050 augmentation part 200.1627457 magnetization 18.1472655 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.502362 electrons x Angstroem Tr[quadrupol] -14397.758767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007383 eV added-field ion interaction 21.068042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72117E+00 rms(broyden)= 0.72116E+00 rms(prec ) = 0.87767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 4.9498 2.2867 1.4485 1.4485 0.7148 0.7148 0.7119 0.7119 0.4678 0.3478 0.3478 0.1327 0.3141 0.3141 0.2288 0.2106 0.1867 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.71284465 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399398.64642663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.45369761 PAW double counting = 62031.60900414 -60409.61211795 entropy T*S EENTRO = -0.02564173 eigenvalues EBANDS = -2485.89819200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.32187692 eV energy without entropy = -407.29623519 energy(sigma->0) = -407.31332968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.1928879E+01 (-0.7679221E-01) number of electron 674.0000014 magnetization 24.3561437 augmentation part 200.0423679 magnetization 17.8404564 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.335722 electrons x Angstroem Tr[quadrupol] -14399.311614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003297 eV added-field ion interaction 12.076160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76422E+00 rms(broyden)= 0.76421E+00 rms(prec ) = 0.93628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 5.0518 2.3143 1.4585 1.4585 0.7158 0.7158 0.7149 0.7149 0.4673 0.3478 0.3478 0.3142 0.3142 0.1327 0.2277 0.2108 0.1870 0.1908 0.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.72504843 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399426.74144292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02860191 PAW double counting = 61944.01493036 -60321.61970010 entropy T*S EENTRO = -0.02314853 eigenvalues EBANDS = -2449.72000027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25075612 eV energy without entropy = -409.22760758 energy(sigma->0) = -409.24303994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.6989813E+00 (-0.2247813E-01) number of electron 674.0000014 magnetization 23.7110839 augmentation part 199.9960669 magnetization 18.1451110 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.258462 electrons x Angstroem Tr[quadrupol] -14401.096404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001954 eV added-field ion interaction 20.093250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70040E+00 rms(broyden)= 0.70039E+00 rms(prec ) = 0.84720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8044 5.0606 2.3159 1.4595 1.4595 0.7154 0.7154 0.7147 0.7147 0.4633 0.3478 0.3478 0.3125 0.3125 0.1327 0.2279 0.2107 0.1870 0.1903 0.0998 0.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.74348127 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399444.83226652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43698020 PAW double counting = 61890.79904345 -60268.19322856 entropy T*S EENTRO = -0.02011086 eigenvalues EBANDS = -2439.96859136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94973739 eV energy without entropy = -409.92962653 energy(sigma->0) = -409.94303377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.3166426E+00 (-0.3263097E-02) number of electron 674.0000014 magnetization 23.3181864 augmentation part 199.9860760 magnetization 18.0599537 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.254273 electrons x Angstroem Tr[quadrupol] -14401.709561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001892 eV added-field ion interaction 25.078210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67982E+00 rms(broyden)= 0.67982E+00 rms(prec ) = 0.81370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7937 5.0762 2.3183 1.4608 1.4608 0.7143 0.7143 0.7149 0.7149 0.4639 0.3478 0.3478 0.2926 0.2926 0.3146 0.3146 0.1327 0.2277 0.2110 0.1870 0.1936 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.72850442 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399450.12521279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13518993 PAW double counting = 61878.70257727 -60256.06639857 entropy T*S EENTRO = -0.01947182 eigenvalues EBANDS = -2439.70652339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26637996 eV energy without entropy = -410.24690814 energy(sigma->0) = -410.25988935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) :-0.2038856E+00 (-0.1108333E-02) number of electron 674.0000014 magnetization 23.2804115 augmentation part 199.9793894 magnetization 18.2156384 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.252698 electrons x Angstroem Tr[quadrupol] -14401.902237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001868 eV added-field ion interaction 27.184744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67663E+00 rms(broyden)= 0.67663E+00 rms(prec ) = 0.80741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 5.0692 2.3173 1.4605 1.4605 0.7145 0.7145 0.7146 0.7146 0.2438 0.4597 0.3479 0.3479 0.2731 0.2731 0.3126 0.3126 0.1327 0.2279 0.2109 0.1870 0.1934 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.83506198 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399452.64351583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94011027 PAW double counting = 61871.77069866 -60249.12519450 entropy T*S EENTRO = -0.01879900 eigenvalues EBANDS = -2439.31358211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47026554 eV energy without entropy = -410.45146655 energy(sigma->0) = -410.46399921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.1092652E-01 (-0.2294201E-03) number of electron 674.0000014 magnetization 23.8911855 augmentation part 199.9784649 magnetization 18.8467711 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.262371 electrons x Angstroem Tr[quadrupol] -14402.005327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002014 eV added-field ion interaction 29.791037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67074E+00 rms(broyden)= 0.67074E+00 rms(prec ) = 0.79780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 5.1966 2.2661 1.1879 1.4780 1.4780 0.6919 0.6919 0.6693 0.6693 0.7006 0.7006 0.4669 0.3478 0.3478 0.3385 0.3082 0.1327 0.2304 0.2304 0.2098 0.1875 0.1855 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.44120928 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399452.77210992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92154236 PAW double counting = 61871.17176553 -60248.52731999 entropy T*S EENTRO = -0.01900595 eigenvalues EBANDS = -2441.78222836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48119206 eV energy without entropy = -410.46218611 energy(sigma->0) = -410.47485674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14120 total energy-change (2. order) :-0.1820388E-01 (-0.2886171E-02) number of electron 674.0000014 magnetization 25.7670108 augmentation part 199.9435615 magnetization 20.3897139 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.349859 electrons x Angstroem Tr[quadrupol] -14402.780612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003581 eV added-field ion interaction 40.768730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49912E+00 rms(broyden)= 0.49911E+00 rms(prec ) = 0.51568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 5.0772 3.2260 2.1918 1.4881 1.4881 0.8087 0.8087 0.7254 0.7254 0.7360 0.7360 0.4722 0.3479 0.3479 0.3679 0.1327 0.2992 0.2452 0.2452 0.2324 0.2096 0.1861 0.1883 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.41733480 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399461.66704740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84593919 PAW double counting = 61896.94085708 -60274.37578143 entropy T*S EENTRO = -0.02883708 eigenvalues EBANDS = -2443.71681610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49939594 eV energy without entropy = -410.47055886 energy(sigma->0) = -410.48978358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15663 total energy-change (2. order) :-0.6220375E+00 (-0.6943215E-02) number of electron 674.0000014 magnetization 28.4713145 augmentation part 199.9278061 magnetization 21.9892372 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.459314 electrons x Angstroem Tr[quadrupol] -14403.110886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006172 eV added-field ion interaction 53.523407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45808E+00 rms(broyden)= 0.45807E+00 rms(prec ) = 0.49004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 5.3790 5.2426 2.2228 1.4857 1.4857 0.7552 0.7552 0.7052 0.7052 0.7490 0.7490 0.4541 0.4208 0.4208 0.3480 0.3480 0.3169 0.3169 0.1327 0.2366 0.2366 0.2098 0.1860 0.1880 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.16942120 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399464.88292467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34271467 PAW double counting = 61935.99328686 -60313.49416312 entropy T*S EENTRO = -0.03078301 eigenvalues EBANDS = -2453.30394036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12143343 eV energy without entropy = -411.09065042 energy(sigma->0) = -411.11117243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16122 total energy-change (2. order) : 0.5247028E-01 (-0.1025059E-01) number of electron 674.0000014 magnetization 31.3620484 augmentation part 199.9341194 magnetization 23.3572640 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.493288 