vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 05:40:28 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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.79 20 2.80 6 0.915 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.80 8 0.165 0.166 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79 22 2.80 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.80 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.80 11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.80 17 2.80 12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.415 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.80 15 0.415 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.80 19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 23 2.77 1 2.79 3 2.79 2 2.80 20 0.999 0.499 0.079- 36 2.76 24 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.80 21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.80 8 2.80 15 2.80 23 0.249 0.999 0.079- 45 2.76 46 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.79 4 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.80 6 2.81 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.77 7 2.79 14 2.79 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.749 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 7 2.79 13 2.79 30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77 28 2.78 13 2.79 9 2.79 11 2.79 31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.76 19 2.77 43 2.77 36 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 23 2.76 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 32 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 50 2.80 49 2.80 35 2.80 53 2.81 34 2.84 33 2.84 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.665 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.499 0.359 0.323- 69 0.99 66 1.56 67 2.41 49 2.73 66 0.412 0.520 0.316- 69 0.99 65 1.56 67 2.32 49 2.65 67 0.252 0.444 0.322- 70 1.00 68 1.58 66 2.32 65 2.41 51 2.71 68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67 69 0.407 0.441 0.330- 65 0.99 66 0.99 70 0.163 0.444 0.316- 68 0.98 67 1.00 71 0.552 0.456 0.405- 72 0.295 0.587 0.421- 73 0.421 0.455 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665059730 0.665759730 0.999806270 0.415218670 0.915604990 0.999746090 0.415202070 0.665791670 0.999770930 0.165103500 0.915802780 0.999629390 0.915189590 0.415654620 0.000006070 0.915104150 0.165771330 0.999772090 0.665256060 0.415621910 0.999704970 0.165154020 0.165803810 0.000051390 0.914981790 0.915861610 0.999636580 0.915034180 0.665725070 0.999851780 0.665147560 0.915671040 0.999700540 0.165068090 0.665783730 0.999747400 0.665316390 0.165566360 0.999742920 0.415223490 0.415586960 0.999747330 0.415175340 0.165587440 0.999960170 0.165103170 0.415601890 0.999983030 0.748633160 0.748773140 0.078572280 0.748726800 0.498971380 0.078589850 0.498691390 0.748880720 0.078657880 0.999009410 0.498717250 0.078999190 0.498544660 0.998850730 0.078597460 0.248478440 0.249334580 0.079122190 0.248757890 0.999068000 0.078526850 0.999197770 0.249407730 0.078953380 0.498698490 0.498894690 0.078374240 0.248609690 0.749075010 0.078370500 0.248501360 0.498816860 0.078628740 0.998681240 0.748650260 0.078440990 0.748840030 0.248919070 0.078555140 0.748517110 0.999106350 0.078525350 0.498139470 0.249076520 0.078584790 0.998518330 0.999373790 0.078396230 0.330994330 0.332339170 0.156716140 0.082392260 0.581696400 0.156683430 0.083091340 0.332815250 0.157694220 0.832057920 0.581891680 0.156379290 0.582256780 0.082183860 0.156163740 0.582450130 0.831929480 0.156221900 0.332267700 0.081586620 0.156413950 0.832309690 0.832337850 0.155937920 0.582560240 0.581476120 0.156222850 0.582932640 0.331260460 0.155735090 0.332280510 0.582639620 0.155730300 0.832967800 0.331578800 0.156157790 0.331925050 0.832282460 0.156085670 0.082072440 0.082496430 0.156184260 0.081486940 0.832957110 0.155649640 0.832334320 0.082152340 0.156320060 0.416894400 0.414754970 0.233294410 0.417063340 0.162878730 0.235296690 0.164131700 0.415232100 0.237621650 0.666276960 0.164418030 0.235683120 0.165402290 0.667630530 0.234397350 0.915592200 0.915386610 0.235391550 0.913529240 0.666969400 0.235116320 0.665863980 0.914847660 0.235433990 0.166026810 0.163065160 0.235698850 0.913730920 0.415124530 0.235681180 0.915773940 0.164736440 0.235591840 0.666350610 0.414776200 0.235376350 0.416100580 0.914378040 0.235520550 0.416280720 0.665457630 0.235499390 0.165900480 0.915020620 0.235285850 0.665403060 0.665078770 0.235582770 0.498742500 0.359443960 0.323115920 0.411563600 0.520294400 0.315662850 0.251860290 0.444494220 0.321847870 0.088452190 0.540925720 0.319550400 0.406780860 0.441012920 0.329680430 0.163242580 0.443592670 0.316094240 0.551786340 0.456111650 0.404500790 0.295164380 0.586624870 0.421390730 0.420987100 0.455328910 0.412417990 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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) 0.66505973 0.66575973 0.99980627 0.41521867 0.91560499 0.99974609 0.41520207 0.66579167 0.99977093 0.16510350 0.91580278 0.99962939 0.91518959 0.41565462 0.00000607 0.91510415 0.16577133 0.99977209 0.66525606 0.41562191 0.99970497 0.16515402 0.16580381 0.00005139 0.91498179 0.91586161 0.99963658 0.91503418 0.66572507 0.99985178 0.66514756 0.91567104 0.99970054 0.16506809 0.66578373 0.99974740 0.66531639 0.16556636 0.99974292 0.41522349 0.41558696 0.99974733 0.41517534 0.16558744 0.99996017 0.16510317 0.41560189 0.99998303 0.74863316 0.74877314 0.07857228 0.74872680 0.49897138 0.07858985 0.49869139 0.74888072 0.07865788 0.99900941 0.49871725 0.07899919 0.49854466 0.99885073 0.07859746 0.24847844 0.24933458 0.07912219 0.24875789 0.99906800 0.07852685 0.99919777 0.24940773 0.07895338 0.49869849 0.49889469 0.07837424 0.24860969 0.74907501 0.07837050 0.24850136 0.49881686 0.07862874 0.99868124 0.74865026 0.07844099 0.74884003 0.24891907 0.07855514 0.74851711 0.99910635 0.07852535 0.49813947 0.24907652 0.07858479 0.99851833 0.99937379 0.07839623 0.33099433 0.33233917 0.15671614 0.08239226 0.58169640 0.15668343 0.08309134 0.33281525 0.15769422 0.83205792 0.58189168 0.15637929 0.58225678 0.08218386 0.15616374 0.58245013 0.83192948 0.15622190 0.33226770 0.08158662 0.15641395 0.83230969 0.83233785 0.15593792 0.58256024 0.58147612 0.15622285 0.58293264 0.33126046 0.15573509 0.33228051 0.58263962 0.15573030 0.83296780 0.33157880 0.15615779 0.33192505 0.83228246 0.15608567 0.08207244 0.08249643 0.15618426 0.08148694 0.83295711 0.15564964 0.83233432 0.08215234 0.15632006 0.41689440 0.41475497 0.23329441 0.41706334 0.16287873 0.23529669 0.16413170 0.41523210 0.23762165 0.66627696 0.16441803 0.23568312 0.16540229 0.66763053 0.23439735 0.91559220 0.91538661 0.23539155 0.91352924 0.66696940 0.23511632 0.66586398 0.91484766 0.23543399 0.16602681 0.16306516 0.23569885 0.91373092 0.41512453 0.23568118 0.91577394 0.16473644 0.23559184 0.66635061 0.41477620 0.23537635 0.41610058 0.91437804 0.23552055 0.41628072 0.66545763 0.23549939 0.16590048 0.91502062 0.23528585 0.66540306 0.66507877 0.23558277 0.49874250 0.35944396 0.32311592 0.41156360 0.52029440 0.31566285 0.25186029 0.44449422 0.32184787 0.08845219 0.54092572 0.31955040 0.40678086 0.44101292 0.32968043 0.16324258 0.44359267 0.31609424 0.55178634 0.45611165 0.40450079 0.29516438 0.58662487 0.42139073 0.42098710 0.45532891 0.41241799 position of ions in cartesian coordinates (Angst): 11.06405628 6.39231663 29.04678204 9.67909814 8.79121512 29.04503366 8.29408649 6.39262331 29.04575532 6.90719275 8.79311421 29.04164325 12.45077584 3.99092318 0.00017635 11.06461309 1.59165955 29.04578903 9.67960651 3.99060912 29.04383903 2.75017118 1.59197140 0.00149300 15.22134435 8.79367907 29.04185213 13.83530582 6.39198384 29.04810421 12.45040085 8.79184931 29.04371033 5.52083210 6.39254707 29.04507172 8.29410498 1.58969152 29.04494157 6.90732671 3.99027354 29.04506969 5.52093307 1.58989392 29.05125320 4.13435054 3.99041690 29.05191734 12.45080720 7.18937296 2.28271412 11.06708185 4.79089213 2.28322457 9.68032420 7.19040589 2.28520101 13.84053131 4.78845209 2.29511689 11.06439363 9.59050217 2.28344566 4.13702931 2.39399518 2.29869033 8.29623716 9.59258830 2.28139427 12.46058482 2.39469753 2.29378600 8.29461789 4.79015579 2.27696058 6.90877048 7.19227137 2.27685193 5.52027593 4.78940850 2.28435442 15.22238403 7.18819312 2.27889983 9.68218478 2.39000564 2.28221616 13.83723016 9.59295652 2.28135069 6.90356560 2.39151741 2.28307757 16.61045118 9.59552435 2.27759944 5.51200650 3.19096681 4.55298161 4.13807955 5.58517947 4.55203130 2.76617001 3.19553791 4.58139719 12.45063015 5.58705445 4.54319530 6.91100470 0.78909137 4.53693306 11.06932559 7.98780163 4.53862275 4.13609004 0.78335694 4.54420226 13.84175728 7.99172261 4.53037244 9.68217073 5.58306444 4.53865035 8.29924153 3.18060954 4.52447974 6.91379424 5.59423583 4.52434058 11.07312100 3.18366609 4.53676020 8.29373586 7.99119078 4.53466494 1.36724374 0.79209252 4.53752921 5.52089351 7.99766845 4.52199721 9.68341460 0.78878873 4.54147453 6.92123982 3.98228516 6.77776493 5.52684954 1.56388614 6.83593599 4.12153004 3.98686634 6.90348169 8.29838901 1.57866579 6.84716272 5.53477498 6.41027919 6.80980800 15.22547876 8.78911834 6.83869191 13.82551859 6.40393133 6.83069581 12.45377936 8.78394359 6.83992489 2.74466615 1.56567616 6.84761971 12.43166519 3.98583351 6.84710636 11.06630212 1.58172301 6.84451081 9.68705352 3.98248900 6.83825031 9.68207425 8.77943452 6.84243967 8.30419364 6.38941601 6.84182492 6.91169292 8.78560427 6.83562107 11.06408787 6.38577837 6.84424731 7.52206770 3.45121446 9.38729630 7.44719032 4.99562590 9.17076665 5.25638122 4.26782767 9.35045639 3.97925517 5.19371828 9.28370935 6.95467165 4.23440184 9.57801114 4.26888785 4.25917140 9.18329957 8.64603193 4.37937285 11.75172294 6.52438346 5.63250035 12.24241641 7.19153478 4.37185734 11.98173669 -------------------------------------------------------------------------------------------------------- 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 4717 (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) : 0.4215221E+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 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.314148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010913 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128937 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400456.82789582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50683851 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00013220 eigenvalues EBANDS = 2460.80051206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.22100057 eV energy without entropy = 4215.22086837 energy(sigma->0) = 4215.22095651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321464E+04 (-0.3923742E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.314148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010913 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128937 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400456.82789582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50683851 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00435726 eigenvalues EBANDS = -1860.66778378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.24307020 eV energy without entropy = -106.24742746 energy(sigma->0) = -106.24452262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3209353E+03 (-0.3002138E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.314148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010913 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128937 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400456.82789582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50683851 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01366136 eigenvalues EBANDS = -2181.61235264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.17833496 eV energy without entropy = -427.19199633 energy(sigma->0) = -427.18288875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8513390E+01 (-0.8410148E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.314148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010913 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128937 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400456.82789582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50683851 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01460708 eigenvalues EBANDS = -2190.12668809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.69172470 eV energy without entropy = -435.70633178 energy(sigma->0) = -435.69659372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2879159E+00 (-0.2872034E+00) number of electron 674.0000007 magnetization 69.8773157 augmentation part 188.3450525 magnetization 53.6265646 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.314148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99449E+01 rms(broyden)= 0.99445E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128937 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400456.82789582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50683851 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01449829 eigenvalues EBANDS = -2190.41449520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97964060 eV energy without entropy = -435.99413889 