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 02:15:48 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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 26 2.80 32 2.80 23 2.80 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.914 0.665 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 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 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 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 34 2.76 36 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 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 39 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 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 2.80 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 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 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 27 2.77 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 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 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 35 2.77 37 2.77 21 2.77 33 2.77 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 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 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.77 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.56 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72 68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72 69 0.419 0.442 0.324- 65 0.98 66 0.99 70 0.159 0.460 0.318- 68 0.98 67 0.99 71 0.564 0.448 0.405- 72 0.305 0.578 0.415- 73 0.435 0.447 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663975970 0.665107750 0.999904030 0.414200100 0.914888130 0.999797690 0.414179210 0.665164030 0.999845920 0.164027420 0.915189110 0.999640070 0.914189370 0.414961480 0.000228150 0.914079170 0.165167330 0.999882060 0.664277450 0.414908430 0.999768390 0.164129540 0.165208530 0.000308060 0.913862460 0.915219270 0.999640910 0.913940850 0.665017100 0.999971550 0.664101300 0.914962620 0.999754390 0.163969430 0.665129250 0.999798380 0.664312470 0.164821830 0.999831950 0.414185720 0.414841080 0.999790570 0.414101610 0.164859360 0.000157420 0.164024890 0.414857300 0.000223530 0.747660900 0.748012700 0.078838280 0.747819360 0.498223040 0.078880500 0.497765920 0.748134780 0.078932920 0.998089330 0.497987480 0.079418170 0.497589550 0.998077560 0.078884990 0.247598010 0.248697500 0.079661570 0.247831740 0.998422200 0.078779690 0.998454150 0.248847600 0.079414420 0.497798420 0.498056370 0.078527700 0.247598270 0.748431160 0.078510640 0.247587300 0.498107860 0.078845140 0.997637650 0.747973120 0.078591780 0.747915720 0.248271480 0.078818430 0.747458430 0.998432930 0.078773960 0.497081600 0.248369010 0.078844930 0.997519160 0.998883520 0.078568410 0.329965990 0.331870750 0.157144130 0.081167940 0.581426520 0.156934050 0.082130310 0.332308240 0.158397070 0.830988270 0.581189080 0.156818960 0.580995650 0.081633650 0.156621490 0.581364960 0.831310970 0.156621430 0.331120200 0.081017280 0.156937470 0.831122370 0.831939700 0.156256980 0.581628480 0.580762360 0.156549370 0.581832770 0.330635610 0.156033840 0.331251630 0.582208070 0.155867610 0.832161920 0.330881490 0.156603070 0.330728820 0.831938880 0.156350180 0.081118940 0.082108940 0.156675680 0.080271830 0.832793530 0.155819480 0.831287880 0.081729410 0.156634260 0.414612350 0.414520530 0.233374730 0.415304980 0.162682280 0.235841830 0.161449650 0.415694530 0.238087240 0.665043500 0.163873810 0.236000070 0.163768220 0.667844720 0.234346440 0.914249320 0.915212040 0.235697750 0.911946570 0.666907150 0.235377340 0.664449810 0.914567950 0.235833690 0.164715190 0.162985230 0.236451280 0.912458990 0.414773530 0.236339060 0.914585530 0.164327010 0.236038260 0.665388320 0.414352950 0.235577610 0.414780310 0.914161050 0.235952630 0.415179900 0.665508920 0.235557780 0.164673210 0.914846050 0.235602140 0.664176710 0.664707290 0.235998030 0.514428870 0.364959440 0.318090170 0.422076630 0.526028600 0.314148080 0.251288470 0.453769040 0.320978960 0.091204490 0.560283410 0.318553130 0.419294390 0.441753480 0.323805830 0.159161230 0.459947150 0.317876340 0.563819540 0.448417160 0.404576640 0.304774760 0.578257370 0.415247380 0.435232840 0.446953300 0.413329290 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) 0.030065514 -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 13.205631 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 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 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) 0.66397597 0.66510775 0.99990403 0.41420010 0.91488813 0.99979769 0.41417921 0.66516403 0.99984592 0.16402742 0.91518911 0.99964007 0.91418937 0.41496148 0.00022815 0.91407917 0.16516733 0.99988206 0.66427745 0.41490843 0.99976839 0.16412954 0.16520853 0.00030806 0.91386246 0.91521927 0.99964091 0.91394085 0.66501710 0.99997155 0.66410130 0.91496262 0.99975439 0.16396943 0.66512925 0.99979838 0.66431247 0.16482183 0.99983195 0.41418572 0.41484108 0.99979057 0.41410161 0.16485936 0.00015742 0.16402489 0.41485730 0.00022353 0.74766090 0.74801270 0.07883828 0.74781936 0.49822304 0.07888050 0.49776592 0.74813478 0.07893292 0.99808933 0.49798748 0.07941817 0.49758955 0.99807756 0.07888499 0.24759801 0.24869750 0.07966157 0.24783174 0.99842220 0.07877969 0.99845415 0.24884760 0.07941442 0.49779842 0.49805637 0.07852770 0.24759827 0.74843116 0.07851064 0.24758730 0.49810786 0.07884514 0.99763765 0.74797312 0.07859178 0.74791572 0.24827148 0.07881843 0.74745843 0.99843293 0.07877396 0.49708160 0.24836901 0.07884493 0.99751916 0.99888352 0.07856841 0.32996599 0.33187075 0.15714413 0.08116794 0.58142652 0.15693405 0.08213031 0.33230824 0.15839707 0.83098827 0.58118908 0.15681896 0.58099565 0.08163365 0.15662149 0.58136496 0.83131097 0.15662143 0.33112020 0.08101728 0.15693747 0.83112237 0.83193970 0.15625698 0.58162848 0.58076236 0.15654937 0.58183277 0.33063561 0.15603384 0.33125163 0.58220807 0.15586761 0.83216192 0.33088149 0.15660307 0.33072882 0.83193888 0.15635018 0.08111894 0.08210894 0.15667568 0.08027183 0.83279353 0.15581948 0.83128788 0.08172941 0.15663426 0.41461235 0.41452053 0.23337473 0.41530498 0.16268228 0.23584183 0.16144965 0.41569453 0.23808724 0.66504350 0.16387381 0.23600007 0.16376822 0.66784472 0.23434644 0.91424932 0.91521204 0.23569775 0.91194657 0.66690715 0.23537734 0.66444981 0.91456795 0.23583369 0.16471519 0.16298523 0.23645128 0.91245899 0.41477353 0.23633906 0.91458553 0.16432701 0.23603826 0.66538832 0.41435295 0.23557761 0.41478031 0.91416105 0.23595263 0.41517990 0.66550892 0.23555778 0.16467321 0.91484605 0.23560214 0.66417671 0.66470729 0.23599803 0.51442887 0.36495944 0.31809017 0.42207663 0.52602860 0.31414808 0.25128847 0.45376904 0.32097896 0.09120449 0.56028341 0.31855313 0.41929439 0.44175348 0.32380583 0.15916123 0.45994715 0.31787634 0.56381954 0.44841716 0.40457664 0.30477476 0.57825737 0.41524738 0.43523284 0.44695330 0.41332929 position of ions in cartesian coordinates (Angst): 11.04842637 6.38605657 29.04962245 9.66383134 8.78433209 29.04653302 8.27926673 6.38659695 29.04793421 6.89186040 8.78722196 29.04195378 12.43584396 3.98426794 0.00662831 11.04990087 1.58586021 29.04898417 9.66480149 3.98375858 29.04568178 2.73551293 1.58625579 0.00894989 15.20537347 8.78751155 29.04197818 13.81925941 6.38518619 29.05158407 12.43487381 8.78504731 29.04527505 5.50502320 6.38626300 29.04655306 8.27884726 1.58254287 29.04752835 6.89168622 3.98311192 29.04632616 5.50499259 1.58290322 0.00457343 4.11826810 3.98326765 0.00649409 12.43581222 7.18207150 2.29044208 11.05287262 4.78370688 2.29166868 9.66592839 7.18324366 2.29319160 13.82628486 4.78144514 2.30728928 11.04951823 9.58307847 2.29179912 4.12373640 2.38787821 2.31436064 8.28238894 9.58638755 2.28873990 12.44923518 2.38931940 