electrons x Angstroem Tr[quadrupol] -14401.739461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007119 eV added-field ion interaction 36.877208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50321E+00 rms(broyden)= 0.50320E+00 rms(prec ) = 0.57387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 6.6154 5.6862 2.2550 1.4852 1.4852 0.7260 0.7260 0.6867 0.6867 0.7229 0.7229 0.5709 0.5709 0.4623 0.3479 0.3479 0.3178 0.3178 0.1327 0.2356 0.2356 0.2100 0.1860 0.1882 0.2010 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.52227476 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399462.37785786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60685371 PAW double counting = 61973.58177472 -60351.13698651 entropy T*S EENTRO = -0.02020684 eigenvalues EBANDS = -2439.32977013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06896315 eV energy without entropy = -411.04875631 energy(sigma->0) = -411.06222754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15854 total energy-change (2. order) : 0.2153418E+00 (-0.8887916E-02) number of electron 674.0000014 magnetization 35.2789141 augmentation part 199.9358901 magnetization 25.9996184 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.544826 electrons x Angstroem Tr[quadrupol] -14400.564317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008684 eV added-field ion interaction 27.725578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55722E+00 rms(broyden)= 0.55721E+00 rms(prec ) = 0.65410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 7.9493 5.6025 2.2719 1.4865 1.4865 0.7316 0.7316 0.7088 0.7088 0.6934 0.6934 0.6192 0.6192 0.4832 0.3479 0.3479 0.3444 0.3058 0.1327 0.2363 0.2310 0.2310 0.2092 0.1881 0.1855 0.1811 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.36907981 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399456.78610053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11182488 PAW double counting = 62003.96579805 -60381.65060831 entropy T*S EENTRO = -0.00889178 eigenvalues EBANDS = -2435.93967846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85362134 eV energy without entropy = -410.84472955 energy(sigma->0) = -410.85065741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15969 total energy-change (2. order) : 0.7617208E+00 (-0.9926386E-02) number of electron 674.0000014 magnetization 26.2090811 augmentation part 199.9302841 magnetization 15.9200114 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.666704 electrons x Angstroem Tr[quadrupol] -14399.257465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013004 eV added-field ion interaction 25.971031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73527E+00 rms(broyden)= 0.73526E+00 rms(prec ) = 0.88172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 6.5877 3.9698 2.2352 1.4868 1.4868 0.9231 0.7274 0.7274 0.7136 0.7136 0.6938 0.6938 0.6100 0.6100 0.5607 0.3479 0.3479 0.3726 0.2967 0.2967 0.1327 0.2363 0.2363 0.2097 0.1866 0.1872 0.1872 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.61021270 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399444.75987867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27844411 PAW double counting = 62050.83539296 -60428.67053101 entropy T*S EENTRO = -0.00084284 eigenvalues EBANDS = -2446.46965277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09190052 eV energy without entropy = -410.09105768 energy(sigma->0) = -410.09161958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17635 total energy-change (2. order) :-0.1363731E+01 (-0.6399115E-01) number of electron 674.0000014 magnetization 16.0064849 augmentation part 199.9264887 magnetization 8.7789808 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.302432 electrons x Angstroem Tr[quadrupol] -14401.719119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002676 eV added-field ion interaction 6.366952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47243E+00 rms(broyden)= 0.47240E+00 rms(prec ) = 0.50640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0368 9.8758 2.3502 2.3502 2.1906 1.5334 1.5334 0.8546 0.8546 0.7813 0.7813 0.7629 0.7629 0.6975 0.6975 0.4452 0.4452 0.3479 0.3479 0.3354 0.3035 0.2849 0.1327 0.2353 0.2353 0.2097 0.1876 0.1859 0.1859 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01646227 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399477.51779588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26198369 PAW double counting = 61928.81413415 -60306.39640484 entropy T*S EENTRO = -0.02504299 eigenvalues EBANDS = -2393.69392274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45563135 eV energy without entropy = -411.43058836 energy(sigma->0) = -411.44728369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17893 total energy-change (2. order) :-0.1941067E+01 (-0.8699148E-01) number of electron 674.0000014 magnetization 8.4442430 augmentation part 199.9321904 magnetization 5.7367025 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.152972 electrons x Angstroem Tr[quadrupol] -14406.049863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction -2.764033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62988E+00 rms(broyden)= 0.62984E+00 rms(prec ) = 0.65146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 12.9568 2.3356 2.3356 2.1976 1.6208 1.6208 0.9938 0.9938 0.7551 0.7551 0.7191 0.7191 0.6779 0.6779 0.4541 0.4541 0.3479 0.3479 0.3782 0.1327 0.2955 0.2955 0.2410 0.2391 0.2391 0.2097 0.1877 0.1853 0.1853 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88746844 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399520.29115152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16734940 PAW double counting = 61772.59165964 -60149.96178574 entropy T*S EENTRO = 0.00068236 eigenvalues EBANDS = -2341.87587624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39669867 eV energy without entropy = -413.39738102 energy(sigma->0) = -413.39692612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17383 total energy-change (2. order) :-0.1492022E+01 (-0.3665716E-01) number of electron 674.0000014 magnetization 5.0090837 augmentation part 199.9524865 magnetization 3.5898884 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.458413 electrons x Angstroem Tr[quadrupol] -14408.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006148 eV added-field ion interaction -26.063608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44398E+00 rms(broyden)= 0.44396E+00 rms(prec ) = 0.48726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 14.6963 2.2300 2.2300 2.1796 1.6656 1.6656 1.0449 1.0449 0.7449 0.7449 0.6833 0.6833 0.6396 0.6396 0.5108 0.5108 0.3479 0.3479 0.4064 0.1327 0.2963 0.2963 0.2862 0.2366 0.2366 0.2097 0.1597 0.1879 0.1879 0.1851 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.58242991 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399553.62199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61628844 PAW double counting = 61675.79371437 -60052.99012131 entropy T*S EENTRO = 0.01472539 eigenvalues EBANDS = -2285.36871702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88872077 eV energy without entropy = -414.90344616 energy(sigma->0) = -414.89362923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15611 total energy-change (2. order) :-0.1905193E+00 (-0.7465864E-02) number of electron 674.0000014 magnetization 4.3290637 augmentation part 199.9601379 magnetization 3.4781423 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.599135 electrons x Angstroem Tr[quadrupol] -14410.333689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010502 eV added-field ion interaction -23.338912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37199E+00 rms(broyden)= 0.37198E+00 rms(prec ) = 0.43294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 15.1230 2.1832 2.1832 2.1495 1.6852 1.6852 1.0561 1.0561 0.7429 0.7429 0.6602 0.6602 0.5573 0.5573 0.5319 0.5319 0.3479 0.3479 0.3879 0.3879 0.3879 0.1327 0.2929 0.2842 0.2349 0.2349 0.2097 0.1596 0.1910 0.1882 0.1860 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.30277190 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399565.58702584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39282174 PAW double counting = 61654.55107368 -60031.77552500 entropy T*S EENTRO = 0.00742100 eigenvalues EBANDS = -2276.05573250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07924003 eV energy without entropy = -415.08666103 energy(sigma->0) = -415.08171370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) : 0.9725624E-02 (-0.1370119E-02) number of electron 674.0000014 magnetization 4.6857320 augmentation part 199.9731227 magnetization 4.0166607 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.612745 electrons x Angstroem Tr[quadrupol] -14410.752000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010984 eV added-field ion interaction -18.384464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34611E+00 rms(broyden)= 0.34611E+00 rms(prec ) = 0.40968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 16.5654 2.2365 2.2365 2.0246 1.8103 1.8103 1.2477 1.2477 0.8251 0.8251 0.7217 0.7217 0.6841 0.6841 0.6581 0.6581 0.4535 0.4535 0.3479 0.3479 0.3691 0.2999 0.2999 0.1327 0.2664 0.2355 0.2355 0.2097 0.1876 0.1855 0.1855 0.1596 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25673770 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399563.47307846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36678853 PAW double counting = 61670.61448074 -60048.01735537 entropy T*S EENTRO = 0.00635982 eigenvalues EBANDS = -2282.90840236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06951441 eV energy without entropy = -415.07587423 energy(sigma->0) = -415.07163435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14798 total energy-change (2. order) :-0.4229812E+00 (-0.3927303E-02) number of electron 674.0000014 magnetization 4.2766169 augmentation part 200.0140138 magnetization 3.5926575 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.558363 electrons x Angstroem Tr[quadrupol] -14410.366241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009121 eV added-field ion interaction -13.420910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27702E+00 rms(broyden)= 0.27702E+00 rms(prec ) = 0.32344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 18.4370 2.2604 2.2604 2.0581 2.0581 1.7105 1.3516 1.3516 0.9184 0.9184 0.7081 0.7081 0.7124 0.7124 0.6208 0.6208 0.4891 0.4891 0.3479 0.3479 0.4130 0.1327 0.3242 0.3076 0.2946 0.2499 0.2354 0.2354 0.2097 0.1876 0.1855 0.1855 0.1596 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.22215532 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399545.80942312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79106092 PAW double counting = 61733.83434505 -60111.80174043 entropy T*S EENTRO = 0.00545871 eigenvalues EBANDS = -2304.81930702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49249558 eV energy without entropy = -415.49795429 energy(sigma->0) = -415.49431515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14806 total energy-change (2. order) :-0.5688343E+00 (-0.3702674E-02) number of electron 674.0000014 magnetization 3.5711221 augmentation part 200.0539555 magnetization 2.9407007 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.524104 electrons x Angstroem Tr[quadrupol] -14410.182082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008036 eV added-field ion interaction -11.033732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21746E+00 rms(broyden)= 0.21745E+00 rms(prec ) = 0.24433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 19.4432 2.2156 2.2156 2.2046 2.2046 1.5082 1.3694 1.3694 0.9984 0.9984 0.7177 0.7177 0.7086 0.7086 0.6300 0.6300 0.5248 0.4614 0.4614 0.3479 0.3479 0.3371 0.3059 0.3059 0.1327 0.2700 0.2350 0.2350 0.2097 0.2230 0.1876 0.1855 0.1855 0.1597 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61041757 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399530.74579976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06560920 PAW double counting = 61776.63174899 -60155.03678787 entropy T*S EENTRO = 0.00416385 eigenvalues EBANDS = -2321.67563688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06132990 eV energy without entropy = -416.06549375 energy(sigma->0) = -416.06271785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12813 total energy-change (2. order) :-0.3685817E+00 (-0.1381457E-02) number of electron 674.0000014 magnetization 2.7406781 augmentation part 200.0727338 magnetization 2.2400172 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.520894 electrons x Angstroem Tr[quadrupol] -14409.439169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007938 eV added-field ion interaction -28.061878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17886E+00 rms(broyden)= 0.17886E+00 rms(prec ) = 0.19930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 20.3734 2.3196 2.3196 2.1265 2.1265 1.4096 1.4096 1.4546 1.0647 1.0647 0.7259 0.7259 0.6973 0.6973 0.6730 0.6730 0.5845 0.3479 0.3479 0.4379 0.4379 0.4140 0.3552 0.2954 0.2954 0.1327 0.2522 0.2356 0.2356 0.2097 0.1596 0.1876 0.1855 0.1855 0.1792 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.58236965 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399523.05192865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61819348 PAW double counting = 61786.50111732 -60165.06134836 entropy T*S EENTRO = 0.00508566 eigenvalues EBANDS = -2312.10835574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42991163 eV energy without entropy = -416.43499729 energy(sigma->0) = -416.43160685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12407 total energy-change (2. order) :-0.2173424E+00 (-0.1194642E-02) number of electron 674.0000014 magnetization 1.7463167 augmentation part 200.0894590 magnetization 1.3885162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.507829 electrons x Angstroem Tr[quadrupol] -14409.602322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007545 eV added-field ion interaction -18.266984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13855E+00 rms(broyden)= 0.13855E+00 rms(prec ) = 0.15796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 21.6923 2.5569 2.5569 2.0506 2.0506 1.5323 1.3958 1.3958 1.1416 1.1416 0.7260 0.7260 0.6779 0.6779 0.7257 0.7257 0.5706 0.5706 0.4708 0.4708 0.3479 0.3479 0.3670 0.3044 0.3044 0.1327 0.2826 0.2453 0.2357 0.2357 0.2097 0.1876 0.1855 0.1855 0.1597 0.1710 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.37765696 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399511.90086867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32924814 PAW double counting = 61790.49419562 -60169.15203546 entropy T*S EENTRO = 0.00370026 eigenvalues EBANDS = -2332.88410584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64725399 eV energy without entropy = -416.65095425 energy(sigma->0) = -416.64848741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) :-0.2570798E+00 (-0.1509153E-02) number of electron 674.0000014 magnetization 1.4776400 augmentation part 200.1165561 magnetization 1.3169127 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.476349 electrons x Angstroem Tr[quadrupol] -14408.600973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006638 eV added-field ion interaction -25.662122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12719E+00 rms(broyden)= 0.12719E+00 rms(prec ) = 0.15970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 22.1316 2.6695 2.6695 2.0542 2.0542 1.6302 1.3874 1.3874 1.1740 1.1740 0.7205 0.7205 0.6767 0.6767 0.7285 0.7285 0.6072 0.6072 0.4845 0.4845 0.3479 0.3479 0.4135 0.1327 0.3221 0.3141 0.3002 0.2715 0.2414 0.2360 0.2360 0.2097 0.1876 0.1855 0.1855 0.1596 0.1702 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.98342586 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399491.39244571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98519053 PAW double counting = 61793.09017049 -60171.83582653 entropy T*S EENTRO = 0.00211582 eigenvalues EBANDS = -2345.82191927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90433383 eV energy without entropy = -416.90644964 energy(sigma->0) = -416.90503910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) :-0.1644984E+00 (-0.8407964E-03) number of electron 674.0000014 magnetization 1.5647927 augmentation part 200.1309115 magnetization 1.4689086 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.421353 electrons x Angstroem Tr[quadrupol] -14407.716015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005194 eV added-field ion interaction -25.213667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10713E+00 rms(broyden)= 0.10713E+00 rms(prec ) = 0.14161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 22.2525 2.7443 2.7443 2.0631 2.0631 1.7476 1.4471 1.4471 1.2093 1.2093 0.7043 0.7043 0.6999 0.6999 0.7424 0.7424 0.7020 0.7020 0.5295 0.3479 0.3479 0.4403 0.4403 0.3671 0.3671 0.2962 0.2962 0.1327 0.2677 0.2436 0.2354 0.2354 0.2097 0.1876 0.1855 0.1855 0.1597 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.43332464 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399470.24707084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75917993 PAW double counting = 61802.50769047 -60181.31348625 entropy T*S EENTRO = 0.00155880 eigenvalues EBANDS = -2367.29498402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06883227 eV energy without entropy = -417.07039107 energy(sigma->0) = -417.06935187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.1645065E+00 (-0.1119780E-02) number of electron 674.0000014 magnetization 1.4886859 augmentation part 200.1419228 magnetization 1.3738273 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.332961 electrons x Angstroem Tr[quadrupol] -14406.702692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003243 eV added-field ion interaction -19.924338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72012E-01 rms(broyden)= 0.72007E-01 rms(prec ) = 0.88743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 22.4756 3.3456 2.3124 2.3124 2.0626 2.0626 1.3937 1.3937 1.2295 1.2295 0.9209 0.9209 0.7137 0.7137 0.6937 0.6937 0.6830 0.6830 0.5620 0.5620 0.4374 0.4374 0.3479 0.3479 0.3579 0.1327 0.3050 0.3050 0.2930 0.2581 0.2357 0.2357 0.2407 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.72460488 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399443.31731691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53803381 PAW double counting = 61816.83583555 -60195.69089829 entropy T*S EENTRO = 0.00159317 eigenvalues EBANDS = -2399.41014597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23333876 eV energy without entropy = -417.23493193 energy(sigma->0) = -417.23386982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13684 total energy-change (2. order) :-0.1849011E+00 (-0.2512135E-02) number of electron 674.0000014 magnetization 1.2890560 augmentation part 200.1621100 magnetization 1.1471945 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.191092 electrons x Angstroem Tr[quadrupol] -14405.228697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001068 