energy(sigma->0) = -435.98447336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4685424E+02 (-0.1082189E+02) number of electron 674.0000007 magnetization 67.2290460 augmentation part 199.6558394 magnetization 50.6355069 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.850786 electrons x Angstroem Tr[quadrupol] -14387.390232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021176 eV added-field ion interaction 43.096310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73073E+01 rms(broyden)= 0.73065E+01 rms(prec ) = 0.78467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.72733564 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399595.51574712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20804155 PAW double counting = 52066.98392003 -50358.95551488 entropy T*S EENTRO = 0.01321337 eigenvalues EBANDS = -2962.83484764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12539850 eV energy without entropy = -389.13861187 energy(sigma->0) = -389.12980296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4160529E+03 (-0.4342770E+02) number of electron 674.0000007 magnetization 65.7446771 augmentation part 181.1949101 magnetization 46.5898655 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.774640 electrons x Angstroem Tr[quadrupol] -14390.822809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.342706 eV added-field ion interaction -484.658897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14771E+02 rms(broyden)= 0.14770E+02 rms(prec ) = 0.19989E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5899 1.0304 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 867.65059967 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400528.55912776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99734368 PAW double counting = 55821.56385398 -54144.71844955 entropy T*S EENTRO = -0.00323950 eigenvalues EBANDS = -1876.35749308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -805.17831202 eV energy without entropy = -805.17507251 energy(sigma->0) = -805.17723218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.3098643E+03 (-0.1159638E+02) number of electron 674.0000007 magnetization 62.7581041 augmentation part 195.6096831 magnetization 50.7318578 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.264776 electrons x Angstroem Tr[quadrupol] -14405.799876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150058 eV added-field ion interaction 121.478847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89874E+01 rms(broyden)= 0.89871E+01 rms(prec ) = 0.10206E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.3950 0.3392 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1474.98099114 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400232.31856183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.55852034 PAW double counting = 57674.76071660 -56021.61830244 entropy T*S EENTRO = -0.00857442 eigenvalues EBANDS = -2445.91703474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.31404481 eV energy without entropy = -495.30547038 energy(sigma->0) = -495.31118667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.8962782E+02 (-0.7041110E+01) number of electron 674.0000007 magnetization 60.2203061 augmentation part 201.0598267 magnetization 48.5888522 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.044601 electrons x Angstroem Tr[quadrupol] -14378.260888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.525415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53530E+01 rms(broyden)= 0.53528E+01 rms(prec ) = 0.69473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.7590 0.6003 0.3735 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17755923 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399527.56562366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.92938267 PAW double counting = 60605.06075333 -58984.05082016 entropy T*S EENTRO = -0.01022668 eigenvalues EBANDS = -2915.47545430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.68622903 eV energy without entropy = -405.67600235 energy(sigma->0) = -405.68282013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) : 0.1154749E+02 (-0.4019849E+01) number of electron 674.0000007 magnetization 58.5999699 augmentation part 200.2780545 magnetization 43.9065582 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.102025 electrons x Angstroem Tr[quadrupol] -14401.485802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.129266 eV added-field ion interaction -93.934123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45076E+01 rms(broyden)= 0.45073E+01 rms(prec ) = 0.63301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 1.9014 0.6115 0.3954 0.3954 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.58881295 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400101.62204157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68706292 PAW double counting = 61355.37380447 -59729.54838326 entropy T*S EENTRO = -0.02143485 eigenvalues EBANDS = -2240.84475617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.13873496 eV energy without entropy = -394.11730011 energy(sigma->0) = -394.13159001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.1163006E+02 (-0.2140940E+01) number of electron 674.0000007 magnetization 57.0029277 augmentation part 199.7194967 magnetization 40.7833331 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.651454 electrons x Angstroem Tr[quadrupol] -14415.326918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012416 eV added-field ion interaction -23.280728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40973E+01 rms(broyden)= 0.40971E+01 rms(prec ) = 0.51493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 2.1604 0.6601 0.4198 0.4198 0.1244 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.35905865 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400345.75000159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.79438971 PAW double counting = 61820.64479022 -60196.14680486 entropy T*S EENTRO = -0.01737961 eigenvalues EBANDS = -2056.64092351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50867045 eV energy without entropy = -382.49129084 energy(sigma->0) = -382.50287725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.7055686E+01 (-0.7628280E+00) number of electron 674.0000007 magnetization 55.9275344 augmentation part 200.6317117 magnetization 40.1964262 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.262325 electrons x Angstroem Tr[quadrupol] -14406.057497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002013 eV added-field ion interaction 10.157286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26703E+01 rms(broyden)= 0.26694E+01 rms(prec ) = 0.33300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.0856 0.6124 0.6124 0.3909 0.3909 0.1239 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80747502 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400135.06693058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20385601 PAW double counting = 62475.46563559 -60859.21747781 entropy T*S EENTRO = -0.00230143 eigenvalues EBANDS = -2282.89144186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.45298452 eV energy without entropy = -375.45068309 energy(sigma->0) = -375.45221738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.5830868E+00 (-0.2897891E+00) number of electron 674.0000007 magnetization 55.2751431 augmentation part 200.8934614 magnetization 39.3131221 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.503077 electrons x Angstroem Tr[quadrupol] -14401.145400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007404 eV added-field ion interaction 16.477240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22462E+01 rms(broyden)= 0.22462E+01 rms(prec ) = 0.28673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 2.0927 0.5374 0.5374 0.4353 0.4353 0.1240 0.3856 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12203828 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400030.59155670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80970923 PAW double counting = 62241.22316189 -60623.00340823 entropy T*S EENTRO = -0.00438566 eigenvalues EBANDS = -2394.67365711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.86989775 eV energy without entropy = -374.86551209 energy(sigma->0) = -374.86843586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) : 0.7424043E+00 (-0.1184237E+00) number of electron 674.0000007 magnetization 53.7092486 augmentation part 200.9361625 magnetization 37.8553121 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.541207 electrons x Angstroem Tr[quadrupol] -14397.830951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008569 eV added-field ion interaction 16.111338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.17234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 2.1310 0.8019 0.8019 0.5570 0.4091 0.4091 0.1240 0.2463 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.75497171 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399968.45286974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08257484 PAW double counting = 62228.98471646 -60610.70298924 entropy T*S EENTRO = -0.01336982 eigenvalues EBANDS = -2454.02872823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.12749348 eV energy without entropy = -374.11412366 energy(sigma->0) = -374.12303688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10495 total energy-change (2. order) :-0.4456646E+01 (-0.1393441E+00) number of electron 674.0000007 magnetization 51.5446621 augmentation part 201.0897535 magnetization 35.7668156 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.672948 electrons x Angstroem Tr[quadrupol] -14391.556899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013249 eV added-field ion interaction 20.033182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13285E+01 rms(broyden)= 0.13284E+01 rms(prec ) = 0.15108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 2.0610 0.9583 0.9583 0.5515 0.5515 0.3568 0.3568 0.1240 0.2405 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67213610 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399850.36661087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27146872 PAW double counting = 62286.51555083 -60669.13376582 entropy T*S EENTRO = -0.00907683 eigenvalues EBANDS = -2575.78204184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.58413917 eV energy without entropy = -378.57506234 energy(sigma->0) = -378.58111356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.5413681E+01 (-0.1406656E+00) number of electron 674.0000007 magnetization 49.1420759 augmentation part 200.8873077 magnetization 33.9118264 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.866059 electrons x Angstroem Tr[quadrupol] -14390.943190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021943 eV added-field ion interaction 51.621999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13174E+01 rms(broyden)= 0.13174E+01 rms(prec ) = 0.15749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.6561 1.1945 1.1945 0.7005 0.7005 0.3669 0.3669 0.1240 0.3485 0.2510 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.25225810 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399838.92591759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18485116 PAW double counting = 62196.14447396 -60576.78914703 entropy T*S EENTRO = -0.01656259 eigenvalues EBANDS = -2623.09597712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99782057 eV energy without entropy = -383.98125798 energy(sigma->0) = -383.99229971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.4322576E+01 (-0.1567395E+00) number of electron 674.0000007 magnetization 47.1049098 augmentation part 200.4873733 magnetization 32.1760924 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.845970 electrons x Angstroem Tr[quadrupol] -14391.952747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020937 eV added-field ion interaction 40.328312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93760E+00 rms(broyden)= 0.93757E+00 rms(prec ) = 0.10490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 1.8565 1.8565 0.8361 0.6934 0.6934 0.5631 0.3576 0.3576 0.1240 0.2554 0.2226 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.95957724 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399880.95350244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.40966232 PAW double counting = 62057.22806982 -60435.03963368 entropy T*S EENTRO = -0.00583805 eigenvalues EBANDS = -2574.16693190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.32039614 eV energy without entropy = -388.31455809 energy(sigma->0) = -388.31845012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) :-0.3189755E+01 (-0.6732702E-01) number of electron 674.0000007 magnetization 44.6813055 augmentation part 200.3904478 magnetization 30.1889334 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.939000 electrons x Angstroem Tr[quadrupol] -14392.451546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025795 eV added-field ion interaction 61.572935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66426E+00 rms(broyden)= 0.66424E+00 rms(prec ) = 0.71793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 1.9690 1.9690 0.8605 0.6713 0.6713 0.6538 0.3837 0.3837 0.3974 0.1240 0.2474 0.2377 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.19934213 