2.30718034 8.27999161 4.78210659 2.28141898 6.89398771 7.18608936 2.28092335 5.50621145 4.78260097 2.29064138 15.20705997 7.18169147 2.28328066 9.66834705 2.38378776 2.28986539 13.82175942 9.58649057 2.28857343 6.88791497 2.38472420 2.29063528 16.59665547 9.59081693 2.28260171 5.49800866 3.18646924 4.56541579 4.12300951 5.58258816 4.55931246 2.75270454 3.19066981 4.60181672 12.43487606 5.58030837 4.55596882 6.89397253 0.78380850 4.55023184 11.05386559 7.98186291 4.55023009 4.12021167 0.77789040 4.55941182 13.82638628 7.98789969 4.53964194 9.66788358 5.57621120 4.54813658 8.28358345 3.17460999 4.53315919 6.89999478 5.59009224 4.52832981 11.06032065 3.17697082 4.54969669 8.27856863 7.98789181 4.54234963 1.35452433 0.78837201 4.55180619 5.50651481 7.99609777 4.52693151 9.66946822 0.78472794 4.55060284 6.89463927 3.98003414 6.78009848 5.50626570 1.56199991 6.85177368 4.09435781 3.99130635 6.91700826 8.28169681 1.57344043 6.85637094 5.51784548 6.41233569 6.80832900 15.20962247 8.78744213 6.84758781 13.80762643 6.40333358 6.83827913 12.43654987 8.78125787 6.85153720 2.72968122 1.56490869 6.86947968 12.41561752 3.98246333 6.86621941 11.05085656 1.57779184 6.85748045 9.67403832 3.97842512 6.84409746 9.66623354 8.77735101 6.85499269 8.29227316 6.38990842 6.84352135 6.89711847 8.78392806 6.84481011 11.04843203 6.38221154 6.85631167 7.72655560 3.50417151 9.24128623 7.59553437 5.05068299 9.12675901 5.30145593 4.35688016 9.32521254 4.11707796 5.37958181 9.25473633 7.09751306 4.24151232 9.40733993 4.31429851 4.41619951 9.23507395 8.73678868 4.30549389 11.75392667 6.58454787 5.55215945 12.06393739 7.30304600 4.29143858 12.00821225 -------------------------------------------------------------------------------------------------------- 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 4686 (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 : 9000 total energy-change (2. order) : 0.4215870E+04 (-0.2538035E+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 -0.000149 electrons x Angstroem Tr[quadrupol] -14402.626115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010633 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158412 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400647.31801780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28412647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00237721 eigenvalues EBANDS = 2462.53259411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.87019798 eV energy without entropy = 4215.87257520 energy(sigma->0) = 4215.87099039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4322291E+04 (-0.3928641E+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 -0.000149 electrons x Angstroem Tr[quadrupol] -14402.626115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010633 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158412 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400647.31801780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28412647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00142682 eigenvalues EBANDS = -1859.75941808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.42086381 eV energy without entropy = -106.41943699 energy(sigma->0) = -106.42038820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3210301E+03 (-0.3001376E+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 -0.000149 electrons x Angstroem Tr[quadrupol] -14402.626115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010633 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158412 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400647.31801780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28412647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01203250 eigenvalues EBANDS = -2180.80298613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.45097254 eV energy without entropy = -427.46300505 energy(sigma->0) = -427.45498338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8458872E+01 (-0.8363141E+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 -0.000149 electrons x Angstroem Tr[quadrupol] -14402.626115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010633 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158412 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400647.31801780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28412647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01294954 eigenvalues EBANDS = -2189.26277544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.90984481 eV energy without entropy = -435.92279435 energy(sigma->0) = -435.91416133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2745042E+00 (-0.2738048E+00) number of electron 674.0000008 magnetization 69.8745274 augmentation part 188.3480711 magnetization 53.6297321 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14402.626115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99326E+01 rms(broyden)= 0.99321E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64158412 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400647.31801780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28412647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01296603 eigenvalues EBANDS = -2189.53729608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.18434896 eV energy without entropy = -436.19731500 energy(sigma->0) = -436.18867097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4700631E+02 (-0.1097889E+02) number of electron 674.0000009 magnetization 67.0837943 augmentation part 199.4471189 magnetization 50.8975357 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.828930 electrons x Angstroem Tr[quadrupol] -14389.753970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020102 eV added-field ion interaction 39.357271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72032E+01 rms(broyden)= 0.72025E+01 rms(prec ) = 0.77121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.98938514 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -399787.53400682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77763339 PAW double counting = 52059.20660368 -50351.05754092 entropy T*S EENTRO = 0.02154850 eigenvalues EBANDS = -2956.46203124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.17804368 eV energy without entropy = -389.19959218 energy(sigma->0) = -389.18522651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.4020033E+03 (-0.4216388E+02) number of electron 674.0000008 magnetization 65.5317108 augmentation part 181.5156850 magnetization 47.0975808 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.440084 electrons x Angstroem Tr[quadrupol] -14392.236011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.213365 eV added-field ion interaction -440.276602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14788E+02 rms(broyden)= 0.14788E+02 rms(prec ) = 0.19886E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6086 1.0683 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 912.16224878 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400657.49378002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76728260 PAW double counting = 55968.15782208 -54292.98467839 entropy T*S EENTRO = -0.01121567 eigenvalues EBANDS = -1967.65940941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.18136543 eV energy without entropy = -791.17014976 energy(sigma->0) = -791.17762687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10049 total energy-change (2. order) : 0.2954339E+03 (-0.1143998E+02) number of electron 674.0000008 magnetization 62.7148277 augmentation part 196.0542875 magnetization 50.3656797 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.520299 electrons x Angstroem Tr[quadrupol] -14406.206072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.185829 eV added-field ion interaction 