eV added-field ion interaction -10.294619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80130E-01 rms(broyden)= 0.80118E-01 rms(prec ) = 0.96750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 22.5616 3.6688 2.5545 2.5545 2.0555 2.0555 1.5144 1.5144 1.0575 1.0575 1.0305 1.0170 0.7157 0.7157 0.6892 0.6892 0.6492 0.6492 0.6254 0.6254 0.4417 0.4417 0.3479 0.3479 0.3693 0.3491 0.1327 0.3005 0.3005 0.2812 0.2356 0.2356 0.2448 0.2448 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.35649881 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399402.35738817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28267540 PAW double counting = 61831.07198059 -60209.97054636 entropy T*S EENTRO = 0.00175514 eigenvalues EBANDS = -2449.88817024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41823985 eV energy without entropy = -417.41999498 energy(sigma->0) = -417.41882489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12714 total energy-change (2. order) :-0.4011198E-01 (-0.1465187E-02) number of electron 674.0000014 magnetization 1.1977424 augmentation part 200.1754385 magnetization 1.0421794 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.098935 electrons x Angstroem Tr[quadrupol] -14404.273624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -4.149150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12662E+00 rms(broyden)= 0.12662E+00 rms(prec ) = 0.17398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 22.4694 3.7431 2.6894 2.6894 2.0472 2.0472 1.5778 1.5778 1.0529 1.0529 1.0234 1.0234 0.7148 0.7148 0.6882 0.6882 0.6486 0.6486 0.6864 0.6864 0.4807 0.4744 0.4744 0.3479 0.3479 0.3683 0.3454 0.1327 0.2990 0.2990 0.2765 0.2476 0.2357 0.2357 0.2390 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50274979 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399376.80096197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21502197 PAW double counting = 61836.96920210 -60215.90078135 entropy T*S EENTRO = 0.00167492 eigenvalues EBANDS = -2481.53021228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45835183 eV energy without entropy = -417.46002675 energy(sigma->0) = -417.45891013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) : 0.1034569E+00 (-0.6303105E-03) number of electron 674.0000014 magnetization 0.9210221 augmentation part 200.1759122 magnetization 0.7586045 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.066112 electrons x Angstroem Tr[quadrupol] -14403.740874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -2.378084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12642E+00 rms(broyden)= 0.12641E+00 rms(prec ) = 0.17634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 22.4708 4.2813 2.7305 2.7305 2.0467 2.0467 1.6072 1.6072 1.1465 1.1465 1.0222 1.0222 0.7658 0.7658 0.7146 0.7146 0.7424 0.7424 0.6909 0.6909 0.5351 0.5089 0.4425 0.4425 0.3479 0.3479 0.3551 0.3346 0.1327 0.2988 0.2988 0.2765 0.2357 0.2357 0.2441 0.2401 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27397445 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399365.33363669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30657788 PAW double counting = 61841.52277529 -60220.47683566 entropy T*S EENTRO = 0.00166736 eigenvalues EBANDS = -2494.73437251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35489490 eV energy without entropy = -417.35656226 energy(sigma->0) = -417.35545069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.8821275E-01 (-0.7111145E-03) number of electron 674.0000014 magnetization 0.4052274 augmentation part 200.1777972 magnetization 0.2760637 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.031662 electrons x Angstroem Tr[quadrupol] -14402.959378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.044434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10774E+00 rms(broyden)= 0.10774E+00 rms(prec ) = 0.15204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 22.8437 4.9978 2.5805 2.5805 2.0548 2.0548 1.4932 1.4932 1.3035 1.2098 1.2098 1.0380 1.0380 0.7151 0.7151 0.6895 0.6895 0.7352 0.7352 0.7021 0.7021 0.5662 0.4477 0.4477 0.3479 0.3479 0.3729 0.1327 0.3534 0.3057 0.3014 0.3014 0.2723 0.2357 0.2357 0.2445 0.2396 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60772289 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399349.27453270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18411859 PAW double counting = 61846.33479551 -60225.31729933 entropy T*S EENTRO = 0.00158445 eigenvalues EBANDS = -2512.06445207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44310765 eV energy without entropy = -417.44469211 energy(sigma->0) = -417.44363580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.1190114E+00 (-0.3852165E-03) number of electron 674.0000014 magnetization -0.5384099 augmentation part 200.1892817 magnetization -0.5734558 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.012020 electrons x Angstroem Tr[quadrupol] -14402.243122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.360629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73952E-01 rms(broyden)= 0.73951E-01 rms(prec ) = 0.10388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 23.6009 3.4301 2.6510 1.9861 1.9861 1.6462 1.4837 1.4837 1.0710 1.0710 0.9945 0.8052 0.8052 0.6445 0.6445 0.7067 0.7067 0.3255 0.3255 0.5823 0.4615 0.4615 0.3868 0.3868 0.3489 0.3013 0.3013 0.2983 0.1689 0.1689 0.1651 0.1786 0.2066 0.1906 0.1879 0.2720 0.2371 0.2371 0.2449 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29155229 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399333.58150804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01291741 PAW double counting = 61847.70097532 -60226.72335726 entropy T*S EENTRO = 0.00135760 eigenvalues EBANDS = -2528.34901137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56211904 eV energy without entropy = -417.56347665 energy(sigma->0) = -417.56257158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12216 total energy-change (2. order) :-0.3631541E-01 (-0.6765494E-03) number of electron 674.0000014 magnetization -0.4869000 augmentation part 200.1928447 magnetization -0.3133125 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.075209 electrons x Angstroem Tr[quadrupol] -14402.552038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -2.480919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61513E-01 rms(broyden)= 0.61508E-01 rms(prec ) = 0.62670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 23.5828 3.4505 2.7249 1.9716 1.9716 2.0121 1.4324 1.4324 1.0662 1.0662 1.0595 0.8082 0.8082 0.6503 0.6503 0.6897 0.6897 0.5969 0.3342 0.3342 0.4910 0.4299 0.3841 0.3841 0.3539 0.3393 0.2968 0.2947 0.2947 0.1687 0.1687 0.1651 0.1780 0.1901 0.1879 0.2109 0.2669 0.2370 0.2370 0.2392 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17110175 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399339.27607930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95230937 PAW double counting = 61831.83857384 -60210.82551869 entropy T*S EENTRO = 0.00187585 eigenvalues EBANDS = -2520.54565226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59843446 eV energy without entropy = -417.60031030 energy(sigma->0) = -417.59905974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.5345364E-02 (-0.9714638E-04) number of electron 674.0000014 magnetization -0.2897217 augmentation part 200.1912906 magnetization -0.1252790 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.057840 electrons x Angstroem Tr[quadrupol] -14402.128436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -2.080541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50936E-01 rms(broyden)= 0.50936E-01 rms(prec ) = 0.52018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 23.5105 3.5542 2.9985 2.0028 2.0028 2.2928 1.4039 1.4039 1.0980 1.0980 0.9940 0.8379 0.8379 0.8339 0.8339 0.5783 0.5783 0.6221 0.6221 0.3329 0.3329 0.5111 0.5111 0.3824 0.3824 0.3582 0.3270 0.2993 0.2993 0.2920 0.1679 0.1679 0.1650 0.1775 0.1901 0.1879 0.2132 0.2704 0.2389 0.2389 0.2389 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57154727 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399331.99455185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93791563 PAW double counting = 61835.98555123 -60214.98493618 entropy T*S EENTRO = 0.00192838 eigenvalues EBANDS = -2528.20618931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60377982 eV energy without entropy = -417.60570821 energy(sigma->0) = -417.60442262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.2088138E-01 (-0.1305342E-03) number of electron 674.0000014 magnetization -0.2107426 augmentation part 200.1865658 magnetization -0.0864469 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.038239 electrons x Angstroem Tr[quadrupol] -14401.594024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.375475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36173E-01 rms(broyden)= 0.36173E-01 rms(prec ) = 0.37006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 23.5251 4.9057 3.1427 2.0098 2.0098 2.1151 1.3175 1.3175 1.1158 1.1158 1.3267 1.3047 0.8238 0.8238 0.5829 0.5829 0.7141 0.6554 0.6554 0.5185 0.5185 0.3151 0.3151 0.4300 0.3815 0.3815 0.3452 0.3065 0.2995 0.2995 0.1686 0.1686 0.1650 0.1767 0.1880 0.1896 0.2741 0.2408 0.2408 0.2186 0.2458 0.2458 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27666853 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399323.24786833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91504271 PAW double counting = 61843.10674047 -60222.12701784 entropy T*S EENTRO = 0.00161178 eigenvalues EBANDS = -2537.63479352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62466120 eV energy without entropy = -417.62627298 energy(sigma->0) = -417.62519846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.6173359E-01 (-0.1201951E-03) number of electron 674.0000014 magnetization -0.2588300 augmentation part 200.1840992 magnetization -0.1603117 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.017736 electrons x Angstroem Tr[quadrupol] -14401.047968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.637985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24861E-01 rms(broyden)= 0.24861E-01 rms(prec ) = 0.25173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 23.5947 6.3031 3.0709 2.0057 2.0057 1.8082 1.8082 1.4297 1.4297 1.0932 1.0932 1.1444 0.8185 0.8185 0.5967 0.5967 0.7325 0.6834 0.6834 0.5979 0.5416 0.3091 0.3091 0.4799 0.3951 0.3780 0.3475 0.3475 0.2976 0.2976 0.2960 0.1690 0.1690 0.1650 0.1768 0.1895 0.1880 0.2193 0.2668 0.2469 0.2469 0.2496 0.2444 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01419148 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399313.60095056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85067200 PAW double counting = 61847.34445898 -60226.37127000 entropy T*S EENTRO = 0.00146998 eigenvalues EBANDS = -2548.00992168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68639479 eV energy without entropy = -417.68786477 energy(sigma->0) = -417.68688478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.4615433E-01 (-0.3386733E-04) number of electron 674.0000014 magnetization -0.2944044 augmentation part 200.1860183 magnetization -0.1956326 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010294 electrons x Angstroem Tr[quadrupol] -14400.878858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.370278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24010E-01 rms(broyden)= 0.24010E-01 rms(prec ) = 0.25452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 19.9743 4.9969 2.2126 2.2126 2.5211 1.9763 1.4433 1.1097 1.1097 0.9396 0.9396 0.8721 0.8261 0.8261 0.6546 0.6546 0.2806 0.2806 0.5845 0.5845 0.4481 0.4481 0.4216 0.3768 0.3720 0.1654 0.1680 0.1724 0.1834 0.1868 0.2061 0.3345 0.3062 0.2986 0.2986 0.2731 0.2389 0.2439 0.2463 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28190529 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399309.84991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80026127 PAW double counting = 61846.46751074 -60225.48802989 entropy T*S EENTRO = 0.00146489 eigenvalues EBANDS = -2552.03070111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73254912 eV energy without entropy = -417.73401401 energy(sigma->0) = -417.73303742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.2427855E-01 (-0.2903712E-04) number of electron 674.0000014 magnetization -0.0965570 augmentation part 200.1881087 magnetization 0.0009033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.013679 electrons x Angstroem Tr[quadrupol] -14400.821989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.492028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22484E-01 rms(broyden)= 0.22484E-01 rms(prec ) = 0.22797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 19.6913 6.0211 2.1950 2.1950 2.5208 1.8845 1.8845 1.4386 1.1156 1.1156 0.8764 0.8764 0.8201 0.8201 0.6682 0.6682 0.2809 0.2809 0.5952 0.5952 0.5471 0.4290 0.4065 0.4065 0.3742 0.3588 0.1651 0.1677 0.1721 0.1825 0.1871 0.2066 0.3019 0.3019 0.2899 0.2899 0.2745 0.2394 0.2435 0.2435 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16015218 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.55563258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77422402 PAW double counting = 61842.38426745 -60221.38163673 entropy T*S EENTRO = 0.00151387 eigenvalues EBANDS = -2553.22467087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75682767 eV energy without entropy = -417.75834154 energy(sigma->0) = -417.75733229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.4698566E-01 (-0.4850303E-04) number of electron 674.0000014 magnetization -0.0503261 augmentation part 200.1850910 magnetization -0.0057016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006459 electrons x Angstroem Tr[quadrupol] -14400.569190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.232340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10894E-01 rms(broyden)= 0.10894E-01 rms(prec ) = 0.11504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 19.6630 6.7413 2.2067 2.2067 2.5340 2.0749 2.0749 1.4423 1.1691 1.1691 0.8882 0.8882 0.8016 0.8016 0.6917 0.6917 0.2897 0.2897 0.6060 0.6060 0.5337 0.4641 0.4641 0.3857 0.3857 0.3755 0.3573 0.1652 0.1675 0.1723 0.1826 0.1868 0.2048 0.3033 0.3003 0.2837 0.2837 0.2753 0.2386 0.2441 0.2441 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41984453 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399305.00118755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73189883 PAW double counting = 61844.12025814 -60223.11583285 entropy T*S EENTRO = 0.00138063 eigenvalues EBANDS = -2557.04513005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80381332 eV energy without entropy = -417.80519396 energy(sigma->0) = -417.80427353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.2739515E-01 (-0.1461588E-04) number of electron 674.0000014 magnetization -0.1212838 augmentation part 200.1842551 magnetization -0.0946152 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006333 electrons x Angstroem Tr[quadrupol] -14400.483973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.227811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92506E-02 rms(broyden)= 0.92503E-02 rms(prec ) = 0.11075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 20.5126 6.9914 2.1045 2.1045 2.5822 2.2171 2.2171 1.4429 1.1726 1.1726 0.9315 0.9315 0.9939 0.7421 0.7421 0.6951 0.6951 0.3031 0.3031 0.5550 0.5123 0.5123 0.4977 0.4101 0.4101 0.3732 0.3701 0.3409 0.1653 0.1678 0.1726 0.1827 0.1867 0.2054 0.3030 0.3009 0.2901 0.2761 0.2761 0.2386 0.2441 0.2441 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42437390 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399303.98419399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70761885 PAW double counting = 61844.42411499 -60223.42040230 entropy T*S EENTRO = 0.00131461 eigenvalues EBANDS = -2558.06898954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83120847 eV energy without entropy = -417.83252308 energy(sigma->0) = -417.83164668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9965 total energy-change (2. order) :-0.1980403E-01 (-0.1489038E-04) number of electron 674.0000014 magnetization -0.1352312 augmentation part 200.1853741 magnetization -0.0996653 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.013832 electrons x Angstroem Tr[quadrupol] -14400.455077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.538824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84517E-02 rms(broyden)= 0.84515E-02 rms(prec ) = 0.86475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 20.7163 7.1642 2.1399 2.1399 2.5819 2.2580 2.2580 1.5965 1.3696 1.1730 1.1730 0.8507 0.8507 0.6919 0.6919 0.7480 0.7480 0.6550 0.6550 0.2917 0.2917 0.5528 0.4988 0.4988 0.3863 0.3863 0.3738 0.3658 0.1653 0.1679 0.1729 0.1828 0.1868 0.2056 0.3113 0.3113 0.3014 0.2916 0.2712 0.2712 0.2386 0.2441 0.2441 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11335592 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399303.87010137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68638759 PAW double counting = 61843.14918907 -60222.14981815 entropy T*S EENTRO = 0.00136407 eigenvalues EBANDS = -2557.86634463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85101250 eV energy without entropy = -417.85237658 energy(sigma->0) = -417.85146719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9007 total energy-change (2. order) :-0.4812025E-02 (-0.7616251E-05) number of electron 674.0000014 magnetization -0.0607024 augmentation part 200.1860113 magnetization -0.0233705 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.019959 electrons x Angstroem Tr[quadrupol] -14400.462116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.777481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83321E-02 rms(broyden)= 0.83320E-02 rms(prec ) = 0.86713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 13.6950 8.0435 2.5791 2.5791 1.9932 1.3995 1.3995 1.4752 1.0717 1.0717 0.8471 0.8471 0.6421 0.6421 0.7096 0.7096 0.2564 0.2564 0.5904 0.5904 0.5633 0.4349 0.3953 0.3700 0.3700 0.3640 0.1650 0.1670 0.1741 0.1872 0.1821 0.3162 0.3089 0.2981 0.2712 0.2676 0.2557 0.2396 0.2451 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87469326 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399304.36448699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68072895 PAW double counting = 61842.49190338 -60221.49622958 entropy T*S EENTRO = 0.00137402 eigenvalues EBANDS = -2557.12876256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85582453 eV energy without entropy = -417.85719854 energy(sigma->0) = -417.85628253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9289 total energy-change (2. order) :-0.2105141E-02 (-0.5731358E-05) number of electron 674.0000014 magnetization -0.0586862 augmentation part 200.1852863 magnetization -0.0402531 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.020532 electrons x Angstroem Tr[quadrupol] -14400.446877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.799804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47521E-02 