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399883.19032217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.08588841 PAW double counting = 62037.18457753 -60414.54494585 entropy T*S EENTRO = -0.00911462 eigenvalues EBANDS = -2594.48377681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.51015084 eV energy without entropy = -391.50103622 energy(sigma->0) = -391.50711263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.3131092E+01 (-0.6167403E-01) number of electron 674.0000007 magnetization 41.2745852 augmentation part 200.4394675 magnetization 27.5969596 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.031307 electrons x Angstroem Tr[quadrupol] -14391.604113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031116 eV added-field ion interaction 73.779914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69915E+00 rms(broyden)= 0.69915E+00 rms(prec ) = 0.79825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 2.1302 2.1302 0.8847 0.8847 0.7295 0.7295 0.5921 0.3733 0.3733 0.1240 0.3106 0.2509 0.2290 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.40100012 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399855.88094305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.87773226 PAW double counting = 62059.57956034 -60437.62905488 entropy T*S EENTRO = -0.01262276 eigenvalues EBANDS = -2634.22511499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.64124242 eV energy without entropy = -394.62861966 energy(sigma->0) = -394.63703483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.3301363E+01 (-0.1012500E+00) number of electron 674.0000007 magnetization 38.1889645 augmentation part 200.4959081 magnetization 25.7014915 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.086621 electrons x Angstroem Tr[quadrupol] -14390.728873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034543 eV added-field ion interaction 74.495002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76910E+00 rms(broyden)= 0.76909E+00 rms(prec ) = 0.90185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7211 2.2702 2.2702 1.0530 1.0530 0.7145 0.7145 0.5434 0.3662 0.3662 0.3825 0.1240 0.3011 0.2453 0.2239 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.11266118 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399835.35366279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.70007164 PAW double counting = 62040.28192509 -60418.75286823 entropy T*S EENTRO = -0.01283991 eigenvalues EBANDS = -2656.16609253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.94260500 eV energy without entropy = -397.92976510 energy(sigma->0) = -397.93832503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.2551997E+01 (-0.8120559E-01) number of electron 674.0000007 magnetization 34.4086186 augmentation part 200.4458317 magnetization 23.0580911 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.072285 electrons x Angstroem Tr[quadrupol] -14390.394850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033638 eV added-field ion interaction 57.515594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73278E+00 rms(broyden)= 0.73277E+00 rms(prec ) = 0.85572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 2.8479 2.2435 1.2640 1.2640 0.6784 0.6784 0.5930 0.5930 0.3691 0.3691 0.1240 0.3353 0.2457 0.2328 0.1889 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.13415812 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399837.47075382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.96562609 PAW double counting = 62001.20724792 -60379.65529810 entropy T*S EENTRO = -0.01529186 eigenvalues EBANDS = -2637.90849135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.49460245 eV energy without entropy = -400.47931059 energy(sigma->0) = -400.48950516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.3250379E+01 (-0.1070027E+00) number of electron 674.0000007 magnetization 28.1895485 augmentation part 200.3075097 magnetization 18.2414003 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.986886 electrons x Angstroem Tr[quadrupol] -14391.410338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028493 eV added-field ion interaction 52.934948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63830E+00 rms(broyden)= 0.63830E+00 rms(prec ) = 0.74409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 4.2885 2.2502 1.4109 1.4109 0.6834 0.6834 0.6668 0.6668 0.3708 0.3708 0.4255 0.1240 0.3003 0.2498 0.2292 0.1888 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.55865730 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399856.75611594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.56316436 PAW double counting = 61924.89309025 -60302.93636358 entropy T*S EENTRO = -0.01874159 eigenvalues EBANDS = -2615.29687246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.74498110 eV energy without entropy = -403.72623952 energy(sigma->0) = -403.73873391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13025 total energy-change (2. order) :-0.4667039E+01 (-0.2115892E+00) number of electron 674.0000007 magnetization 26.0076235 augmentation part 200.0888508 magnetization 18.7861226 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.743987 electrons x Angstroem Tr[quadrupol] -14393.399660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016193 eV added-field ion interaction 37.686476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70354E+00 rms(broyden)= 0.70353E+00 rms(prec ) = 0.84490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 4.5672 2.3139 1.4353 1.4353 0.6863 0.6863 0.6670 0.6670 0.4469 0.3704 0.3704 0.1240 0.2978 0.2529 0.2283 0.1888 0.2027 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.32248445 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399894.45347189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04804507 PAW double counting = 61786.81171076 -60164.20538426 entropy T*S EENTRO = -0.02607238 eigenvalues EBANDS = -2564.15753253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41202022 eV energy without entropy = -408.38594784 energy(sigma->0) = -408.40332943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.9769150E+00 (-0.2708697E-01) number of electron 674.0000007 magnetization 25.8579145 augmentation part 200.0175518 magnetization 19.6529729 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.695444 electrons x Angstroem Tr[quadrupol] -14395.638155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014149 eV added-field ion interaction 60.126927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63970E+00 rms(broyden)= 0.63970E+00 rms(prec ) = 0.75585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 4.5339 2.2955 1.4286 1.4286 0.6866 0.6866 0.6714 0.6714 0.4582 0.3702 0.3702 0.1240 0.3004 0.2564 0.2281 0.2281 0.1888 0.1918 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.76498039 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399913.40946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26789802 PAW double counting = 61733.21996771 -60110.37943222 entropy T*S EENTRO = -0.02337765 eigenvalues EBANDS = -2568.07771072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38893521 eV energy without entropy = -409.36555756 energy(sigma->0) = -409.38114266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.1031947E+00 (-0.2160236E-02) number of electron 674.0000007 magnetization 25.2704437 augmentation part 200.0142477 magnetization 19.1350581 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.722211 electrons x Angstroem Tr[quadrupol] -14396.434487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015259 eV added-field ion interaction 75.370079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61512E+00 rms(broyden)= 0.61512E+00 rms(prec ) = 0.71772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7756 4.5410 2.2986 1.4271 1.4271 0.6857 0.6857 0.6722 0.6722 0.4489 0.3704 0.3704 0.1240 0.3013 0.2538 0.2254 0.2254 0.1887 0.1917 0.2009 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.00702224 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399914.77673782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15373805 PAW double counting = 61729.85489678 -60107.00916720 entropy T*S EENTRO = -0.02419013 eigenvalues EBANDS = -2581.94589234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49212988 eV energy without entropy = -409.46793974 energy(sigma->0) = -409.48406650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.3982301E+00 (-0.1803537E-02) number of electron 674.0000007 magnetization 25.5558575 augmentation part 200.0117677 magnetization 19.7496187 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.697212 electrons x Angstroem Tr[quadrupol] -14396.734423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014221 eV added-field ion interaction 79.001853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66882E+00 rms(broyden)= 0.66882E+00 rms(prec ) = 0.79723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 4.4843 2.2635 1.4125 1.4125 1.0480 0.6880 0.6880 0.6815 0.6815 0.4372 0.3732 0.3732 0.3316 0.3316 0.1240 0.3015 0.2496 0.2297 0.2007 0.1891 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.63983431 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399916.28187326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83361612 PAW double counting = 61716.04959515 -60093.20582369 entropy T*S EENTRO = -0.02102124 eigenvalues EBANDS = -2584.15288795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89036001 eV energy without entropy = -409.86933877 energy(sigma->0) = -409.88335293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.3735877E+00 (-0.3416170E-03) number of electron 674.0000007 magnetization 27.8020687 augmentation part 200.0141650 magnetization 21.8254060 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.722574 electrons x Angstroem Tr[quadrupol] -14396.859702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015275 eV added-field ion interaction 84.031564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63678E+00 rms(broyden)= 0.63678E+00 rms(prec ) = 0.74837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 4.4467 2.1692 2.2049 1.3734 1.3734 0.6887 0.6887 0.7146 0.7146 0.4318 0.4318 0.4275 0.3691 0.3691 0.1240 0.3036 0.2676 0.2430 0.2310 0.1889 0.1952 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.66849142 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399915.50821949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16670128 PAW double counting = 61722.18595138 -60099.34336305 entropy T*S EENTRO = -0.02303268 eigenvalues EBANDS = -2589.91150174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51677233 eV energy without entropy = -409.49373965 energy(sigma->0) = -409.50909477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13995 total energy-change (2. order) : 0.8901396E+00 (-0.1230930E-01) number of electron 674.0000007 magnetization 31.2058099 augmentation part 200.0592916 magnetization 23.9488198 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.779485 electrons x Angstroem Tr[quadrupol] -14394.586740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017776 eV added-field ion interaction 62.741550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63373E+00 rms(broyden)= 0.63373E+00 rms(prec ) = 0.75387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 5.2786 4.7271 2.2939 1.3824 1.3824 0.8451 0.8451 0.6854 0.6854 0.5939 0.5939 0.5464 0.3675 0.3675 0.1240 0.3165 0.3165 0.2506 0.2506 0.2295 0.1889 0.1957 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.37597695 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399897.79478822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.99652824 PAW double counting = 61762.86742327 -60140.11675225 entropy T*S EENTRO = -0.02448078 eigenvalues EBANDS = -2586.17874047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62663272 eV energy without entropy = -408.60215195 energy(sigma->0) = -408.61847246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15886 total energy-change (2. order) : 0.6323916E+00 (-0.1892262E-01) number of electron 674.0000007 magnetization 35.9292938 augmentation part 200.0780334 magnetization 26.8099488 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.889728 electrons x Angstroem Tr[quadrupol] -14392.488833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023159 eV added-field ion interaction 55.687397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61841E+00 rms(broyden)= 0.61840E+00 rms(prec ) = 0.69673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 6.9117 5.4824 2.3312 1.3900 1.3900 0.9282 0.9282 0.6818 0.6818 0.6016 0.6016 0.5262 0.3676 0.3676 0.1240 0.3183 0.3183 0.2769 0.2498 0.2324 0.2270 0.1889 0.1955 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.31643996 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399878.10900244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96741706 PAW double counting = 61774.37658871 -60151.52487416 entropy T*S EENTRO = -0.00864228 eigenvalues EBANDS = -2599.26036855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99424115 eV energy without entropy = -407.98559887 energy(sigma->0) = -407.99136039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16245 total energy-change (2. order) : 0.8021565E+00 (-0.2196824E-01) number of electron 674.0000007 magnetization 31.3982533 augmentation part 200.0576108 magnetization 