134.702063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90634E+01 rms(broyden)= 0.90631E+01 rms(prec ) = 0.10257E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 1.4010 0.3310 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1488.16845140 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400359.70791680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.70109446 PAW double counting = 57883.93320791 -56233.03832576 entropy T*S EENTRO = -0.02359012 eigenvalues EBANDS = -2521.66079667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.74751098 eV energy without entropy = -495.72392086 energy(sigma->0) = -495.73964761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.8353588E+02 (-0.6688213E+01) number of electron 674.0000009 magnetization 60.2195896 augmentation part 200.5567307 magnetization 49.0691179 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.137387 electrons x Angstroem Tr[quadrupol] -14381.034205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction -7.752818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55481E+01 rms(broyden)= 0.55478E+01 rms(prec ) = 0.73252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 1.7041 0.6303 0.3799 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89884610 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -399734.29144030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93228893 PAW double counting = 60608.70056102 -58987.38962506 entropy T*S EENTRO = -0.01425606 eigenvalues EBANDS = -2895.92837286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21163363 eV energy without entropy = -412.19737757 energy(sigma->0) = -412.20688161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.2026406E+02 (-0.4113702E+01) number of electron 674.0000009 magnetization 58.5629955 augmentation part 200.1083991 magnetization 43.6416342 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.212141 electrons x Angstroem Tr[quadrupol] -14406.305756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143164 eV added-field ion interaction -98.431304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43153E+01 rms(broyden)= 0.43150E+01 rms(prec ) = 0.61186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 1.8432 0.6346 0.4312 0.3961 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.07774831 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400342.27850802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19476581 PAW double counting = 61139.89631628 -59512.04675807 entropy T*S EENTRO = -0.01129667 eigenvalues EBANDS = -2185.66020640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.94757417 eV energy without entropy = -391.93627750 energy(sigma->0) = -391.94380861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) : 0.5368611E+01 (-0.2292529E+01) number of electron 674.0000009 magnetization 56.8495374 augmentation part 199.4911638 magnetization 40.7856523 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.654630 electrons x Angstroem Tr[quadrupol] -14419.983523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012537 eV added-field ion interaction -23.268863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44110E+01 rms(broyden)= 0.44107E+01 rms(prec ) = 0.55727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 2.1237 0.7164 0.4191 0.4191 0.1252 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.37081630 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400576.22088865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49591978 PAW double counting = 61609.36196786 -59983.04758306 entropy T*S EENTRO = -0.00852058 eigenvalues EBANDS = -2021.41103929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.57896304 eV energy without entropy = -386.57044247 energy(sigma->0) = -386.57612285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.1054280E+02 (-0.7702475E+00) number of electron 674.0000009 magnetization 55.8317759 augmentation part 200.5289521 magnetization 39.7646835 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.137964 electrons x Angstroem Tr[quadrupol] -14411.257977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000557 eV added-field ion interaction 5.315552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28427E+01 rms(broyden)= 0.28417E+01 rms(prec ) = 0.35979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 2.0620 0.5997 0.5997 0.4122 0.4122 0.1246 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96721220 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400371.67252745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68657359 PAW double counting = 62327.42394100 -60710.03835961 entropy T*S EENTRO = 0.01042960 eigenvalues EBANDS = -2233.29380050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.03616657 eV energy without entropy = -376.04659616 energy(sigma->0) = -376.03964310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.4941104E+00 (-0.3202711E+00) number of electron 674.0000009 magnetization 55.1852993 augmentation part 200.8890417 magnetization 39.1685284 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.394063 electrons x Angstroem Tr[quadrupol] -14405.741906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004543 eV added-field ion interaction 11.655520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23386E+01 rms(broyden)= 0.23386E+01 rms(prec ) = 0.30064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6028 2.0777 0.5309 0.5309 0.5676 0.3801 0.3801 0.1247 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30319331 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400252.36232535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51792052 PAW double counting = 62144.14338640 -60525.50783756 entropy T*S EENTRO = -0.00144496 eigenvalues EBANDS = -2358.51531314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54205618 eV energy without entropy = -375.54061122 energy(sigma->0) = -375.54157452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.1045703E+01 (-0.1328656E+00) number of electron 674.0000009 magnetization 53.7429548 augmentation part 200.9463331 magnetization 38.0366175 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.429669 electrons x Angstroem Tr[quadrupol] -14402.439281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005401 eV added-field ion interaction 12.708664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15344E+01 rms(broyden)= 0.15343E+01 rms(prec ) = 0.18180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 2.1239 0.7672 0.7672 0.6098 0.4103 0.4103 0.1247 0.2479 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35547945 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400187.46204000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.84263140 PAW double counting = 62152.41440989 -60533.91046591 entropy T*S EENTRO = -0.01360759 eigenvalues EBANDS = -2421.60312534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49635350 eV energy without entropy = -374.48274591 energy(sigma->0) = -374.49181764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.3406134E+01 (-0.1226259E+00) number of electron 674.0000009 magnetization 51.6895342 augmentation part 201.0987399 magnetization 35.9038250 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.539816 electrons x Angstroem Tr[quadrupol] -14396.841830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008525 eV added-field ion interaction 17.577162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12548E+01 rms(broyden)= 0.12547E+01 rms(prec ) = 0.13967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 2.0853 0.9252 0.9252 0.5395 0.5395 0.3678 0.3678 0.1247 0.2322 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.22085343 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400078.13444209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.54363981 PAW double counting = 62244.11966139 -60626.63325687 entropy T*S EENTRO = -0.00925691 eigenvalues EBANDS = -2534.89005038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.90248703 eV energy without entropy = -377.89323012 energy(sigma->0) = -377.89940139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.5546509E+01 (-0.1263511E+00) number of electron 674.0000009 magnetization 48.8666638 augmentation part 200.9664114 magnetization 33.6291684 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.706187 electrons x Angstroem Tr[quadrupol] -14395.626251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014590 eV added-field ion interaction 41.957487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13415E+01 rms(broyden)= 0.13415E+01 rms(prec ) = 0.16038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 1.8237 1.1826 1.1826 0.6779 0.6779 0.3769 0.3769 0.1247 0.3355 0.2511 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.59511381 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400056.06532989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30601697 PAW double counting = 62209.68771847 -60590.66900665 entropy T*S EENTRO = -0.01344292 eigenvalues EBANDS = -2585.17043007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44899568 eV energy without entropy = -383.43555276 energy(sigma->0) = -383.44451471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.5136860E+01 (-0.1971124E+00) number of electron 674.0000009 magnetization 46.7597763 augmentation part 200.5191619 magnetization 31.9657704 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.761014 electrons x Angstroem Tr[quadrupol] -14396.956724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016943 eV added-field ion interaction 54.297347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94186E+00 rms(broyden)= 0.94183E+00 rms(prec ) = 0.10345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 1.8297 1.8297 0.9282 0.6882 0.6882 0.5533 0.3657 0.3657 0.1247 0.2538 0.2238 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.93262081 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400093.15744460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.00716705 PAW double counting = 62088.53821284 -60466.33489089 entropy T*S EENTRO = -0.00412077 eigenvalues EBANDS = -2565.44776514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.58585610 eV energy without entropy = -388.58173533 energy(sigma->0) = -388.58448251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3111094E+01 (-0.7142383E-01) number of electron 674.0000009 magnetization 44.5947849 augmentation part 200.4129372 magnetization 30.1750727 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.839011 electrons x Angstroem Tr[quadrupol] -14397.142469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020594 eV added-field ion interaction 64.868917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64005E+00 rms(broyden)= 0.64003E+00 rms(prec ) = 0.67333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6731 1.9385 1.9385 0.9300 0.6658 0.6658 0.6406 0.3879 0.3879 0.4038 0.1247 0.2458 0.2364 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.50053943 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400094.93350766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.70795516 PAW double counting = 62073.24596568 -60450.41369214 entropy T*S EENTRO = -0.01096821 eigenvalues EBANDS = -2575.67360719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.69695032 eV energy without entropy = -391.68598212 energy(sigma->0) = -391.69329426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.2895219E+01 (-0.5167770E-01) number of electron 674.0000009 magnetization 41.1212902 augmentation part 200.4466014 magnetization 27.3991370 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.905627 electrons x Angstroem Tr[quadrupol] -14396.233048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023994 eV added-field ion interaction 70.019404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64739E+00 rms(broyden)= 0.64738E+00 rms(prec ) = 0.71784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.1448 2.1448 0.9010 0.9010 0.7079 0.7079 0.6498 0.3820 0.3820 0.1247 0.3137 0.2479 0.2290 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.64762653 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400073.09732204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.60180896 PAW double counting = 62093.55681886 -60471.20976171 entropy T*S EENTRO = -0.01392798 eigenvalues EBANDS = -2602.95777696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.59216973 eV energy without entropy = -394.57824175 energy(sigma->0) = -394.58752707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.3587928E+01 (-0.1174951E+00) number of electron 674.0000009 magnetization 37.9908279 augmentation part 200.4865691 magnetization 25.5091979 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.950945 electrons x Angstroem Tr[quadrupol] -14395.213298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026456 eV added-field ion interaction 67.848668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72699E+00 rms(broyden)= 0.72698E+00 rms(prec ) = 0.84031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7323 2.3171 2.3171 1.0690 1.0690 0.6968 0.6968 0.5933 0.3767 0.3767 0.3873 0.1247 0.3066 0.2442 0.2252 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.47442914 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400054.98648699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.22959666 PAW double counting = 62072.01686530 -60449.96541275 entropy T*S EENTRO = -0.01582122 eigenvalues EBANDS = -2619.81363232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.18009757 eV energy without entropy = -398.16427635 energy(sigma->0) = -398.17482383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.2695570E+01 (-0.9437616E-01) number of electron 674.0000009 magnetization 34.6498409 augmentation part 200.4300923 magnetization 23.3350213 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.942326 electrons x Angstroem Tr[quadrupol] -14395.056706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025978 eV added-field ion interaction 58.799052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70244E+00 rms(broyden)= 0.70243E+00 rms(prec ) = 0.81024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7610 2.6552 2.4315 1.2395 1.2395 0.6736 0.6736 0.5895 0.5895 0.3760 0.3760 0.1247 0.3357 0.1847 0.2429 0.2310 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.42529057 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400059.04448841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41795901 PAW double counting = 62024.83571878 -60402.66539229 entropy T*S EENTRO = -0.01611992 eigenvalues EBANDS = -2607.70900013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.87566779 eV energy without entropy = -400.85954787 energy(sigma->0) = -400.87029449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) :-0.2863621E+01 (-0.9309388E-01) number of electron 674.0000009 magnetization 29.0727442 augmentation part 200.3185840 magnetization 18.9988663 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.836072 electrons x Angstroem Tr[quadrupol] -14395.584585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020450 eV added-field ion interaction 42.190905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64062E+00 rms(broyden)= 0.64061E+00 rms(prec ) = 0.74776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 3.9373 2.3774 1.3926 1.3926 0.6776 0.6776 0.6580 0.6580 0.3782 0.3782 0.4445 0.1247 0.2943 0.2481 0.2278 0.1847 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.82267198 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400078.12756952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.32405369 PAW double counting = 61948.11159378 -60325.53344924 entropy T*S EENTRO = -0.01729511 eigenvalues EBANDS = -2573.19965853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.73928836 eV energy without entropy = -403.72199325 energy(sigma->0) = -403.73352332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12831 total energy-change (2. order) :-0.4050895E+01 (-0.1830157E+00) number of electron 674.0000009 magnetization 26.2977981 augmentation part 200.1029299 magnetization 18.6254421 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.593245 electrons x Angstroem Tr[quadrupol] -14397.615414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010296 eV added-field ion interaction 28.167008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68135E+00 rms(broyden)= 0.68134E+00 rms(prec ) = 0.81667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 4.3675 2.4802 1.4311 1.4311 0.6830 0.6830 0.6555 0.6555 0.5144 0.3780 0.3780 0.1247 0.2895 0.2621 0.2283 0.2283 0.1846 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.80892799 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400120.60976796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.31965852 PAW double counting = 61814.92937281 -60191.67545404 entropy T*S EENTRO = -0.02462024 eigenvalues EBANDS = -2518.41866503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79018334 eV energy without entropy = -407.76556310 energy(sigma->0) = -407.78197660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.1499491E+01 (-0.4414763E-01) number of electron 674.0000009 magnetization 25.7383004 augmentation part 200.0090868 magnetization 19.3824397 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.485562 electrons x Angstroem Tr[quadrupol] -14399.964400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006898 eV added-field ion interaction 40.439160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62449E+00 rms(broyden)= 0.62449E+00 rms(prec ) = 0.73583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 4.3388 2.4498 1.4230 1.4230 0.6824 0.6824 0.6617 0.6617 0.5233 0.3780 0.3780 0.1247 0.2946 0.2720 0.2389 0.2292 0.1847 0.1915 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.08447898 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400148.90782705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11973086 PAW double counting = 61742.20856157 -60118.62009331 entropy T*S EENTRO = -0.02340825 eigenvalues EBANDS = -2503.03148195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28967455 eV energy without entropy = -409.26626630 energy(sigma->0) = -409.28187180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.3387929E+00 (-0.3737035E-02) number of electron 674.0000009 magnetization 25.1544494 augmentation part 199.9990835 magnetization 19.0553462 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.479735 electrons x Angstroem Tr[quadrupol] -14400.816252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006733 eV added-field ion interaction 48.542027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59510E+00 rms(broyden)= 0.59510E+00 rms(prec ) = 0.69186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 4.3354 2.4471 1.4219 1.4219 0.6828 0.6828 0.6629 0.6629 0.2962 0.5289 0.3780 0.3780 0.1247 0.2930 0.2755 0.2386 0.2294 0.1847 0.1914 0.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.18751051 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400154.96445345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80509286 PAW double counting = 61728.48776177 -60104.85849253 entropy T*S EENTRO = -0.02418776 eigenvalues EBANDS = -2505.14206346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62846747 eV energy without entropy = -409.60427971 energy(sigma->0) = -409.62040488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.3619875E+00 (-0.2404500E-02) number of electron 674.0000009 magnetization 25.6390730 augmentation part 199.9881880 magnetization 19.8575108 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.461754 electrons x Angstroem Tr[quadrupol] -14401.177201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006238 eV added-field ion interaction 50.855765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60317E+00 rms(broyden)= 0.60317E+00 rms(prec ) = 0.70048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 4.3239 2.4137 1.2647 1.4078 1.4078 0.6867 0.6867 0.6637 0.6637 0.5521 0.3789 0.3789 0.3295 0.3295 0.1247 0.2920 0.2561 0.2332 0.2291 0.1847 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.50174386 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400160.02976577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48151899 PAW double counting = 61717.17289216 -60093.53950102 entropy T*S EENTRO = -0.02305468 eigenvalues EBANDS = -2502.43465312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99045497 eV energy without entropy = -409.96740029 energy(sigma->0) = -409.98277007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.2353435E+00 (-0.7285120E-03) number of electron 674.0000009 magnetization 28.6701037 augmentation part 199.9939058 magnetization 22.6150215 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.501741 electrons x Angstroem Tr[quadrupol] -14401.248893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007365 eV added-field ion interaction 58.253756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57935E+00 rms(broyden)= 0.57935E+00 rms(prec ) = 0.66379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 4.4029 3.0986 2.3231 1.3585 1.3585 0.6908 0.6908 0.6843 0.6843 0.6329 0.6329 0.3772 0.3772 0.3933 0.1247 0.2990 0.2537 0.2424 0.2285 0.1846 0.1926 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.89860791 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400156.61464202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67885710 PAW double counting = 61725.81130584 -60102.18068616 entropy T*S EENTRO = -0.02466801 eigenvalues EBANDS = -2513.20425072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75511145 eV energy without entropy = -409.73044345 energy(sigma->0) = -409.74688878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14166 total energy-change (2. order) : 0.7069250E+00 (-0.1599463E-01) number of electron 674.0000009 magnetization 32.2840258 augmentation part 200.0390424 magnetization 24.5318982 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.571051 electrons x Angstroem Tr[quadrupol] -14398.841152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009540 eV added-field ion interaction 45.855147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63335E+00 rms(broyden)= 0.63334E+00 rms(prec ) = 0.75450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 5.6023 4.9469 2.4198 1.3777 1.3777 0.8868 0.8868 0.6867 0.6867 0.6545 0.6545 0.5021 0.3772 0.3772 0.1247 0.3263 0.3153 0.2474 0.2474 0.2278 0.1847 0.1924 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.49782297 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400132.11019511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48661076 PAW double counting = 61764.27246480 -60140.71210916 entropy T*S EENTRO = -0.02247028 eigenvalues EBANDS = -2525.34067500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04818642 eV energy without entropy = -409.02571614 energy(sigma->0) = -409.04069632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15056 total energy-change (2. order) : 0.5131279E+00 (-0.1779684E-01) number of electron 674.0000009 magnetization 36.5339010 augmentation part 200.0519623 magnetization 27.0386928 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.631623 electrons x Angstroem Tr[quadrupol] -14396.940912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011671 eV added-field ion interaction 39.411835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65525E+00 rms(broyden)= 0.65524E+00 rms(prec ) = 