rms(broyden)= 0.47519E-02 rms(prec ) = 0.52680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 13.5433 8.6429 2.7388 2.7388 1.9755 1.4170 1.4170 1.7608 1.1190 1.1190 0.8571 0.8571 0.6756 0.6756 0.7751 0.6954 0.2671 0.2671 0.5840 0.5840 0.5732 0.4534 0.3949 0.3742 0.3742 0.3712 0.1653 0.1668 0.1873 0.1785 0.1785 0.3264 0.3162 0.2991 0.2840 0.2566 0.2566 0.2710 0.2459 0.2392 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85236927 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399304.59230899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68083274 PAW double counting = 61843.17369169 -60222.18124725 entropy T*S EENTRO = 0.00132448 eigenvalues EBANDS = -2556.87754661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85792967 eV energy without entropy = -417.85925415 energy(sigma->0) = -417.85837116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7875 total energy-change (2. order) :-0.1460481E-02 (-0.3846143E-05) number of electron 674.0000014 magnetization -0.0172324 augmentation part 200.1850854 magnetization -0.0002159 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024697 electrons x Angstroem Tr[quadrupol] -14400.474536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.962070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40670E-02 rms(broyden)= 0.40669E-02 rms(prec ) = 0.44715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 13.7351 9.7708 2.8689 2.8689 1.9033 1.9033 1.3927 1.3927 1.1288 1.1288 0.8534 0.8534 0.9652 0.6549 0.6549 0.6617 0.6617 0.6009 0.6009 0.2577 0.2577 0.5212 0.4393 0.3758 0.3746 0.3627 0.3627 0.1667 0.1652 0.1804 0.1804 0.1871 0.3179 0.2993 0.2686 0.2686 0.2840 0.2709 0.2558 0.2465 0.2388 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69009789 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399305.45308557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68021314 PAW double counting = 61842.89939936 -60221.90837833 entropy T*S EENTRO = 0.00132473 eigenvalues EBANDS = -2555.85391636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85939015 eV energy without entropy = -417.86071488 energy(sigma->0) = -417.85983172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7652 total energy-change (2. order) :-0.1047217E-02 (-0.3038315E-05) number of electron 674.0000014 magnetization 0.0116111 augmentation part 200.1845520 magnetization 0.0179671 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.026586 electrons x Angstroem Tr[quadrupol] -14400.460755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.432268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33360E-02 rms(broyden)= 0.33359E-02 rms(prec ) = 0.42164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 13.6795 10.2081 2.9192 2.9192 1.9475 1.9475 1.4632 1.4632 1.2985 1.0790 1.0790 0.8606 0.8606 0.6515 0.6515 0.6818 0.6818 0.5973 0.5973 0.5218 0.2512 0.2512 0.4383 0.3844 0.3844 0.3759 0.3624 0.3476 0.1667 0.1652 0.1808 0.1808 0.1872 0.3152 0.2979 0.2802 0.2658 0.2658 0.2662 0.2662 0.2462 0.2389 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21989737 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399306.00274421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68183147 PAW double counting = 61843.04170961 -60222.05004515 entropy T*S EENTRO = 0.00130114 eigenvalues EBANDS = -2554.83734259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86043736 eV energy without entropy = -417.86173850 energy(sigma->0) = -417.86087108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6922 total energy-change (2. order) :-0.4488357E-03 (-0.1547341E-05) number of electron 674.0000014 magnetization -0.0078247 augmentation part 200.1843577 magnetization -0.0088393 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.027480 electrons x Angstroem Tr[quadrupol] -14400.465872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.398413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24856E-02 rms(broyden)= 0.24854E-02 rms(prec ) = 0.32911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 14.1627 10.4842 3.3997 2.7556 2.1584 1.4132 1.4132 1.8404 1.5424 1.1321 1.1321 0.8591 0.8591 0.7934 0.7934 0.6322 0.6322 0.6363 0.6111 0.6111 0.2397 0.2397 0.5216 0.4311 0.3795 0.3795 0.3800 0.1673 0.1652 0.1802 0.1802 0.1870 0.3567 0.3171 0.2948 0.2948 0.2984 0.2737 0.2651 0.2651 0.2459 0.2459 0.2393 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25375100 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399306.28847714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68319777 PAW double counting = 61843.05953249 -60222.06586839 entropy T*S EENTRO = 0.00130929 eigenvalues EBANDS = -2554.58928622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86088620 eV energy without entropy = -417.86219549 energy(sigma->0) = -417.86132263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6703 total energy-change (2. order) :-0.3145620E-03 (-0.8524253E-06) number of electron 674.0000014 magnetization -0.0106849 augmentation part 200.1847065 magnetization -0.0082690 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.029218 electrons x Angstroem Tr[quadrupol] -14400.483577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.399690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12074E-02 rms(broyden)= 0.12071E-02 rms(prec ) = 0.13852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 9.5888 10.0243 3.3905 2.5537 1.6445 1.6445 1.3839 1.3839 0.9397 0.9397 1.1454 0.8423 0.8423 0.6367 0.6367 0.6196 0.6196 0.5307 0.5307 0.5799 0.5488 0.1842 0.1842 0.4226 0.3860 0.1688 0.1650 0.1865 0.1865 0.3584 0.3182 0.3182 0.2925 0.2831 0.2713 0.2595 0.2388 0.2391 0.2482 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25247103 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399306.61859636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68283411 PAW double counting = 61842.64200543 -60221.64625757 entropy T*S EENTRO = 0.00130606 eigenvalues EBANDS = -2554.25991845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86120076 eV energy without entropy = -417.86250682 energy(sigma->0) = -417.86163611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5609 total energy-change (2. order) :-0.1549846E-03 (-0.2817781E-06) number of electron 674.0000014 magnetization -0.0152021 augmentation part 200.1846681 magnetization -0.0127628 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.030058 electrons x Angstroem Tr[quadrupol] -14400.492612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.439924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11317E-02 rms(broyden)= 0.11314E-02 rms(prec ) = 0.12869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 10.2939 10.0356 3.6315 2.5075 1.8078 1.8078 1.4649 0.9662 0.9662 1.1936 1.1936 0.8344 0.8344 0.6476 0.6476 0.6482 0.6070 0.6070 0.5709 0.5167 0.5167 0.1946 0.1946 0.4219 0.3863 0.1649 0.1690 0.1856 0.1856 0.3591 0.3256 0.3134 0.3134 0.2915 0.2767 0.2713 0.2589 0.2375 0.2394 0.2477 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21223527 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399306.86767666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68315214 PAW double counting = 61842.57810634 -60221.58154504 entropy T*S EENTRO = 0.00130703 eigenvalues EBANDS = -2553.97188983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86135575 eV energy without entropy = -417.86266277 energy(sigma->0) = -417.86179142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5020 total energy-change (2. order) :-0.1225346E-03 (-0.2284549E-06) number of electron 674.0000014 magnetization -0.0023868 augmentation part 200.1847590 magnetization 0.0008341 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.030790 electrons x Angstroem Tr[quadrupol] -14400.500445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.475026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97690E-03 rms(broyden)= 0.97660E-03 rms(prec ) = 0.10286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 10.2146 10.0133 3.9064 2.4689 2.1293 1.8056 1.4708 1.2130 1.2130 1.0225 1.0225 0.7793 0.7793 0.6405 0.6405 0.6907 0.6907 0.5376 0.5376 0.6057 0.5762 0.2039 0.2039 0.4227 0.3909 0.3697 0.3697 0.1648 0.1690 0.1894 0.1894 0.1862 0.3202 0.3202 0.2949 0.2822 0.2716 0.2602 0.2394 0.2421 0.2482 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17713241 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399307.07144148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68314811 PAW double counting = 61842.49120780 -60221.49402784 entropy T*S EENTRO = 0.00130149 eigenvalues EBANDS = -2553.73375377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86147828 eV energy without entropy = -417.86277978 energy(sigma->0) = -417.86191211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.1594178E-03 (-0.2593620E-06) number of electron 674.0000014 magnetization 0.0050262 augmentation part 200.1845684 magnetization 0.0051892 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031330 electrons x Angstroem Tr[quadrupol] -14400.510685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.500850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45025E-03 rms(broyden)= 0.44962E-03 rms(prec ) = 0.50540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 10.2892 10.0396 4.3125 2.3087 2.3087 1.7713 1.4406 1.3073 1.3073 1.0370 1.0370 0.9388 0.7704 0.7704 0.6212 0.6212 0.6622 0.6622 0.6244 0.5766 0.5322 0.5322 0.2000 0.2000 0.4182 0.3840 0.3675 0.1647 0.1690 0.1788 0.1852 0.1852 0.3194 0.3194 0.3071 0.2899 0.2789 0.2709 0.2569 0.2475 0.2462 0.2391 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15130762 