21.0495289 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.063987 electrons x Angstroem Tr[quadrupol] -14390.493743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033119 eV added-field ion interaction 57.070494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70047E+00 rms(broyden)= 0.70046E+00 rms(prec ) = 0.71746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 6.0602 4.5566 2.2971 1.3851 1.3851 0.9176 0.9176 0.6842 0.6842 0.5718 0.5718 0.5783 0.3556 0.3673 0.3673 0.1240 0.3226 0.3226 0.2701 0.2491 0.2339 0.2280 0.1889 0.1955 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.68957675 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399854.12365923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.15991196 PAW double counting = 61813.02590726 -60190.16759790 entropy T*S EENTRO = -0.00582459 eigenvalues EBANDS = -2625.01859949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.19208469 eV energy without entropy = -407.18626010 energy(sigma->0) = -407.19014316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15136 total energy-change (2. order) :-0.2249073E+01 (-0.1799764E-01) number of electron 674.0000007 magnetization 23.2482486 augmentation part 200.0429842 magnetization 13.9826963 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.934826 electrons x Angstroem Tr[quadrupol] -14393.903032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025566 eV added-field ion interaction 80.823537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59280E+00 rms(broyden)= 0.59279E+00 rms(prec ) = 0.62420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 8.6420 2.2309 1.8913 1.8913 1.4245 1.4245 0.9662 0.9662 0.6838 0.6838 0.5548 0.5548 0.5345 0.5345 0.3673 0.3673 0.1240 0.3225 0.3225 0.2488 0.2488 0.2294 0.1889 0.1955 0.1990 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.45017338 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399884.93383229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77579068 PAW double counting = 61758.64985520 -60135.72828580 entropy T*S EENTRO = -0.00950958 eigenvalues EBANDS = -2617.89355005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44115791 eV energy without entropy = -409.43164833 energy(sigma->0) = -409.43798805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17276 total energy-change (2. order) :-0.2819620E+01 (-0.1085396E+00) number of electron 674.0000007 magnetization 16.5091420 augmentation part 199.9600745 magnetization 10.4508403 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.357312 electrons x Angstroem Tr[quadrupol] -14397.210869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003735 eV added-field ion interaction 17.033447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66649E+00 rms(broyden)= 0.66647E+00 rms(prec ) = 0.75769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 11.1838 2.1704 2.1704 2.1741 1.5181 1.5181 1.0323 1.0323 0.6845 0.6845 0.6301 0.6301 0.5177 0.5177 0.3673 0.3673 0.1240 0.3412 0.3032 0.3032 0.2454 0.2454 0.2295 0.1889 0.1955 0.1926 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.68191469 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399958.68324304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17509713 PAW double counting = 61668.78676764 -60045.89377249 entropy T*S EENTRO = -0.02371067 eigenvalues EBANDS = -2480.55203152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26077771 eV energy without entropy = -412.23706704 energy(sigma->0) = -412.25287415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16735 total energy-change (2. order) :-0.1155901E+01 (-0.5161191E-01) number of electron 674.0000007 magnetization 9.2349912 augmentation part 199.8580790 magnetization 6.0781630 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.075869 electrons x Angstroem Tr[quadrupol] -14403.178786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -2.484915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59070E+00 rms(broyden)= 0.59068E+00 rms(prec ) = 0.60094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 14.0662 2.1765 2.1765 2.1525 1.6177 1.6177 1.0544 1.0544 0.6867 0.6867 0.6023 0.6023 0.5319 0.5319 0.4594 0.3673 0.3673 0.1240 0.3208 0.3208 0.2743 0.2471 0.2471 0.2293 0.1633 0.1957 0.1886 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16711934 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400046.39347357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02507576 PAW double counting = 61632.48808491 -60009.68631560 entropy T*S EENTRO = -0.01047435 eigenvalues EBANDS = -2373.25489556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41667852 eV energy without entropy = -413.40620417 energy(sigma->0) = -413.41318707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16412 total energy-change (2. order) :-0.2016563E+01 (-0.3636835E-01) number of electron 674.0000007 magnetization 6.5392430 augmentation part 199.8358247 magnetization 5.0632159 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.431305 electrons x Angstroem Tr[quadrupol] -14408.226084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005442 eV added-field ion interaction -28.281930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43292E+00 rms(broyden)= 0.43290E+00 rms(prec ) = 0.46645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 14.5952 2.1706 2.1706 2.1483 1.6333 1.6333 1.0426 1.0426 0.6877 0.6877 0.5907 0.5907 0.5306 0.5306 0.4713 0.3672 0.3672 0.1240 0.3219 0.3219 0.2712 0.2508 0.2508 0.2290 0.1633 0.1963 0.1886 0.1876 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.36483014 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400117.23194116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09054686 PAW double counting = 61576.41600754 -59953.61295779 entropy T*S EENTRO = 0.01452905 eigenvalues EBANDS = -2276.72245642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43324124 eV energy without entropy = -415.44777029 energy(sigma->0) = -415.43808426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13563 total energy-change (2. order) :-0.4177825E+00 (-0.4223570E-02) number of electron 674.0000007 magnetization 6.3340507 augmentation part 199.8456571 magnetization 5.2480348 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.528402 electrons x Angstroem Tr[quadrupol] -14409.599757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008168 eV added-field ion interaction -40.955070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38834E+00 rms(broyden)= 0.38834E+00 rms(prec ) = 0.45181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 14.7109 2.2109 2.2109 2.1200 1.6378 1.6378 1.0214 1.0214 0.6867 0.6867 0.5813 0.5813 0.4589 0.4589 0.4594 0.4594 0.4382 0.3669 0.3669 0.1240 0.3194 0.3194 0.2607 0.2469 0.2469 0.2293 0.1633 0.1957 0.1886 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.68896444 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400136.70673997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67880450 PAW double counting = 61563.51075067 -59940.75545531 entropy T*S EENTRO = 0.01019089 eigenvalues EBANDS = -2244.52573949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85102374 eV energy without entropy = -415.86121463 energy(sigma->0) = -415.85442070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) : 0.4250563E-02 (-0.6201662E-03) number of electron 674.0000007 magnetization 6.0116803 augmentation part 199.8578894 magnetization 4.9780319 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.508133 electrons x Angstroem Tr[quadrupol] -14409.438859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007554 eV added-field ion interaction -42.416274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37320E+00 rms(broyden)= 0.37320E+00 rms(prec ) = 0.44032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 15.5563 2.2735 2.2735 1.9958 1.6855 1.6855 0.9855 0.9855 0.8345 0.8345 0.6789 0.6789 0.5757 0.5757 0.5616 0.5616 0.4619 0.3673 0.3673 0.1240 0.3226 0.3226 0.2764 0.2461 0.2461 0.2294 0.1633 0.1888 0.1888 0.1955 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.22837487 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400132.41128177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64371668 PAW double counting = 61578.60176392 -59955.97814509 entropy T*S EENTRO = 0.00919392 eigenvalues EBANDS = -2247.18859626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84677318 eV energy without entropy = -415.85596710 energy(sigma->0) = -415.84983782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.1782123E+00 (-0.1725252E-02) number of electron 674.0000007 magnetization 3.1142722 augmentation part 199.8914980 magnetization 2.1751959 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.489362 electrons x Angstroem Tr[quadrupol] -14409.142312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007006 eV added-field ion interaction -42.309434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34006E+00 rms(broyden)= 0.34006E+00 rms(prec ) = 0.40223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 18.6664 1.9273 1.9273 2.0428 2.0428 1.5176 1.3285 1.3285 0.9930 0.9930 0.6817 0.6817 0.6292 0.6292 0.5629 0.5629 0.5324 0.3674 0.3674 0.1240 0.3348 0.3112 0.3112 0.2569 0.2444 0.2444 0.2294 0.1956 0.1888 0.1888 0.1633 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.33576248 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400120.49106112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34941146 PAW double counting = 61614.25264172 -59991.97252841 entropy T*S EENTRO = 0.00837867 eigenvalues EBANDS = -2258.75579079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02498545 eV energy without entropy = -416.03336413 energy(sigma->0) = -416.02777834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13912 total energy-change (2. order) :-0.3223893E+00 (-0.5369677E-02) number of electron 674.0000007 magnetization 1.6317209 augmentation part 199.9833303 magnetization 1.2392752 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.560222 electrons x Angstroem Tr[quadrupol] -14409.984746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009182 eV added-field ion interaction -48.435865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30882E+00 rms(broyden)= 0.30881E+00 rms(prec ) = 0.39739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 20.4899 2.3027 2.3027 1.7067 1.7067 1.6061 1.6061 1.4419 0.9949 0.9949 0.6839 0.6839 0.6540 0.6540 0.5805 0.5805 0.5581 0.3675 0.3675 0.4084 0.1240 0.3205 0.3205 0.3080 0.2458 0.2458 0.2449 0.2294 0.1956 0.1888 0.1888 0.1633 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.20715539 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400113.70639393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80478070 PAW double counting = 61644.38325810 -60022.68482047 entropy T*S EENTRO = 0.00445197 eigenvalues EBANDS = -2258.60400711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34737480 eV energy without entropy = -416.35182677 energy(sigma->0) = -416.34885879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12367 total energy-change (2. order) :-0.4523437E-01 (-0.2035797E-02) number of electron 674.0000007 magnetization 1.1311069 augmentation part 200.0297827 magnetization 1.0514508 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.577280 electrons x Angstroem Tr[quadrupol] -14410.091958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009749 eV added-field ion interaction -46.465855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27349E+00 rms(broyden)= 0.27349E+00 rms(prec ) = 0.35790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.3018 2.4812 2.4812 1.6869 1.6869 1.6335 1.6335 1.5143 0.9651 0.9651 0.6847 0.6847 0.6762 0.6762 0.5996 0.5996 0.5759 0.3675 0.3675 0.4038 0.1240 0.3472 0.3346 0.3346 0.2758 0.2472 0.2452 0.2452 0.2295 0.1956 0.1889 0.1889 0.1633 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.17659762 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400100.73178186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59651045 PAW double counting = 61648.61552190 -60027.13198723 entropy T*S EENTRO = 0.00327383 eigenvalues EBANDS = -2273.16894443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39260917 eV energy without entropy = -416.39588300 energy(sigma->0) = -416.39370045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.1235667E+00 (-0.6510225E-03) number of electron 674.0000007 magnetization 1.0027405 augmentation part 200.0528399 magnetization 1.0448289 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.542673 electrons x Angstroem Tr[quadrupol] -14409.618349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008616 eV added-field ion interaction -42.061167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25307E+00 rms(broyden)= 0.25307E+00 rms(prec ) = 0.33317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 21.6102 2.5586 2.5586 1.6920 1.6920 1.6219 1.6219 1.5535 0.9546 0.9546 0.6855 0.6855 0.7219 0.7219 0.5819 0.5819 0.5667 0.4410 0.4410 0.3673 0.3673 0.1240 0.3380 0.3132 0.2832 0.2832 0.2295 0.2434 0.2434 0.2401 0.1956 0.1889 0.1889 0.1633 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.58242009 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400083.50261862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37536471 PAW double counting = 61652.24766361 -60030.83855390 entropy T*S EENTRO = 0.00278145 eigenvalues EBANDS = -2294.63143379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51617589 eV energy without entropy = -416.51895734 energy(sigma->0) = -416.51710304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.7528948E-01 (-0.2909629E-03) number of electron 674.0000007 magnetization 0.9730859 augmentation part 200.0643997 magnetization 1.0454672 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.512773 electrons x Angstroem Tr[quadrupol] -14409.201900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007692 eV added-field ion interaction -39.743699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24104E+00 rms(broyden)= 0.24104E+00 rms(prec ) = 0.31859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 22.0817 2.6976 2.6976 1.7157 1.7157 1.6484 1.5810 1.5810 1.0190 1.0190 0.8710 0.8710 0.6832 0.6832 0.6204 0.6204 0.5496 0.5496 0.5430 0.3674 0.3674 0.1240 0.3479 0.3151 0.3151 0.2920 0.2458 0.2446 0.2446 0.2294 0.1956 0.1889 0.1889 0.1633 0.1743 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.90081071 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400072.13983872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25009953 PAW double counting = 61652.97711384 -60031.58425361 entropy T*S EENTRO = 0.00310123 eigenvalues EBANDS = -2308.24669890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59146536 eV energy without entropy = -416.59456659 energy(sigma->0) = -416.59249911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.1058280E+00 (-0.6879070E-03) number of electron 674.0000007 magnetization 1.0780987 augmentation part 200.0849436 magnetization 1.1506935 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.429286 electrons x Angstroem Tr[quadrupol] -14408.404588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005391 eV added-field ion interaction -24.307037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20745E+00 rms(broyden)= 0.20745E+00 rms(prec ) = 0.27535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 22.3381 2.7908 2.7908 1.7286 1.7286 1.6807 1.5200 1.5200 1.1403 1.1403 0.9467 0.9467 0.6827 0.6827 0.6322 0.6322 0.5637 0.5637 0.5390 0.3674 0.3674 0.3886 0.1240 0.3229 0.3229 0.3246 0.2813 0.2455 0.2446 0.2446 0.2295 0.1956 0.1889 0.1889 0.1633 0.1711 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.33977354 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400043.66133062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577140 PAW double counting = 61653.68558468 -60032.30638466 entropy T*S EENTRO = 0.00268337 eigenvalues EBANDS = -2352.04159157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69729332 eV energy without entropy = -416.69997669 energy(sigma->0) = -416.69818778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.1507729E+00 (-0.8156976E-03) number of electron 674.0000007 magnetization 1.1937312 augmentation part 200.1098754 magnetization 1.2187754 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.328442 electrons x Angstroem Tr[quadrupol] -14406.858248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003156 eV added-field ion interaction -19.577001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15883E+00 rms(broyden)= 0.15883E+00 rms(prec ) = 0.21071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 22.4194 2.8285 2.8285 1.7359 1.7359 1.7011 1.5702 1.5702 1.2792 1.2792 0.9148 0.9148 0.6834 0.6834 0.6502 0.6502 0.5947 0.5947 0.5545 0.4864 0.3674 0.3674 0.1240 0.3488 0.3250 0.3250 0.2874 0.2623 0.2294 0.2444 0.2444 0.2442 0.1956 0.1889 0.1889 0.1633 0.1709 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.07204543 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -400009.26468529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75772219 PAW double counting = 61655.83724195 -60034.49084954 entropy T*S EENTRO = 0.00266088 eigenvalues EBANDS = -2391.01040238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84806621 eV energy without entropy = -416.85072709 energy(sigma->0) = -416.84895317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.1662785E+00 (-0.3286333E-03) number of electron 674.0000007 magnetization 1.3552383 augmentation part 200.1219172 magnetization 1.3228749 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.265000 electrons x Angstroem Tr[quadrupol] -14405.850673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002054 eV added-field ion interaction -16.586138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13233E+00 rms(broyden)= 0.13232E+00 rms(prec ) = 0.17549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 22.3950 2.8721 2.8721 1.7382 1.7382 1.7481 1.7481 1.7351 1.3624 1.3624 0.9147 0.9147 0.6835 0.6835 0.6504 0.6504 0.6389 0.6389 0.5686 0.4613 0.4613 0.3674 0.3674 0.1240 0.3462 0.3127 0.3127 0.2931 0.2542 0.2295 0.2446 0.2446 0.2427 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.06400944 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399988.00738064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51960359 PAW double counting = 61657.60917757 -60036.27973291 entropy T*S EENTRO = 0.00212497 eigenvalues EBANDS = -2415.17034731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01434475 eV energy without entropy = -417.01646972 energy(sigma->0) = -417.01505307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.1448121E+00 (-0.6130034E-03) number of electron 674.0000007 magnetization 1.3974816 augmentation part 200.1397660 magnetization 1.2678609 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.149304 electrons x Angstroem Tr[quadrupol] -14404.228628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -8.008446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10531E+00 rms(broyden)= 0.10531E+00 rms(prec ) = 0.14283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 22.2653 3.2364 3.2364 1.7358 1.7358 1.8847 1.8847 1.8021 1.4917 1.4917 0.9390 0.9390 0.6834 0.6834 0.7835 0.7835 0.6318 0.6318 0.5739 0.5739 0.5230 0.3674 0.3674 0.3767 0.1240 0.3318 0.3173 0.3173 0.2870 0.2453 0.2453 0.2462 0.2295 0.2373 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.64310373 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399952.83064098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26901358 PAW double counting = 61662.14366288 -60040.84493244 entropy T*S EENTRO = 0.00205014 eigenvalues EBANDS = -2458.78961428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15915683 eV energy without entropy = -417.16120697 energy(sigma->0) = -417.15984021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12969 total energy-change (2. order) :-0.1244563E+00 (-0.1171443E-02) number of electron 674.0000007 magnetization 1.1680407 augmentation part 200.1683254 magnetization 0.9471931 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.005942 electrons x Angstroem Tr[quadrupol] -14401.730586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.212348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64577E-01 rms(broyden)= 0.64573E-01 rms(prec ) = 0.82898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 22.2316 3.5623 3.5623 2.0254 1.9946 1.9946 1.7346 1.7346 1.5020 1.5020 0.9206 0.9206 0.8780 0.8780 0.6835 0.6835 0.6374 0.6374 0.5875 0.5875 0.5361 0.4512 0.3674 0.3674 0.1240 0.3608 0.3216 0.3180 0.3180 0.2880 0.2450 0.2450 0.2463 0.2295 0.2361 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86454960 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399900.89440817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00392860 PAW double counting = 61671.64711215 -60050.42750683 entropy T*S EENTRO = 0.00172512 eigenvalues EBANDS = -2518.72721419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28361317 eV energy without entropy = -417.28533829 energy(sigma->0) = -417.28418821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12494 total energy-change (2. order) :-0.1030859E+00 (-0.8276155E-03) number of electron 674.0000007 magnetization 0.8019165 augmentation part 200.1842833 magnetization 0.5836268 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.089950 electrons x Angstroem Tr[quadrupol] -14399.851204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 2.677731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41701E-01 rms(broyden)= 0.41696E-01 rms(prec ) = 0.43281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 22.3247 5.7471 2.8851 2.8851 1.7324 1.7324 1.7748 1.7748 1.5491 1.5491 0.9273 0.9273 0.9473 0.9473 0.6835 0.6835 0.6409 0.6409 0.6072 0.6072 0.6198 0.5049 0.3674 0.3674 0.3788 0.1240 0.3323 0.3175 0.3175 0.2907 0.2709 0.2450 0.2450 0.2459 0.2295 0.2363 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32969710 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399863.30341899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81242532 PAW double counting = 61677.37967514 -60056.20439948 entropy T*S EENTRO = 0.00151412 eigenvalues EBANDS = -2558.65039280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38669905 eV energy without entropy = -417.38821317 energy(sigma->0) = -417.38720376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.8068987E-01 (-0.5589160E-03) number of electron 674.0000007 magnetization 0.7597423 augmentation part 200.1949191 magnetization 0.6038937 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.134622 electrons x Angstroem Tr[quadrupol] -14398.871710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 9.630908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33051E-01 rms(broyden)= 0.33049E-01 rms(prec ) = 0.36045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 22.2591 6.6362 2.8627 2.8627 1.7332 1.7332 1.9187 1.6075 1.6075 1.3167 0.9427 0.9427 0.9884 0.9884 0.6834 0.6834 0.7683 0.6386 0.6386 0.5890 0.5890 0.5546 0.4921 0.3674 0.3674 0.3780 0.1240 0.3293 0.3184 0.3184 0.2882 0.2690 0.2448 0.2448 0.2458 0.2295 0.2359 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28258058 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399839.48390459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68344350 PAW double counting = 61682.49968383 -60061.35780450 entropy T*S EENTRO = 0.00131212 eigenvalues EBANDS = -2589.34090039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46738892 eV energy without entropy = -417.46870103 energy(sigma->0) = -417.46782629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.5688789E-01 (-0.2312336E-03) number of electron 674.0000007 magnetization 0.6311429 augmentation part 200.1979725 magnetization 0.4903468 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.166931 electrons x Angstroem Tr[quadrupol] -14398.291311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000815 eV added-field ion interaction 8.455866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27569E-01 rms(broyden)= 0.27567E-01 rms(prec ) = 0.29025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 22.2117 7.4216 2.7506 2.7506 2.1906 1.7332 1.7332 1.7737 1.7737 1.3267 1.3267 0.9407 0.9407 0.9107 0.9107 0.6834 0.6834 0.6392 0.6392 0.5988 0.5988 0.6166 0.4966 0.3674 0.3674 0.4121 0.1240 0.3658 0.3284 0.3177 0.3177 0.2885 0.2608 0.2449 0.2449 0.2454 0.2295 0.2360 0.1956 0.1889 0.1889 0.1633 0.1709 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.10725333 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399830.07740608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61933283 PAW double counting = 61687.96530800 -60066.85305207 entropy T*S EENTRO = 0.00124665 eigenvalues EBANDS = -2597.53516001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52427681 eV energy without entropy = -417.52552346 energy(sigma->0) = -417.52469236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12082 total energy-change (2. order) :-0.9398871E-01 (-0.5704283E-03) number of electron 674.0000007 magnetization 0.1959843 augmentation part 200.1979198 magnetization 0.0925126 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.179712 electrons x Angstroem Tr[quadrupol] -14397.985174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000945 eV added-field ion interaction 13.928988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30446E-01 rms(broyden)= 0.30445E-01 rms(prec ) = 0.32114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 22.9537 6.6610 2.7491 2.5203 1.6398 1.6398 1.8141 1.8141 1.1787 1.1787 0.9297 0.9297 0.6419 0.6419 0.7454 0.7454 0.6203 0.6203 0.5426 0.5426 0.4405 0.4105 0.1235 0.3625 0.1525 0.3379 0.3211 0.3042 0.2845 0.2845 0.1654 0.1710 0.1962 0.1898 0.1889 0.2581 0.2439 0.2439 0.2321 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.58024566 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399822.00340683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53133916 PAW double counting = 61694.03249142 -60072.95826944 entropy T*S EENTRO = 0.00112420 eigenvalues EBANDS = -2611.04999023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61826552 eV energy without entropy = -417.61938972 energy(sigma->0) = -417.61864025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.9038240E-02 (-0.4408889E-03) number of electron 674.0000007 magnetization 0.0625216 augmentation part 200.1829183 magnetization 0.0521755 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.106029 electrons x Angstroem Tr[quadrupol] -14398.796926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction 10.116140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20286E-01 rms(broyden)= 0.20283E-01 rms(prec ) = 