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399307.40973804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68399900 PAW double counting = 61842.56982041 -60221.57192155 entropy T*S EENTRO = 0.00130635 eigenvalues EBANDS = -2553.37136649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86163770 eV energy without entropy = -417.86294405 energy(sigma->0) = -417.86207315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4452 total energy-change (2. order) :-0.1154283E-03 (-0.1747696E-06) number of electron 674.0000014 magnetization 0.0054311 augmentation part 200.1845583 magnetization 0.0037274 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031842 electrons x Angstroem Tr[quadrupol] -14400.521959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.525388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47860E-03 rms(broyden)= 0.47802E-03 rms(prec ) = 0.54550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 10.3540 10.3540 4.6603 2.2916 2.2916 1.8835 1.8835 1.4008 1.0751 1.0751 1.0507 1.0507 0.7610 0.7610 0.7891 0.7891 0.5741 0.5741 0.5654 0.5654 0.6199 0.5829 0.1961 0.1961 0.4614 0.4123 0.3847 0.3669 0.1647 0.1690 0.1746 0.1879 0.1835 0.3201 0.3175 0.3073 0.2902 0.2773 0.2706 0.2602 0.2391 0.2416 0.2458 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12676797 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399307.72987506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68458229 PAW double counting = 61842.62696920 -60221.62914480 entropy T*S EENTRO = 0.00130611 eigenvalues EBANDS = -2553.02731384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86175313 eV energy without entropy = -417.86305924 energy(sigma->0) = -417.86218850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3483 total energy-change (2. order) :-0.6022400E-04 (-0.8986847E-07) number of electron 674.0000014 magnetization -0.0013443 augmentation part 200.1845489 magnetization -0.0030473 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.032049 electrons x Angstroem Tr[quadrupol] -14400.530560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.535324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36866E-03 rms(broyden)= 0.36792E-03 rms(prec ) = 0.41971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 7.4598 6.7802 2.8259 2.8259 2.0278 2.0278 1.5858 1.4026 1.4026 0.9047 0.9047 1.0226 0.6926 0.6926 0.5584 0.5584 0.7228 0.6669 0.5984 0.5218 0.4554 0.1116 0.3869 0.3869 0.3682 0.3430 0.1885 0.1647 0.1693 0.1738 0.3160 0.2951 0.2892 0.2773 0.2729 0.2390 0.2411 0.2487 0.2476 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11683207 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399307.94441850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68489326 PAW double counting = 61842.62233388 -60221.62446807 entropy T*S EENTRO = 0.00130742 eigenvalues EBANDS = -2552.80324842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86181335 eV energy without entropy = -417.86312077 energy(sigma->0) = -417.86224916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.1054938E-04 (-0.1167723E-06) number of electron 674.0000014 magnetization 0.0011633 augmentation part 200.1846531 magnetization 0.0010997 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.032127 electrons x Angstroem Tr[quadrupol] -14400.534370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.539032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20084E-03 rms(broyden)= 0.19949E-03 rms(prec ) = 0.22391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 7.8264 7.0161 3.2621 2.7839 2.0570 2.0570 1.6931 1.3931 1.3931 0.8781 0.8781 1.0316 0.8123 0.5721 0.5721 0.6947 0.6947 0.6806 0.6072 0.5432 0.4518 0.1137 0.4081 0.3905 0.1646 0.1693 0.1737 0.1887 0.3680 0.3614 0.3229 0.3102 0.2895 0.2895 0.2728 0.2646 0.2591 0.2482 0.2466 0.2385 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11312352 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.00711370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68463369 PAW double counting = 61842.55707460 -60221.55944744 entropy T*S EENTRO = 0.00130560 eigenvalues EBANDS = -2552.73635517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86182390 eV energy without entropy = -417.86312951 energy(sigma->0) = -417.86225910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2977 total energy-change (2. order) :-0.4520827E-04 (-0.3998281E-07) number of electron 674.0000014 magnetization 0.0006019 augmentation part 200.1846271 magnetization 0.0000648 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.032359 electrons x Angstroem Tr[quadrupol] -14400.542073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.550160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15432E-03 rms(broyden)= 0.15256E-03 rms(prec ) = 0.17038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 8.5806 7.0998 3.2552 3.2552 2.1862 1.8105 1.6505 1.4677 1.4677 1.3364 0.8768 0.8768 0.9517 0.7221 0.7221 0.5714 0.5714 0.6782 0.6195 0.6195 0.5422 0.4629 0.1172 0.4004 0.3820 0.1647 0.1693 0.1738 0.1887 0.3637 0.3427 0.3212 0.3044 0.2273 0.2842 0.2842 0.2729 0.2620 0.2403 0.2432 0.2491 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.10199492 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.19049118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68489099 PAW double counting = 61842.55379694 -60221.55614353 entropy T*S EENTRO = 0.00130866 eigenvalues EBANDS = -2552.54218091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86186911 eV energy without entropy = -417.86317777 energy(sigma->0) = -417.86230533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3486 total energy-change (2. order) :-0.1977404E-04 (-0.6531138E-07) number of electron 674.0000014 magnetization 0.0014960 augmentation part 200.1846520 magnetization 0.0011693 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.032426 electrons x Angstroem Tr[quadrupol] -14400.540493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.650123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13635E-03 rms(broyden)= 0.13436E-03 rms(prec ) = 0.16939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 8.8313 7.2187 3.9469 3.0843 2.2536 1.8333 1.6857 1.6857 1.3565 1.3565 0.8507 0.8507 0.9806 0.5795 0.5795 0.7185 0.7185 0.6945 0.6592 0.5877 0.5877 0.5830 0.0899 0.4588 0.3844 0.3844 0.3621 0.1646 0.1695 0.1735 0.1871 0.1988 0.3322 0.3192 0.3009 0.2846 0.2752 0.2712 0.2359 0.2610 0.2424 0.2487 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00203207 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.25574574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68486531 PAW double counting = 61842.52670756 -60221.52911093 entropy T*S EENTRO = 0.00130757 eigenvalues EBANDS = -2552.37689973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86188888 eV energy without entropy = -417.86319645 energy(sigma->0) = -417.86232474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2938 total energy-change (2. order) :-0.1749951E-04 (-0.3214931E-07) number of electron 674.0000014 magnetization 0.0008276 augmentation part 200.1846454 magnetization 0.0002773 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.032456 electrons x Angstroem Tr[quadrupol] -14400.544484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.651658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12989E-03 rms(broyden)= 0.12779E-03 rms(prec ) = 0.15275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 8.8342 7.2079 4.5140 3.0922 2.5822 1.8693 1.8693 1.7840 1.3625 1.3625 1.1093 0.8262 0.8262 0.8153 0.7119 0.7119 0.5651 0.5651 0.7099 0.6617 0.6285 0.6285 0.5235 0.0796 0.4239 0.3850 0.3850 0.3604 0.1647 0.1696 0.1740 0.1885 0.1993 0.3320 0.3190 0.3018 0.2841 0.2752 0.2707 0.2358 0.2608 0.2422 0.2489 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00049747 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.34497302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68497622 PAW double counting = 61842.51140063 -60221.51382293 entropy T*S EENTRO = 0.00130817 eigenvalues EBANDS = -2552.28624792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86190638 eV energy without entropy = -417.86321455 energy(sigma->0) = -417.86234244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) :-0.1145470E-04 (-0.3525226E-07) number of electron 674.0000014 magnetization 0.0003968 augmentation part 200.1846593 magnetization -0.0000017 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.032172 electrons x Angstroem Tr[quadrupol] -14400.586343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.869293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34985E-03 rms(broyden)= 0.34907E-03 rms(prec ) = 0.49930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 6.5733 5.4074 3.2987 3.0459 2.2114 1.7182 1.6727 1.4044 1.3579 1.3579 1.0603 0.8518 0.8518 0.8308 0.7569 0.0420 0.6830 0.6830 0.5929 0.5608 0.4748 0.4630 0.4472 0.1648 0.1723 0.1760 0.1911 0.3822 0.3607 0.3607 0.3223 0.3169 0.2990 0.2860 0.2359 0.2420 0.2547 0.2617 0.2706 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78286225 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.39476972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68499414 PAW double counting = 61842.48553192 -60221.48794452 entropy T*S EENTRO = 0.00130935 eigenvalues EBANDS = -2553.01885625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86191784 eV energy without entropy = -417.86322719 energy(sigma->0) = -417.86235429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) : 0.2809858E-05 (-0.6880129E-08) number of electron 674.0000014 magnetization 0.0003968 