0.22655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 22.8784 8.8068 2.7624 1.6238 1.6238 2.2605 1.8267 1.8267 1.3864 1.3864 0.9268 0.9268 0.6414 0.6414 0.7941 0.7941 0.6197 0.6197 0.5604 0.5604 0.4461 0.4461 0.1263 0.3628 0.3628 0.1514 0.3249 0.3064 0.1654 0.1710 0.1963 0.1889 0.1899 0.2814 0.2814 0.2777 0.2321 0.2503 0.2439 0.2439 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76801324 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399840.29319959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57234277 PAW double counting = 61685.03463930 -60063.89031820 entropy T*S EENTRO = 0.00111538 eigenvalues EBANDS = -2589.06809721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62730376 eV energy without entropy = -417.62841914 energy(sigma->0) = -417.62767555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.4944417E-01 (-0.2367586E-03) number of electron 674.0000007 magnetization 0.0287284 augmentation part 200.1788648 magnetization 0.0367116 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.114786 electrons x Angstroem Tr[quadrupol] -14398.461917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 11.636629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13174E-01 rms(broyden)= 0.13173E-01 rms(prec ) = 0.14382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 22.8750 9.8534 2.7725 1.6145 1.6145 2.0630 2.0630 1.6773 1.5519 1.5519 0.9215 0.9215 0.8452 0.8452 0.6157 0.6157 0.6379 0.6379 0.5477 0.5477 0.5406 0.5406 0.4034 0.3668 0.1501 0.1501 0.3351 0.3351 0.3064 0.1654 0.1710 0.1973 0.1890 0.1905 0.2886 0.2711 0.2619 0.2316 0.2465 0.2465 0.2440 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28844544 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399833.85607484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52840858 PAW double counting = 61686.70023384 -60065.53794962 entropy T*S EENTRO = 0.00107462 eigenvalues EBANDS = -2597.04908649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67674793 eV energy without entropy = -417.67782255 energy(sigma->0) = -417.67710614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.3383722E-01 (-0.9326285E-04) number of electron 674.0000007 magnetization -0.0223672 augmentation part 200.1760834 magnetization -0.0052521 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.111143 electrons x Angstroem Tr[quadrupol] -14398.378567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 11.267309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11069E-01 rms(broyden)= 0.11069E-01 rms(prec ) = 0.12025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 22.8800 10.4495 2.8120 2.3658 2.3658 1.6048 1.6048 1.6316 1.6316 1.1890 1.1890 0.9215 0.9215 0.6208 0.6208 0.7324 0.7324 0.6617 0.6102 0.6102 0.5233 0.5233 0.4886 0.3808 0.1496 0.1496 0.3582 0.3359 0.3286 0.3080 0.1654 0.1710 0.1972 0.1904 0.1890 0.2883 0.2676 0.2676 0.2318 0.2356 0.2467 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.91914972 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399833.19646454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50194504 PAW double counting = 61685.59285460 -60064.41086326 entropy T*S EENTRO = 0.00115323 eigenvalues EBANDS = -2597.36656049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71058515 eV energy without entropy = -417.71173838 energy(sigma->0) = -417.71096956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.3328186E-01 (-0.6071678E-04) number of electron 674.0000007 magnetization -0.0672053 augmentation part 200.1754565 magnetization -0.0411026 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.101260 electrons x Angstroem Tr[quadrupol] -14398.242677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 7.244169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91044E-02 rms(broyden)= 0.91039E-02 rms(prec ) = 0.99716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 22.8462 11.1110 2.8984 2.4774 2.4774 1.6050 1.6050 1.7161 1.7161 1.1594 1.1594 0.9229 0.9229 0.8917 0.8917 0.6458 0.6458 0.6326 0.6326 0.6223 0.5559 0.5559 0.4877 0.4073 0.3677 0.1431 0.1431 0.3362 0.3336 0.3245 0.3044 0.1654 0.1710 0.1890 0.1904 0.1972 0.2883 0.2715 0.2654 0.2454 0.2425 0.2425 0.2335 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89607145 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399834.36011606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47308603 PAW double counting = 61683.28248775 -60062.08940360 entropy T*S EENTRO = 0.00120421 eigenvalues EBANDS = -2592.19539734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74386701 eV energy without entropy = -417.74507121 energy(sigma->0) = -417.74426841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.3522451E-01 (-0.3865576E-04) number of electron 674.0000007 magnetization -0.0159026 augmentation part 200.1761477 magnetization 0.0121354 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.087033 electrons x Angstroem Tr[quadrupol] -14398.287697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 7.265020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14085E-01 rms(broyden)= 0.14084E-01 rms(prec ) = 0.20169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 18.7749 8.7725 2.4851 2.4851 2.2258 1.6301 1.6301 1.6252 1.6252 1.0147 0.9605 0.9605 0.7126 0.7126 0.6943 0.6943 0.4880 0.4880 0.5463 0.5463 0.5431 0.1027 0.3994 0.3994 0.3612 0.1504 0.1654 0.1708 0.3193 0.1905 0.1961 0.2136 0.2941 0.2941 0.2859 0.2640 0.2482 0.2482 0.2426 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.91700067 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399835.22750925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43670608 PAW double counting = 61681.90133740 -60060.71358309 entropy T*S EENTRO = 0.00110865 eigenvalues EBANDS = -2591.34235252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77909152 eV energy without entropy = -417.78020017 energy(sigma->0) = -417.77946107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.1759573E-01 (-0.1811500E-04) number of electron 674.0000007 magnetization -0.0438060 augmentation part 200.1760242 magnetization -0.0331504 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.080601 electrons x Angstroem Tr[quadrupol] -14398.237377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 5.285265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13711E-01 rms(broyden)= 0.13711E-01 rms(prec ) = 0.19922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 19.1350 8.9862 2.5707 2.5707 2.1812 1.5848 1.5848 1.6964 1.6964 1.3380 0.9867 0.9867 0.7203 0.7203 0.6897 0.6897 0.5987 0.5987 0.4940 0.4940 0.4907 0.4907 0.4054 0.1031 0.3677 0.3419 0.1492 0.3174 0.1654 0.1708 0.1905 0.1961 0.2128 0.2985 0.2883 0.2779 0.2626 0.2357 0.2451 0.2451 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93727712 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399836.09355271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41896204 PAW double counting = 61681.46817253 -60060.28622850 entropy T*S EENTRO = 0.00114370 eigenvalues EBANDS = -2588.49066197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79668725 eV energy without entropy = -417.79783095 energy(sigma->0) = -417.79706848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.2467348E-01 (-0.2284798E-04) number of electron 674.0000007 magnetization -0.0378703 augmentation part 200.1766121 magnetization -0.0224755 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.071230 electrons x Angstroem Tr[quadrupol] -14398.347076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 5.520884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73647E-02 rms(broyden)= 0.73642E-02 rms(prec ) = 0.10188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 19.1132 9.9590 2.6853 2.6853 2.3541 1.6434 1.6434 1.7039 1.7039 1.7444 0.9366 0.9366 0.7279 0.7279 0.7975 0.7011 0.7011 0.5582 0.5582 0.5452 0.4667 0.4667 0.0795 0.4113 0.3899 0.3596 0.3200 0.3200 0.3065 0.1515 0.1654 0.1708 0.1893 0.1961 0.2087 0.2876 0.2674 0.2520 0.2357 0.2444 0.2444 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17293767 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399837.68279647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39601022 PAW double counting = 61680.62203400 -60059.44150632 entropy T*S EENTRO = 0.00115730 eigenvalues EBANDS = -2587.13739768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82136073 eV energy without entropy = -417.82251803 energy(sigma->0) = -417.82174650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.1229552E-01 (-0.2233096E-04) number of electron 674.0000007 magnetization -0.0233537 augmentation part 200.1763395 magnetization -0.0092662 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.058439 electrons x Angstroem Tr[quadrupol] -14398.449824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 4.529465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42000E-02 rms(broyden)= 0.41993E-02 rms(prec ) = 0.47769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 19.1896 10.7088 2.7168 2.7168 2.4214 1.5844 1.5844 1.6962 1.6962 1.7522 0.9925 0.9925 0.8443 0.7326 0.7326 0.6927 0.6927 0.6040 0.6040 0.4744 0.4744 0.5389 0.0668 0.4260 0.4136 0.3780 0.3522 0.1523 0.1654 0.1708 0.1893 0.1959 0.2050 0.3174 0.3012 0.3012 0.2856 0.2672 0.2357 0.2493 0.2444 0.2444 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18156724 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399840.16798422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38746630 PAW double counting = 61679.62393386 -60058.44261059 entropy T*S EENTRO = 0.00124660 eigenvalues EBANDS = -2583.66547598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83365625 eV energy without entropy = -417.83490285 energy(sigma->0) = -417.83407178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.1966564E-02 (-0.4710022E-05) number of electron 674.0000007 magnetization -0.0067798 augmentation part 200.1759114 magnetization 0.0023569 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.053813 electrons x Angstroem Tr[quadrupol] -14398.550408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 4.813129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31437E-02 rms(broyden)= 0.31433E-02 rms(prec ) = 0.33240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 19.1409 11.3111 2.7827 2.7827 2.3823 1.4818 1.4818 1.6682 1.6682 1.7171 1.2161 1.2161 1.0269 0.7270 0.7270 0.6754 0.6754 0.6595 0.6595 0.5048 0.5048 0.5758 0.0750 0.4446 0.4149 0.4124 0.3679 0.1513 0.3484 0.1654 0.1708 0.1894 0.1959 0.2043 0.3178 0.3041 0.2864 0.2864 0.2663 0.2354 0.2438 0.2438 0.2469 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.46524644 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399841.67681492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38785508 PAW double counting = 61679.10930379 -60057.92649956 entropy T*S EENTRO = 0.00123697 eigenvalues EBANDS = -2582.44415116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83562281 eV energy without entropy = -417.83685979 energy(sigma->0) = -417.83603514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7901 total energy-change (2. order) :-0.1316666E-02 (-0.4038698E-05) number of electron 674.0000007 magnetization 0.0188715 augmentation part 200.1756922 magnetization 0.0233580 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.048849 electrons x Angstroem Tr[quadrupol] -14398.626750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 4.660608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24805E-02 rms(broyden)= 0.24802E-02 rms(prec ) = 0.26865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 11.4610 11.4610 2.4974 2.4974 2.2058 2.2058 1.2778 1.2778 1.6781 1.3702 1.1453 0.8997 0.7075 0.7075 0.7219 0.6402 0.6082 0.4972 0.4972 0.0692 0.4448 0.4130 0.4130 0.3669 0.3669 0.1515 0.1652 0.1708 0.1897 0.2006 0.3210 0.3127 0.2892 0.2775 0.2666 0.2339 0.2369 0.2430 0.2430 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31274062 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399843.05403771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38819059 PAW double counting = 61678.87124298 -60057.68825433 entropy T*S EENTRO = 0.00121880 eigenvalues EBANDS = -2580.91624097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83693948 eV energy without entropy = -417.83815828 energy(sigma->0) = -417.83734574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7704 total energy-change (2. order) :-0.1064669E-02 (-0.3444047E-05) number of electron 674.0000007 magnetization 0.0042197 augmentation part 200.1755110 magnetization 0.0029510 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.045800 electrons x Angstroem Tr[quadrupol] -14398.670157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 4.506437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20254E-02 rms(broyden)= 0.20251E-02 rms(prec ) = 0.23104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 11.6024 11.6024 2.7966 2.7966 2.1534 2.1534 1.3380 1.3380 1.3768 1.3099 1.3099 0.8725 0.7689 0.7689 0.7120 0.7120 0.6344 0.4894 0.4894 0.5735 0.0692 0.4427 0.4082 0.4082 0.3759 0.3474 0.1515 0.3187 0.1708 0.1651 0.1898 0.1980 0.2854 0.2854 0.2716 0.2651 0.2332 0.2369 0.2428 0.2428 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.15857797 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399843.87110293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38821840 PAW double counting = 61678.73060473 -60057.54599379 entropy T*S EENTRO = 0.00122816 eigenvalues EBANDS = -2579.94773724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83800415 eV energy without entropy = -417.83923231 energy(sigma->0) = -417.83841354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6840 total energy-change (2. order) :-0.6725299E-03 (-0.1410988E-05) number of electron 674.0000007 magnetization 0.0069865 augmentation part 200.1756621 magnetization 0.0084590 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.042238 electrons x Angstroem Tr[quadrupol] -14398.705028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 4.155903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14484E-02 rms(broyden)= 0.14481E-02 rms(prec ) = 0.17139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 11.9998 11.9998 3.0629 2.6702 2.1535 2.1535 1.3246 1.3246 1.4561 1.4561 1.3579 0.9718 0.9718 0.7976 0.7146 0.7146 0.6346 0.4779 0.4779 0.5812 0.0664 0.4620 0.4167 0.4167 0.3872 0.3597 0.1522 0.3326 0.1651 0.1708 0.1934 0.1897 0.3177 0.2862 0.2777 0.2675 0.2555 0.2338 0.2365 0.2449 0.2449 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80805273 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399844.57051950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38775487 PAW double counting = 61678.63810243 -60057.45430240 entropy T*S EENTRO = 0.00122829 eigenvalues EBANDS = -2578.89719366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83867668 eV energy without entropy = -417.83990497 energy(sigma->0) = -417.83908611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7003 total energy-change (2. order) :-0.6970349E-03 (-0.1566379E-05) number of electron 674.0000007 magnetization 0.0079727 augmentation part 200.1755910 magnetization 0.0073771 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.040353 electrons x Angstroem Tr[quadrupol] -14398.721077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 3.970487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16566E-02 rms(broyden)= 0.16563E-02 rms(prec ) = 0.22710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 12.1368 12.1368 3.2768 2.1374 2.1374 2.1767 2.1767 1.3557 1.3557 1.3548 1.3548 1.1147 1.0130 0.7287 0.7287 0.7990 0.5168 0.5168 0.6159 0.6159 0.0696 0.5087 0.4654 0.3870 0.3870 0.3833 0.1504 0.3574 0.1651 0.1708 0.1916 0.1895 0.3163 0.3243 0.2872 0.2778 0.2674 0.2329 0.2366 0.2469 0.2469 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62264216 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399844.88266162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38749864 PAW double counting = 61678.50615359 -60057.32040325 entropy T*S EENTRO = 0.00124014 eigenvalues EBANDS = -2578.40204393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83937371 eV energy without entropy = -417.84061385 energy(sigma->0) = -417.83978709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6504 total energy-change (2. order) :-0.3786475E-03 (-0.9493307E-06) number of electron 674.0000007 magnetization 0.0060651 augmentation part 200.1756246 magnetization 0.0043841 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.037919 electrons x Angstroem Tr[quadrupol] -14398.669066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 2.373312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18751E-02 rms(broyden)= 0.18749E-02 rms(prec ) = 0.26691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 12.3555 12.3555 3.6112 2.2829 2.2829 2.3064 2.3064 1.3581 1.3581 1.2739 1.2739 1.0744 1.0744 0.9074 0.7355 0.7355 0.6379 0.6379 0.5691 0.5691 0.5165 0.0680 0.4413 0.4413 0.3871 0.3871 0.3788 0.3513 0.1493 0.3188 0.3188 0.1651 0.1708 0.1907 0.1894 0.2875 0.2730 0.2658 0.2334 0.2334 0.2439 0.2439 0.2440 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02547276 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399845.24054296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38774425 PAW double counting = 61678.51831667 -60057.33175233 entropy T*S EENTRO = 0.00123271 eigenvalues EBANDS = -2576.44842402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83975236 eV energy without entropy = -417.84098507 energy(sigma->0) = -417.84016326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5467 total energy-change (2. order) :-0.1851396E-03 (-0.5460697E-06) number of electron 674.0000007 magnetization -0.0016288 augmentation part 200.1756449 magnetization -0.0030387 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.037255 electrons x Angstroem Tr[quadrupol] -14398.665893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.775964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52769E-03 rms(broyden)= 0.52678E-03 rms(prec ) = 0.57105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 10.4205 10.4205 3.7856 2.2778 2.2778 1.9901 1.9901 1.3232 1.0911 1.0911 0.7582 0.7582 0.8313 0.7259 0.7259 0.6845 0.6845 0.6266 0.0520 0.5513 0.5385 0.4549 0.3949 0.3773 0.3773 0.1651 0.1709 0.1893 0.1964 0.3407 0.3190 0.3190 0.2164 0.2783 0.2783 0.2638 0.2475 0.2475 0.2390 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42812548 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399845.65896664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38823980 PAW double counting = 61678.60836089 -60057.42185561 entropy T*S EENTRO = 0.00124241 eigenvalues EBANDS = -2575.43328438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83993750 eV energy without entropy = -417.84117991 energy(sigma->0) = -417.84035164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5179 total energy-change (2. order) :-0.4231997E-04 (-0.2502179E-06) number of electron 674.0000007 magnetization -0.0014460 augmentation part 200.1756984 magnetization -0.0012834 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.036573 electrons x Angstroem Tr[quadrupol] -14398.674328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.525237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43488E-03 rms(broyden)= 0.43403E-03 rms(prec ) = 0.50828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 10.4213 10.4213 3.9247 2.2758 2.2758 1.9246 1.9246 1.5136 1.0735 1.0735 0.7573 0.7573 0.8224 0.7451 0.7451 0.6973 0.6973 0.6503 0.5911 0.0493 0.5200 0.4938 0.3860 0.3860 0.3839 0.3839 0.1651 0.1708 0.1900 0.1951 0.3370 0.3190 0.3190 0.2170 0.2786 0.2768 0.2637 0.2390 0.2476 0.2476 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17740065 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399845.96853420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38836818 PAW double counting = 61678.64330244 -60057.45754030 entropy T*S EENTRO = 0.00123800 eigenvalues EBANDS = -2574.87241514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83997982 eV energy without entropy = -417.84121782 energy(sigma->0) = -417.84039249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3068 total energy-change (2. order) :-0.2642858E-04 (-0.6245495E-07) number of electron 674.0000007 magnetization -0.0008150 augmentation part 200.1756899 magnetization -0.0006996 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.036257 electrons x Angstroem Tr[quadrupol] -14398.679823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.512063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34617E-03 rms(broyden)= 0.34513E-03 rms(prec ) = 0.39013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 10.5166 10.5166 4.0778 2.2720 2.2720 2.2617 1.6725 1.6725 1.0976 1.0403 1.0403 0.7306 0.7306 0.8548 0.7150 0.7150 0.6971 0.6971 0.0490 0.5929 0.5314 0.5314 0.4008 0.4008 0.3878 0.3758 0.3758 0.1651 0.1709 0.3280 0.3206 0.1890 0.1990 0.2170 0.2791 0.2767 0.2337 0.2371 0.2465 0.2465 0.2588 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16422642 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.06235673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38848275 PAW double counting = 61678.66999828 -60057.48442325 entropy T*S EENTRO = 0.00124032 eigenvalues EBANDS = -2574.76537458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84000625 eV energy without entropy = -417.84124657 energy(sigma->0) = -417.84041969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3162 total energy-change (2. order) :-0.3668349E-04 (-0.5601928E-07) number of electron 674.0000007 magnetization 0.0005466 augmentation part 200.1756498 magnetization 0.0007276 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.035850 electrons x Angstroem Tr[quadrupol] -14398.686377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.495096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59061E-03 rms(broyden)= 0.58999E-03 rms(prec ) = 0.80951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 10.5483 10.5483 4.0209 2.5891 2.3351 2.2703 1.7056 1.7056 1.2912 1.1715 1.1715 0.8640 0.7680 0.7680 0.6999 0.6999 0.6852 0.6852 0.6200 0.5587 0.5384 0.5384 0.0328 0.4017 0.3921 0.3921 0.3667 0.3551 0.3178 0.3178 0.1650 0.1709 0.1885 0.1885 0.2012 0.2168 0.2789 0.2768 0.2638 0.2386 0.2479 0.2479 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14726032 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.17731333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38868700 PAW double counting = 61678.73262230 -60057.54729185 entropy T*S EENTRO = 0.00123455 eigenvalues EBANDS = -2574.63344246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84004293 eV energy without entropy = -417.84127748 energy(sigma->0) = -417.84045445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.7823374E-04 (-0.1016014E-06) number of electron 674.0000007 magnetization 0.0014036 augmentation part 200.1756058 magnetization 0.0013383 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.035423 electrons x Angstroem Tr[quadrupol] -14398.704438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.688654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60024E-03 rms(broyden)= 0.59965E-03 rms(prec ) = 0.86203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 10.5634 10.5634 4.0464 2.5560 2.5560 2.1432 1.6649 1.6649 1.5621 1.2021 1.2021 0.7223 0.7223 0.8544 0.7523 0.7523 0.7066 0.7066 0.0347 0.6516 0.6079 0.5365 0.5365 0.4049 0.4049 0.3863 0.3686 0.3686 0.1650 0.1708 0.1816 0.1879 0.1964 0.2135 0.3309 0.3192 0.3016 0.2807 0.2764 0.2639 0.2386 0.2479 0.2479 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34081957 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.29679701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38887358 PAW double counting = 61678.80122210 -60057.61616627 entropy T*S EENTRO = 0.00123650 eigenvalues EBANDS = -2574.70751018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84012117 eV energy without entropy = -417.84135767 energy(sigma->0) = -417.84053333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2946 total energy-change (2. order) :-0.2509374E-04 (-0.3921192E-07) number of electron 674.0000007 magnetization 0.0001928 augmentation part 200.1755913 magnetization -0.0000312 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.035173 electrons x Angstroem Tr[quadrupol] -14398.715410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.781664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35592E-03 rms(broyden)= 0.35491E-03 rms(prec ) = 0.50866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 10.5530 5.8888 3.5351 2.4317 2.4317 2.0570 2.0570 1.4133 1.4133 1.1262 0.8525 0.8525 0.7084 0.7084 0.6646 0.6646 0.0385 0.5836 0.5669 0.5073 0.5073 0.4001 0.4001 0.3844 0.3474 0.3474 0.1649 0.1708 0.1788 0.3178 0.3197 0.2051 0.2202 0.2296 0.2841 0.2441 0.2482 0.2557 0.2725 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43382970 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.38802287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38901210 PAW double counting = 61678.80103124 -60057.61601857 entropy T*S EENTRO = 0.00123663 eigenvalues EBANDS = -2574.70941504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84014626 eV energy without entropy = -417.84138289 energy(sigma->0) = -417.84055847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) :-0.1289216E-04 (-0.2993288E-07) number of electron 674.0000007 magnetization 0.0015753 augmentation part 200.1756230 magnetization 0.0015698 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.034788 electrons x Angstroem Tr[quadrupol] -14398.733522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.969741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19475E-03 rms(broyden)= 0.19290E-03 rms(prec ) = 0.27095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 10.6866 6.6673 3.7944 2.6056 2.4553 2.1388 2.1388 1.4928 1.3957 1.2087 0.8676 0.7177 0.7177 0.8016 0.8016 0.0409 0.6552 0.5936 0.5664 0.5527 0.5527 0.4074 0.4074 0.3867 0.3624 0.3499 0.3499 0.1648 0.1748 0.1706 0.1945 0.3180 0.3180 0.2193 0.2279 0.2783 0.2640 0.2640 0.2509 0.2458 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62190841 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.49851684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38903593 PAW double counting = 61678.74597219 -60057.56097811 entropy T*S EENTRO = 0.00123792 eigenvalues EBANDS = -2574.78701921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84015915 eV energy without entropy = -417.84139708 energy(sigma->0) = -417.84057179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.1824065E-04 (-0.3647209E-07) number of electron 674.0000007 magnetization 0.0012036 augmentation part 200.1756204 magnetization 0.0009083 