augmentation part 200.1846593 magnetization -0.0000017 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.032166 electrons x Angstroem Tr[quadrupol] -14400.605682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.485237 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16691881 Ewald energy TEWEN = 349413.13432169 -Hartree energ DENC = -399308.38319055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68496126 PAW double counting = 61842.48383342 -60221.48619495 entropy T*S EENTRO = 0.00130832 eigenvalues EBANDS = -2553.41450635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86191503 eV energy without entropy = -417.86322335 energy(sigma->0) = -417.86235114 -------------------------------------------------------------------------------------------------------- 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 -73.8713 2 -73.8705 3 -73.8734 4 -73.8636 5 -73.8653 6 -73.8473 7 -73.8647 8 -73.8644 9 -73.8489 10 -73.8636 11 -73.8641 12 -73.8653 13 -73.8483 14 -73.8628 15 -73.8637 16 -73.8438 17 -74.3908 18 -74.3842 19 -74.3971 20 -74.3855 21 -74.3889 22 -74.3869 23 -74.3856 24 -74.3592 25 -74.3891 26 -74.3942 27 -74.3833 28 -74.3633 29 -74.4032 30 -74.3952 31 -74.3581 32 -74.3968 33 -74.3895 34 -74.3778 35 -74.4003 36 -74.3853 37 -74.3797 38 -74.3876 39 -74.3869 40 -74.3802 41 -74.3817 42 -74.3939 43 -74.3891 44 -74.3858 45 -74.3833 46 -74.3899 47 -74.3852 48 -74.3764 49 -73.9421 50 -73.8542 51 -74.1929 52 -73.8628 53 -73.8578 54 -73.8819 55 -73.8547 56 -73.8955 57 -73.8578 58 -73.8612 59 -73.8763 60 -73.8890 61 -73.8915 62 -73.8706 63 -73.8985 64 -73.8901 65 -41.1200 66 -40.8578 67 -39.8046 68 -40.6462 69 -77.6636 70 -77.1386 71 -76.2268 72 -76.3172 73 -94.5994 E-fermi : -0.2128 XC(G=0): -5.1694 alpha+bet : -5.3845 Fermi energy: -0.2128461227 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1917 1.00000 2 -22.2182 1.00000 3 -21.4593 1.00000 4 -20.6747 1.00000 5 -10.3458 1.00000 6 -9.8609 1.00000 7 -9.8226 1.00000 8 -9.5136 1.00000 9 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-1.7382 1.00000 264 -1.7343 1.00000 265 -1.7309 1.00000 266 -1.7286 1.00000 267 -1.7251 1.00000 268 -1.7221 1.00000 269 -1.5705 1.00000 270 -1.5662 1.00000 271 -1.5645 1.00000 272 -1.5505 1.00000 273 -1.5379 1.00000 274 -1.5358 1.00000 275 -1.5081 1.00000 276 -1.5033 1.00000 277 -1.4932 1.00000 278 -1.4887 1.00000 279 -1.4830 1.00000 280 -1.4624 1.00000 281 -1.4432 1.00000 282 -1.4402 1.00000 283 -1.4336 1.00000 284 -1.4301 1.00000 285 -1.4241 1.00000 286 -1.4078 1.00000 287 -1.3993 1.00000 288 -1.2867 1.00000 289 -1.2852 1.00000 290 -1.2719 1.00000 291 -1.2687 1.00000 292 -1.2655 1.00000 293 -1.2624 1.00000 294 -1.2563 1.00000 295 -1.1752 1.00000 296 -1.1714 1.00000 297 -1.1600 1.00000 298 -0.9811 1.00000 299 -0.9756 1.00000 300 -0.9501 1.00000 301 -0.7827 1.00000 302 -0.7747 1.00000 303 -0.7536 1.00000 304 -0.7500 1.00000 305 -0.7472 1.00000 306 -0.7446 1.00000 307 -0.6937 1.00000 308 -0.6903 1.00000 309 -0.6664 1.00000 310 -0.5582 1.00000 311 -0.5528 1.00000 312 -0.5492 1.00000 313 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GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63039 E6 (eV) : -19.8830 E8 (eV) : -17.7474 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385045.35264384306.50886************ -200.36850 271.93556 137.97823 Hartree395241.14551394657.27555************ -80.10890 194.96028 175.69447 E(xc) -2990.67846 -2991.36488 -3010.43185 -0.48748 0.26713 -0.23771 Local ************************798345.60505 254.91939 -460.54443 -321.96838 n-local 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-.170E+01 -.274E-04 0.573E-04 -.197E-02 ----------------------------------------------------------------------------------------------- -.158E+02 0.106E+02 0.187E+02 0.128E-12 -.142E-12 0.978E-11 0.158E+02 -.106E+02 -.192E+02 -.415E-03 -.117E-03 0.460E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08338 6.40064 29.03541 -0.003421 0.003787 -0.010409 9.69824 8.79973 29.03508 -0.000762 -0.001838 -0.014140 8.31307 6.40071 29.03523 0.003073 0.005424 -0.010821 6.92634 8.80083 29.03159 -0.002023 0.003033 -0.027214 12.46937 3.99920 29.03752 0.004002 0.001752 0.006109 11.08249 1.59893 29.03238 0.004021 0.006658 -0.018083 9.69823 3.99909 29.03213 0.000886 -0.002244 -0.023288 2.76828 1.59942 29.03715 0.000795 0.006441 -0.000341 15.24137 8.80228 29.03259 -0.001048 -0.001479 -0.018041 13.85529 6.40105 29.03676 -0.001616 -0.003596 0.006610 12.47008 8.80072 29.03258 0.001467 0.002770 -0.018885 5.54076 6.40102 29.03616 -0.001103 -0.000030 0.001646 8.31394 1.59855 29.03228 -0.002157 0.003812 -0.019755 6.92732 3.99940 29.03622 -0.003591 0.002750 -0.002080 5.54120 1.59858 29.03698 -0.005201 0.003063 0.002780 4.15437 3.99960 29.03537 -0.004191 0.001445 0.005029 12.46979 7.19751 2.27684 0.005750 -0.001608 -0.052762 11.08584 4.79989 2.27611 0.003796 -0.007562 -0.054227 9.69875 7.19905 2.28111 0.003146 -0.002181 -0.045359 2.77310 4.79581 2.28854 -0.005570 0.004581 -0.040635 11.08264 9.59959 2.27651 0.003542 -0.001442 -0.054188 4.15320 2.40287 2.28704 0.004212 -0.012821 -0.041496 8.31445 9.60052 2.27513 0.000342 -0.000195 -0.057804 1.39149 2.40304 2.28304 0.001791 -0.001707 -0.049668 8.31324 4.80038 2.27443 -0.001022 -0.009165 -0.057178 6.92785 7.19985 2.27522 -0.002680 -0.002054 -0.049342 5.53657 4.79679 2.28323 0.012365 0.002064 -0.051256 4.15476 7.19331 2.27809 0.001181 -0.000774 -0.052646 9.70070 2.39710 2.27588 0.003524 0.008417 -0.053607 13.85714 9.60122 2.27560 -0.004715 -0.005576 -0.058745 6.92090 2.40106 2.27792 0.000040 0.000125 -0.056710 11.08488 0.00032 2.27397 0.011681 -0.003510 -0.063364 5.53090 3.19713 4.54161 0.009246 -0.000760 0.059892 4.15737 5.58874 4.54762 0.004636 0.009718 0.069362 2.78239 3.20118 4.55925 -0.011738 -0.008693 0.063063 12.47040 5.59552 4.53124 -0.006419 0.003428 0.052424 6.93253 0.79601 4.52370 0.003085 0.000439 0.034578 11.08917 7.99573 4.52721 0.002670 0.002941 0.036667 4.15608 0.79039 4.52912 -0.002127 -0.007550 0.048729 13.86126 7.99669 4.52208 0.001302 0.003663 0.031816 9.70002 5.59124 4.53014 -0.004487 -0.003950 0.042688 8.31871 3.18811 4.51642 -0.000811 -0.001594 0.022669 6.93127 5.59923 4.52286 0.007977 0.006250 0.037118 11.08914 3.19195 4.52411 -0.003150 -0.001612 0.038973 8.31232 7.99565 4.52819 -0.004677 -0.000630 0.038004 1.38324 0.79682 4.52301 -0.001347 -0.003121 0.036055 5.53903 7.99966 4.51912 0.000842 0.002642 0.028535 9.70118 0.79416 4.53282 0.002152 -0.000137 0.027967 6.95317 3.98574 6.77817 -0.012529 -0.008461 -0.018095 5.55243 1.56650 6.81644 -0.000681 -0.006530 0.018120 4.15539 3.98149 6.87980 -0.023542 0.007727 0.011997 8.31961 1.58485 6.83519 -0.000023 -0.008429 0.015502 5.55535 6.40707 6.81241 -0.010883 0.005170 0.017504 15.24560 8.79152 6.82689 -0.000464 0.000756 0.013127 13.84854 6.40402 6.82101 0.001322 0.001325 0.017765 12.47531 8.78750 6.82458 -0.001399 0.002667 0.012650 2.76388 1.56739 6.82030 -0.001548 0.000520 0.021798 12.45252 3.99004 6.82289 -0.004470 0.000025 0.018891 11.08549 1.58658 6.82790 -0.001556 0.000713 0.017211 9.70449 3.98783 6.82979 0.013352 0.002416 0.014327 9.70173 8.78208 6.82590 -0.003974 -0.001094 0.012264 8.31963 6.38955 6.83961 0.005928 0.010396 0.017976 6.93017 8.78760 6.82325 -0.000975 -0.001443 0.011316 11.08363 6.39020 6.82826 -0.003496 -0.000383 0.011641 7.26566 3.39187 9.56878 0.053582 0.082672 -0.175066 7.26221 4.92394 9.20974 0.026519 -0.084892 -0.088772 5.18036 4.15499 9.37258 -0.107334 -0.032983 -0.147652 3.80590 4.94562 9.32010 -0.072757 0.005784 0.002232 6.75972 4.22279 9.69338 -0.086577 -0.036824 -0.197811 4.20571 4.07434 9.12668 -0.109565 0.004905 0.036364 8.50475 4.48724 11.76672 0.303936 -0.061594 0.214288 6.46626 5.72496 12.43294 -0.139605 0.047979 -0.083142 7.09334 4.46485 12.09038 0.153068 0.070205 0.536893 ----------------------------------------------------------------------------------- total drift: 0.000083 0.000249 0.000251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4923004063 eV energy without entropy= -455.4936087284 energy(sigma->0) = -455.49273651 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.205 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.791 9 0.375 0.213 7.205 7.793 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.791 13 0.375 0.213 7.204 7.793 14 0.375 0.214 7.203 7.791 15 0.375 0.214 7.203 7.791 16 0.376 0.213 7.203 7.792 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.198 7.837 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.839 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.201 7.839 29 0.366 0.274 7.195 7.836 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.276 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 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.839 49 0.377 0.224 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 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.795 58 0.375 0.214 7.208 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 7.200 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.155 0.616 0.349 2.120 66 1.140 0.622 0.342 2.104 67 1.134 0.727 0.335 2.197 68 1.169 0.623 0.350 2.142 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.522 0.696 0.112 1.330 -------------------------------------------------- tot 29.43 21.48 462.33 513.23 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): 6555.070 User time (sec): 5212.162 System time (sec): 1342.908 Elapsed time (sec): 6561.849 Maximum memory used (kb): 220176. Average memory used (kb): N/A Minor page faults: 355536 Major page faults: 5 Voluntary context switches: 3833