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.034588 electrons x Angstroem Tr[quadrupol] -14398.742837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.061627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13882E-03 rms(broyden)= 0.13622E-03 rms(prec ) = 0.18605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 10.8267 6.7708 3.8476 2.6998 2.4179 2.1088 2.1088 1.8530 1.3427 1.3427 0.9125 0.8441 0.8441 0.7107 0.7107 0.7180 0.0406 0.6493 0.6003 0.5691 0.5063 0.5063 0.1647 0.1737 0.1704 0.1900 0.3898 0.3898 0.3863 0.3437 0.3437 0.3485 0.3175 0.3175 0.2183 0.2270 0.2788 0.2638 0.2638 0.2425 0.2460 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71379458 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.55850725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38912531 PAW double counting = 61678.73952187 -60057.55457179 entropy T*S EENTRO = 0.00123791 eigenvalues EBANDS = -2574.81897858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84017739 eV energy without entropy = -417.84141531 energy(sigma->0) = -417.84059003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2650 total energy-change (2. order) :-0.1147801E-04 (-0.1953991E-07) number of electron 674.0000007 magnetization 0.0006114 augmentation part 200.1756419 magnetization 0.0004086 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.034508 electrons x Angstroem Tr[quadrupol] -14398.709441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.336146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72865E-04 rms(broyden)= 0.67786E-04 rms(prec ) = 0.76497E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 10.9448 6.9411 3.8547 3.0391 2.3803 2.3803 2.0705 1.8525 1.3851 1.3851 0.9974 0.8654 0.8654 0.7253 0.7253 0.7147 0.0390 0.6481 0.6084 0.5810 0.5415 0.5415 0.4123 0.4123 0.3873 0.3751 0.3517 0.3517 0.1647 0.1736 0.1705 0.1893 0.3158 0.3158 0.2161 0.2976 0.2272 0.2767 0.2416 0.2460 0.2505 0.2643 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98831400 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.58975625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38908075 PAW double counting = 61678.72552490 -60057.54062194 entropy T*S EENTRO = 0.00123832 eigenvalues EBANDS = -2574.06216920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84018887 eV energy without entropy = -417.84142719 energy(sigma->0) = -417.84060164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2308 total energy-change (2. order) :-0.6555652E-05 (-0.6830144E-08) number of electron 674.0000007 magnetization 0.0006114 augmentation part 200.1756419 magnetization 0.0004086 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.034329 electrons x Angstroem Tr[quadrupol] -14398.695092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.021954 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67412201 Ewald energy TEWEN = 349970.29756723 -Hartree energ DENC = -399846.59024182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38900922 PAW double counting = 61678.71670702 -60057.53180797 entropy T*S EENTRO = 0.00123782 eigenvalues EBANDS = -2573.74742226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84019543 eV energy without entropy = -417.84143325 energy(sigma->0) = -417.84060803 -------------------------------------------------------------------------------------------------------- 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 -73.9170 2 -73.9136 3 -73.9196 4 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-1.8306 1.00000 257 -1.8288 1.00000 258 -1.8130 1.00000 259 -1.8056 1.00000 260 -1.8026 1.00000 261 -1.7996 1.00000 262 -1.7952 1.00000 263 -1.7723 1.00000 264 -1.7707 1.00000 265 -1.7673 1.00000 266 -1.7657 1.00000 267 -1.7624 1.00000 268 -1.7554 1.00000 269 -1.6110 1.00000 270 -1.6049 1.00000 271 -1.6027 1.00000 272 -1.5880 1.00000 273 -1.5786 1.00000 274 -1.5748 1.00000 275 -1.5450 1.00000 276 -1.5398 1.00000 277 -1.5270 1.00000 278 -1.5220 1.00000 279 -1.5122 1.00000 280 -1.4941 1.00000 281 -1.4780 1.00000 282 -1.4716 1.00000 283 -1.4687 1.00000 284 -1.4641 1.00000 285 -1.4501 1.00000 286 -1.4443 1.00000 287 -1.4410 1.00000 288 -1.3288 1.00000 289 -1.3236 1.00000 290 -1.3135 1.00000 291 -1.3083 1.00000 292 -1.3058 1.00000 293 -1.3026 1.00000 294 -1.2912 1.00000 295 -1.2106 1.00000 296 -1.2054 1.00000 297 -1.1966 1.00000 298 -1.0213 1.00000 299 -1.0176 1.00000 300 -0.9858 1.00000 301 -0.8179 1.00000 302 -0.8090 1.00000 303 -0.7923 1.00000 304 -0.7873 1.00000 305 -0.7834 1.00000 306 -0.7808 1.00000 307 -0.7313 1.00000 308 -0.7288 1.00000 309 -0.6958 1.00000 310 -0.5976 1.00000 311 -0.5911 1.00000 312 -0.5893 1.00000 313 -0.5803 1.00000 314 -0.5743 1.00000 315 -0.5191 1.00000 316 -0.4792 1.00000 317 -0.4692 1.00000 318 -0.4174 1.00002 319 -0.3905 1.00034 320 -0.3881 1.00043 321 -0.3819 1.00079 322 -0.2810 0.90465 323 -0.2770 0.86338 324 -0.2322 0.18461 325 -0.2279 0.13298 326 -0.2181 0.04363 327 -0.2133 0.01351 328 -0.2108 0.00112 329 -0.2073 -0.01245 330 -0.2061 -0.01622 331 -0.2047 -0.02035 332 -0.2025 -0.02532 333 -0.2012 -0.02779 334 -0.1967 -0.03343 335 -0.1805 -0.03014 336 -0.1543 -0.00889 337 -0.1524 -0.00786 338 -0.1509 -0.00715 339 -0.0118 -0.00000 340 0.0031 -0.00000 341 0.0062 -0.00000 342 0.0121 -0.00000 343 0.0245 -0.00000 344 0.0272 -0.00000 345 0.0281 -0.00000 346 0.0306 -0.00000 347 0.0451 -0.00000 348 0.0459 -0.00000 349 0.0473 -0.00000 350 0.0524 -0.00000 351 0.0546 -0.00000 352 0.0571 -0.00000 353 0.1732 -0.00000 354 0.3176 -0.00000 355 0.3233 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64312 E6 (eV) : -19.8933 E8 (eV) : -17.7498 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385637.59755384880.30738************ -248.69826 222.06697 157.16819 Hartree395810.86588395197.55674************ -118.04834 161.01004 177.72963 E(xc) -2990.36996 -2990.96272 -3010.15850 -0.51962 0.22112 -0.18524 Local ************************799522.29190 341.43822 -377.74095 -341.14203 n-local 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0.289E+02 0.384E+02 -.262E+04 -.291E+02 -.387E+02 0.262E+04 0.136E+00 0.296E+00 0.113E+01 -.518E-04 0.264E-03 -.310E-02 0.316E+02 0.859E+01 -.261E+04 -.320E+02 -.860E+01 0.260E+04 0.319E+00 0.509E-02 0.107E+01 0.566E-04 -.820E-04 -.318E-02 -.915E+01 0.182E+02 -.263E+04 0.915E+01 -.182E+02 0.263E+04 -.412E-03 0.909E-02 0.950E+00 0.170E-03 0.242E-03 -.313E-02 -.570E+02 0.114E+02 -.257E+04 0.571E+02 -.114E+02 0.257E+04 -.142E+00 0.112E-02 0.747E+00 -.112E-03 0.111E-03 -.313E-02 -.601E+01 -.569E+00 -.263E+04 0.601E+01 0.543E+00 0.263E+04 -.122E-01 0.280E-01 0.969E+00 -.392E-03 0.117E-04 -.284E-02 -.437E+02 -.618E+02 -.256E+04 0.438E+02 0.618E+02 0.256E+04 -.600E-01 0.490E-02 0.417E+00 -.261E-03 -.303E-03 -.305E-02 -.128E+01 -.331E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.468E-01 -.162E-02 0.942E+00 0.312E-04 -.149E-03 -.310E-02 -.129E+02 -.230E+02 -.262E+04 0.129E+02 0.230E+02 0.262E+04 0.217E-01 0.878E-03 0.967E+00 -.161E-03 -.509E-03 -.291E-02 -.543E+02 0.823E+02 -.278E+03 0.587E+02 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-.193E+01 0.250E-04 -.161E-04 0.183E-02 ----------------------------------------------------------------------------------------------- -.264E+02 0.697E+01 0.225E+02 0.341E-12 0.853E-13 0.159E-10 0.264E+02 -.697E+01 -.221E+02 0.270E-04 -.439E-04 -.385E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06406 6.39232 29.04678 -0.001588 0.001957 -0.051574 9.67910 8.79122 29.04503 0.000617 -0.002659 -0.048720 8.29409 6.39262 29.04576 0.001527 0.001926 -0.056920 6.90719 8.79311 29.04164 -0.000823 0.001071 -0.065061 12.45078 3.99092 0.00018 -0.000544 -0.000952 -0.041139 11.06461 1.59166 29.04579 -0.004996 -0.000513 -0.062490 9.67961 3.99061 29.04384 -0.000337 -0.003107 -0.064292 2.75017 1.59197 0.00149 -0.002336 0.000639 -0.044622 15.22134 8.79368 29.04185 -0.000012 0.005109 -0.058599 13.83531 6.39198 29.04810 -0.000756 0.003471 -0.043899 12.45040 8.79185 29.04371 0.000962 0.001418 -0.059660 5.52083 6.39255 29.04507 0.001580 0.001968 -0.048567 8.29410 1.58969 29.04494 0.004933 -0.000345 -0.063305 6.90733 3.99027 29.04507 0.002491 0.000414 -0.044451 5.52093 1.58989 29.05125 0.002519 -0.002029 -0.045940 4.13435 3.99042 29.05192 -0.000361 0.000935 -0.054160 12.45081 7.18937 2.28271 0.001517 -0.006437 0.025209 11.06708 4.79089 2.28322 0.007073 0.001180 0.018383 9.68032 7.19041 2.28520 0.001718 -0.000306 0.034662 13.84053 4.78845 2.29512 0.010965 -0.009515 0.059277 11.06439 9.59050 2.28345 -0.005182 0.000088 0.024073 4.13703 2.39400 2.29869 -0.009300 0.009412 0.047333 8.29624 9.59259 2.28139 0.006125 0.002989 0.019204 12.46058 2.39470 2.29379 0.024316 0.013136 0.042661 8.29462 4.79016 2.27696 0.003275 0.004976 0.014801 6.90877 7.19227 2.27685 0.004205 0.001597 0.020337 5.52028 4.78941 2.28435 -0.011564 -0.005296 0.041737 15.22238 7.18819 2.27890 0.001411 -0.017831 0.027909 9.68218 2.39001 2.28222 0.008648 -0.002869 0.021714 13.83723 9.59296 2.28135 0.004175 0.003613 0.017718 6.90357 2.39152 2.28308 -0.016358 0.007003 0.024295 16.61045 9.59552 2.27760 0.005397 0.004278 0.014405 5.51201 3.19097 4.55298 -0.009124 -0.003170 0.013968 4.13808 5.58518 4.55203 0.002300 0.009376 0.029772 2.76617 3.19554 4.58140 0.001513 0.005803 0.042350 12.45063 5.58705 4.54320 -0.000969 0.003343 0.032324 6.91100 0.78909 4.53693 0.003644 0.005807 0.021330 11.06933 7.98780 4.53862 0.004459 0.007031 0.021602 4.13609 0.78336 4.54420 -0.000834 0.002586 0.030526 13.84176 7.99172 4.53037 0.000870 0.003951 0.023456 9.68217 5.58306 4.53865 -0.000141 0.001492 0.019643 8.29924 3.18061 4.52448 0.000909 0.004235 0.015903 6.91379 5.59424 4.52434 -0.001196 0.004729 0.024236 11.07312 3.18367 4.53676 -0.005116 0.006474 0.029253 8.29374 7.99119 4.53466 -0.001646 0.001283 0.025732 1.36724 0.79209 4.53753 -0.003188 0.002151 0.021312 5.52089 7.99767 4.52200 -0.001537 -0.000524 0.024749 9.68341 0.78879 4.54147 -0.000943 0.003960 0.021007 6.92124 3.98229 6.77776 0.010375 -0.001346 -0.046086 5.52685 1.56389 6.83594 0.000736 0.013417 -0.006435 4.12153 3.98687 6.90348 0.010859 -0.005034 -0.013708 8.29839 1.57867 6.84716 -0.004116 0.013769 -0.000517 5.53477 6.41028 6.80981 -0.004710 -0.009810 0.008586 15.22548 8.78912 6.83869 -0.001296 0.006888 -0.013181 13.82552 6.40393 6.83070 0.003453 -0.000463 -0.001903 12.45378 8.78394 6.83992 -0.000409 0.007613 -0.011928 2.74467 1.56568 6.84762 -0.002597 0.004844 -0.004937 12.43167 3.98583 6.84711 -0.002644 0.002482 -0.010544 11.06630 1.58172 6.84451 -0.009048 0.005876 -0.010535 9.68705 3.98249 6.83825 -0.019519 0.010779 0.008611 9.68207 8.77943 6.84244 -0.005243 0.001217 -0.014864 8.30419 6.38942 6.84182 -0.018501 -0.015687 0.022588 6.91169 8.78560 6.83562 -0.002537 -0.001545 -0.014687 11.06409 6.38578 6.84425 -0.007162 0.004216 -0.015617 7.52207 3.45121 9.38730 -0.112599 0.090073 -0.059089 7.44719 4.99563 9.17077 -0.106426 -0.139401 0.046648 5.25638 4.26783 9.35046 -0.154352 -0.060537 -0.084921 3.97926 5.19372 9.28371 0.000214 -0.187785 -0.011461 6.95467 4.23440 9.57801 0.143330 0.039569 -0.371638 4.26889 4.25917 9.18330 0.003139 0.110061 -0.012206 8.64603 4.37937 11.75172 -0.963445 0.061363 0.407918 6.52438 5.63250 12.24242 0.034879 0.043542 -0.087613 7.19153 4.37186 11.98174 1.179324 -0.067948 0.300039 ----------------------------------------------------------------------------------- total drift: 0.000123 0.000162 -0.000348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4833123682 eV energy without entropy= -455.4845501869 energy(sigma->0) = -455.48372497 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.792 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.792 11 0.375 0.214 7.203 7.793 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.794 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.793 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 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 0.275 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.200 7.839 29 0.366 0.275 7.195 7.836 30 0.366 0.274 7.196 7.836 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.196 7.837 34 0.365 0.272 7.198 7.836 35 0.366 0.274 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.197 7.838 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.273 7.198 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.374 0.224 7.215 7.814 50 0.374 0.213 7.210 7.797 51 0.353 0.232 7.174 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.148 0.615 0.346 2.110 66 1.136 0.616 0.339 2.092 67 1.136 0.688 0.335 2.160 68 1.162 0.617 0.345 2.124 69 0.147 0.641 0.000 0.789 70 0.147 0.638 0.000 0.785 71 0.155 0.621 0.000 0.776 72 0.155 0.623 0.000 0.778 73 0.523 0.691 0.108 1.322 -------------------------------------------------- tot 29.41 21.40 462.31 513.12 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 -0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 0.000 0.000 0.000 11 -0.000 -0.000 -0.000 -0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 -0.000 0.000 0.000 0.000 15 -0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 -0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 -0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6313.765 User time (sec): 5157.907 System time (sec): 1155.858 Elapsed time (sec): 6321.602 Maximum memory used (kb): 211400. Average memory used (kb): N/A Minor page faults: 615274 Major page faults: 4 Voluntary context switches: 3404