0.76588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 7.4451 4.9369 2.4654 1.3824 1.3824 0.9367 0.9367 0.6845 0.6845 0.6601 0.6601 0.5013 0.3772 0.3772 0.1247 0.3175 0.3175 0.2505 0.2505 0.2271 0.2184 0.1846 0.1924 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.05238055 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400113.20373842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43452534 PAW double counting = 61764.61821082 -60140.91865739 entropy T*S EENTRO = -0.00893310 eigenvalues EBANDS = -2538.38921090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53505849 eV energy without entropy = -408.52612539 energy(sigma->0) = -408.53208079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14477 total energy-change (2. order) : 0.8129166E+00 (-0.1260252E-01) number of electron 674.0000009 magnetization 24.4902608 augmentation part 200.0344959 magnetization 14.0543906 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.764522 electrons x Angstroem Tr[quadrupol] -14395.156341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017100 eV added-field ion interaction 40.861295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74949E+00 rms(broyden)= 0.74949E+00 rms(prec ) = 0.81411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 7.5906 2.3542 1.7778 1.7778 1.4483 1.4483 0.9313 0.9313 0.6855 0.6855 0.6368 0.6368 0.5904 0.3771 0.3771 0.1247 0.3471 0.3107 0.2804 0.2456 0.2456 0.2279 0.1847 0.1924 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.49641240 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400089.40115932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55630811 PAW double counting = 61796.58940149 -60172.86853369 entropy T*S EENTRO = -0.00584834 eigenvalues EBANDS = -2563.96908717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72214191 eV energy without entropy = -407.71629357 energy(sigma->0) = -407.72019247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16983 total energy-change (2. order) :-0.3741716E+01 (-0.1357351E+00) number of electron 674.0000009 magnetization 18.6918563 augmentation part 199.9666269 magnetization 12.3276017 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.178196 electrons x Angstroem Tr[quadrupol] -14401.125182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction 5.802310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72136E+00 rms(broyden)= 0.72134E+00 rms(prec ) = 0.83625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 9.5350 2.3168 2.1071 2.1071 1.4937 1.4937 0.9761 0.9761 0.6847 0.6847 0.6293 0.6293 0.5624 0.3771 0.3771 0.3844 0.3709 0.1247 0.3034 0.2471 0.2471 0.2277 0.2218 0.1847 0.1923 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.45359790 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400186.73935067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73139106 PAW double counting = 61660.89621634 -60037.08851537 entropy T*S EENTRO = -0.02272039 eigenvalues EBANDS = -2431.57484121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46385774 eV energy without entropy = -411.44113735 energy(sigma->0) = -411.45628428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16252 total energy-change (2. order) :-0.1030263E+01 (-0.4650870E-01) number of electron 674.0000009 magnetization 9.9218058 augmentation part 199.8786103 magnetization 6.1578318 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.034150 electrons x Angstroem Tr[quadrupol] -14405.449932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.436537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62999E+00 rms(broyden)= 0.62997E+00 rms(prec ) = 0.64685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 12.1322 2.3699 2.3699 2.2496 1.5670 1.5670 1.0293 1.0293 0.6848 0.6848 0.6279 0.6279 0.5401 0.5401 0.3772 0.3772 0.3595 0.1247 0.3041 0.2817 0.2456 0.2456 0.2280 0.1923 0.1847 0.1719 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21564550 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400251.12687434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67637382 PAW double counting = 61605.29862662 -59981.48160302 entropy T*S EENTRO = -0.01882101 eigenvalues EBANDS = -2358.93783266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49412049 eV energy without entropy = -412.47529947 energy(sigma->0) = -412.48784682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16343 total energy-change (2. order) :-0.2755183E+01 (-0.5078118E-01) number of electron 674.0000009 magnetization 5.5507552 augmentation part 199.8010878 magnetization 4.0068237 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.407327 electrons x Angstroem Tr[quadrupol] -14411.045094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004854 eV added-field ion interaction -33.923525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51715E+00 rms(broyden)= 0.51711E+00 rms(prec ) = 0.59419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 13.2574 2.3733 2.3733 2.2209 1.5969 1.5969 1.0211 1.0211 0.6850 0.6850 0.6328 0.6328 0.5217 0.5217 0.3772 0.3772 0.3627 0.1247 0.2944 0.2660 0.2660 0.2468 0.2468 0.2274 0.1715 0.1932 0.1848 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.72383740 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400342.16826087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16140589 PAW double counting = 61559.53903441 -59935.80853479 entropy T*S EENTRO = 0.01612205 eigenvalues EBANDS = -2236.59327211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24930343 eV energy without entropy = -415.26542548 energy(sigma->0) = -415.25467745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14243 total energy-change (2. order) :-0.5527072E+00 (-0.1078701E-01) number of electron 674.0000009 magnetization 5.4431932 augmentation part 199.7608568 magnetization 4.5689143 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.600545 electrons x Angstroem Tr[quadrupol] -14413.103922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010551 eV added-field ion interaction -53.598922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45685E+00 rms(broyden)= 0.45680E+00 rms(prec ) = 0.55810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 13.4476 2.3839 2.3839 2.2159 1.5999 1.5999 1.0010 1.0010 0.6848 0.6848 0.6391 0.6391 0.5051 0.5051 0.3777 0.3777 0.3207 0.3207 0.3601 0.1247 0.3011 0.2681 0.2452 0.2452 0.2280 0.1847 0.1923 0.1728 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.04274319 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400375.51159056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65487142 PAW double counting = 61541.89985789 -59918.34943075 entropy T*S EENTRO = 0.00927637 eigenvalues EBANDS = -2183.42810281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80201065 eV energy without entropy = -415.81128702 energy(sigma->0) = -415.80510277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) : 0.4087915E-01 (-0.6524498E-03) number of electron 674.0000009 magnetization 5.2842474 augmentation part 199.8088209 magnetization 4.4500652 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.589620 electrons x Angstroem Tr[quadrupol] -14412.791955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010171 eV added-field ion interaction -54.383126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42332E+00 rms(broyden)= 0.42332E+00 rms(prec ) = 0.51762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 14.3562 2.4760 2.4760 2.0611 1.6501 1.6501 0.9871 0.9871 0.7061 0.7061 0.6773 0.6773 0.6587 0.6587 0.5546 0.5546 0.3772 0.3772 0.3545 0.1247 0.3112 0.2963 0.2460 0.2460 0.2281 0.2242 0.1924 0.1847 0.1723 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.25891944 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400367.66949301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64046014 PAW double counting = 61544.17141265 -59920.70484546 entropy T*S EENTRO = 0.00715526 eigenvalues EBANDS = -2190.34510511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76113150 eV energy without entropy = -415.76828676 energy(sigma->0) = -415.76351659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12210 total energy-change (2. order) :-0.1922168E+00 (-0.2517008E-02) number of electron 674.0000009 magnetization 4.1417428 augmentation part 199.8648489 magnetization 3.4251103 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.592049 electrons x Angstroem Tr[quadrupol] -14412.523363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010255 eV added-field ion interaction -54.607140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39047E+00 rms(broyden)= 0.39047E+00 rms(prec ) = 0.46898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 16.3301 2.4765 2.4765 1.9164 1.9164 1.5758 1.1410 1.1410 0.8905 0.8905 0.6850 0.6850 0.6292 0.6292 0.5706 0.5706 0.3771 0.3771 0.1247 0.3441 0.3441 0.3027 0.2635 0.2446 0.2446 0.2279 0.1925 0.1847 0.1875 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.03482157 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400353.72051964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32738778 PAW double counting = 61584.85920805 -59961.85566820 entropy T*S EENTRO = 0.00888406 eigenvalues EBANDS = -2203.48782651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95334829 eV energy without entropy = -415.96223235 energy(sigma->0) = -415.95630964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.2878795E+00 (-0.3994901E-02) number of electron 674.0000009 magnetization 2.6514129 augmentation part 199.9233193 magnetization 2.1365742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.634189 electrons x Angstroem Tr[quadrupol] -14412.816725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011766 eV added-field ion interaction -56.601672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27983E+00 rms(broyden)= 0.27983E+00 rms(prec ) = 0.34639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 18.6981 2.2269 2.2269 2.2066 2.2066 1.4170 1.4170 1.3964 0.8877 0.8877 0.6854 0.6854 0.6088 0.6088 0.5610 0.5610 0.5433 0.3770 0.3770 0.3582 0.1247 0.3147 0.2985 0.2279 0.2489 0.2476 0.2401 0.1923 0.1847 0.1806 0.1711 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.03877817 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400342.73514546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80073893 PAW double counting = 61656.07837749 -60033.90421836 entropy T*S EENTRO = 0.00416279 eigenvalues EBANDS = -2211.40428593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24122778 eV energy without entropy = -416.24539057 energy(sigma->0) = -416.24261538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12520 total energy-change (2. order) :-0.3134056E+00 (-0.2906489E-02) number of electron 674.0000009 magnetization 1.5392541 augmentation part 199.9932615 magnetization 1.3037286 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.661919 electrons x Angstroem Tr[quadrupol] -14413.007107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012818 eV added-field ion interaction -57.101690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24556E+00 rms(broyden)= 0.24556E+00 rms(prec ) = 0.31184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 20.5206 2.4176 2.4176 2.0658 2.0658 1.4814 1.4814 1.4863 0.8895 0.8895 0.6859 0.6859 0.6062 0.6062 0.6219 0.6122 0.6122 0.3771 0.3771 0.1247 0.3612 0.3066 0.3051 0.3051 0.2278 0.2496 0.2430 0.2430 0.1924 0.1847 0.1805 0.1715 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.53770879 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400328.90272813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29990018 PAW double counting = 61666.44044649 -60044.62158616 entropy T*S EENTRO = 0.00329454 eigenvalues EBANDS = -2224.19203374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55463341 eV energy without entropy = -416.55792795 energy(sigma->0) = -416.55573159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.1113225E+00 (-0.1399341E-02) number of electron 674.0000009 magnetization 1.3421685 augmentation part 200.0421173 magnetization 1.3342808 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.664503 electrons x Angstroem Tr[quadrupol] -14412.896365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012918 eV added-field ion interaction -55.341923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22984E+00 rms(broyden)= 0.22984E+00 rms(prec ) = 0.29574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 21.1849 2.4985 2.4985 2.0515 2.0515 1.6157 1.4519 1.4519 0.9269 0.9269 0.6867 0.6867 0.7070 0.7070 0.5615 0.5615 0.5822 0.3771 0.3771 0.4398 0.3449 0.3449 0.1247 0.3028 0.2687 0.2456 0.2456 0.2279 0.2335 0.1924 0.1847 0.1800 0.1714 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.29737559 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400312.40821363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05544071 PAW double counting = 61648.24421447 -60026.44802757 entropy T*S EENTRO = 0.00324900 eigenvalues EBANDS = -2242.29035910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66595592 eV energy without entropy = -416.66920492 energy(sigma->0) = -416.66703892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.3459164E-01 (-0.5363517E-03) number of electron 674.0000009 magnetization 1.4905406 augmentation part 200.0638811 magnetization 1.5118873 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.635793 electrons x Angstroem Tr[quadrupol] -14412.479781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011826 eV added-field ion interaction -51.053910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20808E+00 rms(broyden)= 0.20808E+00 rms(prec ) = 0.26653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 21.3518 2.5447 2.5447 2.0594 2.0594 1.7094 1.4382 1.4382 0.9662 0.9662 0.6872 0.6872 0.7626 0.7626 0.5738 0.5738 0.5276 0.5276 0.3771 0.3771 0.3632 0.3632 0.1247 0.3046 0.2884 0.2469 0.2469 0.2364 0.2280 0.2095 0.1924 0.1847 0.1799 0.1715 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.58648101 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400297.05646065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94137678 PAW double counting = 61645.13248580 -60023.34272314 entropy T*S EENTRO = 0.00299631 eigenvalues EBANDS = -2261.84506827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70054756 eV energy without entropy = -416.70354387 energy(sigma->0) = -416.70154633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.7971945E-01 (-0.5095756E-03) number of electron 674.0000009 magnetization 1.7264359 augmentation part 200.0791250 magnetization 1.6974843 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.582804 electrons x Angstroem Tr[quadrupol] -14411.763943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009937 eV added-field ion interaction -45.060069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17340E+00 rms(broyden)= 0.17340E+00 rms(prec ) = 0.22015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 21.5180 2.6303 2.6303 2.0685 2.0685 1.7586 1.4181 1.4181 1.0722 1.0722 0.8144 0.8144 0.6868 0.6868 0.5983 0.5983 0.5418 0.5418 0.4793 0.3771 0.3771 0.3590 0.1247 0.3091 0.3016 0.2735 0.2279 0.2489 0.2422 0.2422 0.1924 0.1847 0.1814 0.1678 0.1718 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.58221029 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400277.09811426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77981815 PAW double counting = 61648.03455385 -60026.25988777 entropy T*S EENTRO = 0.00293836 eigenvalues EBANDS = -2287.70215023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78026701 eV energy without entropy = -416.78320536 energy(sigma->0) = -416.78124646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.1194362E+00 (-0.6737325E-03) number of electron 674.0000009 magnetization 1.9466402 augmentation part 200.0960733 magnetization 1.8408878 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.510941 electrons x Angstroem Tr[quadrupol] -14411.164992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007637 eV added-field ion interaction -28.832663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13368E+00 rms(broyden)= 0.13368E+00 rms(prec ) = 0.16566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 21.6570 2.6906 2.6906 2.0755 2.0755 1.9202 1.4087 1.4087 1.2130 1.2130 0.8343 0.8343 0.6861 0.6861 0.6003 0.6003 0.5698 0.5698 0.5277 0.3771 0.3771 0.1247 0.3632 0.3221 0.3221 0.2982 0.2616 0.2453 0.2453 0.2279 0.2350 0.1924 0.1847 0.1800 0.1712 0.1699 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.81191640 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400250.88183194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56019499 PAW double counting = 61653.23630050 -60031.49004572 entropy T*S EENTRO = 0.00224885 eigenvalues EBANDS = -2330.01885086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89970317 eV energy without entropy = -416.90195202 energy(sigma->0) = -416.90045279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.1598297E+00 (-0.7771514E-03) number of electron 674.0000009 magnetization 1.8423467 augmentation part 200.1172509 magnetization 1.6479468 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.416806 electrons x Angstroem Tr[quadrupol] -14409.667578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005082 eV added-field ion interaction -26.007760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10340E+00 rms(broyden)= 0.10340E+00 rms(prec ) = 0.12370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 21.9235 2.7557 2.7557 2.0875 2.0875 2.0700 1.4673 1.4673 1.2524 1.2524 0.8670 0.8670 0.6862 0.6862 0.6353 0.6353 0.5955 0.5955 0.5272 0.5272 0.3771 0.3771 0.3490 0.3490 0.1247 0.3066 0.2961 0.2506 0.2451 0.2451 0.2279 0.2360 0.1924 0.1847 0.1801 0.1713 0.1693 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.63937454 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400217.58700351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28407772 PAW double counting = 61654.50931783 -60032.76398242 entropy T*S EENTRO = 0.00228063 eigenvalues EBANDS = -2366.02396227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05953288 eV energy without entropy = -417.06181351 energy(sigma->0) = -417.06029309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.1483257E+00 (-0.4327079E-03) number of electron 674.0000009 magnetization 1.6619413 augmentation part 200.1391581 magnetization 1.4461435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.349623 electrons x Angstroem Tr[quadrupol] -14408.743078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003576 eV added-field ion interaction -19.729371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85238E-01 rms(broyden)= 0.85236E-01 rms(prec ) = 0.10070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 21.9979 3.1584 3.1584 2.0995 2.0995 2.1595 1.4475 1.4475 1.3838 1.3838 0.9289 0.9289 0.6864 0.6864 0.7317 0.7317 0.5918 0.5918 0.5566 0.5566 0.3771 0.3771 0.3830 0.3503 0.1247 0.3199 0.2990 0.2912 0.2508 0.2448 0.2448 0.2279 0.2340 0.1924 0.1847 0.1801 0.1713 0.1692 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.91926948 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400193.29411229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04798324 PAW double counting = 61652.95001325 -60031.22032422 entropy T*S EENTRO = 0.00229748 eigenvalues EBANDS = -2396.49335013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20785859 eV energy without entropy = -417.21015607 energy(sigma->0) = -417.20862442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12581 total energy-change (2. order) :-0.1287764E+00 (-0.1201623E-02) number of electron 674.0000009 magnetization 1.4521036 augmentation part 200.1708307 magnetization 1.1938849 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.211347 electrons x Angstroem Tr[quadrupol] -14406.716755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001307 eV added-field ion interaction -10.665250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60205E-01 rms(broyden)= 0.60200E-01 rms(prec ) = 0.66510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 21.9435 3.5584 3.5584 2.1057 2.1057 1.8679 1.8679 1.7882 1.3592 1.3592 0.8857 0.8857 0.6864 0.6864 0.7769 0.7769 0.5955 0.5955 0.5829 0.5829 0.5309 0.3771 0.3771 0.3515 0.3515 0.1247 0.3130 0.3031 0.2848 0.2493 0.2444 0.2444 0.2279 0.2341 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98565958 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400146.26926329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77332480 PAW double counting = 61660.90849859 -60039.26107874 entropy T*S EENTRO = 0.00212137 eigenvalues EBANDS = -2452.35626190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33663500 eV energy without entropy = -417.33875636 energy(sigma->0) = -417.33734212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11861 total energy-change (2. order) :-0.3312278E-01 (-0.6757693E-03) number of electron 674.0000009 magnetization 0.8858486 augmentation part 200.1851149 magnetization 0.6285889 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.117284 electrons x Angstroem Tr[quadrupol] -14405.290870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -4.168859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50946E-01 rms(broyden)= 0.50943E-01 rms(prec ) = 0.54368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 22.0856 5.2429 2.7404 2.1100 2.1100 2.3649 2.3649 1.4723 1.4105 1.4105 0.8760 0.8760 0.8399 0.8399 0.6864 0.6864 0.6660 0.5985 0.5985 0.5828 0.5828 0.3771 0.3771 0.1247 0.3748 0.3566 0.3319 0.3128 0.2950 0.2784 0.2486 0.2445 0.2445 0.2279 0.2341 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48295499 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400113.12757564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65285175 PAW double counting = 61676.17398126 -60054.63222761 entropy T*S EENTRO = 0.00169847 eigenvalues EBANDS = -2491.80180560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36975778 eV energy without entropy = -417.37145625 energy(sigma->0) = -417.37032394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11883 total energy-change (2. order) :-0.6985341E-01 (-0.8028952E-03) number of electron 674.0000009 magnetization 0.5214904 augmentation part 200.1981422 magnetization 0.3653360 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.056726 electrons x Angstroem Tr[quadrupol] -14403.974858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -1.677832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39224E-01 rms(broyden)= 0.39221E-01 rms(prec ) = 0.41644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 22.4169 6.3577 2.5727 2.5727 2.1105 2.1105 2.1375 1.4549 1.4549 1.4783 0.9259 0.9259 0.8648 0.8648 0.6864 0.6864 0.8444 0.5950 0.5950 0.5680 0.5680 0.5525 0.3771 0.3771 0.1247 0.3648 0.3469 0.3294 0.3044 0.2964 0.2664 0.2487 0.2446 0.2439 0.2279 0.2342 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97429076 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400083.84818612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51156476 PAW double counting = 61691.05394355 -60069.62773953 entropy T*S EENTRO = 0.00116390 eigenvalues EBANDS = -2523.38501311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43961119 eV energy without entropy = -417.44077509 energy(sigma->0) = -417.43999916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.7585593E-01 (-0.3889410E-03) number of electron 674.0000009 magnetization 0.3793067 augmentation part 200.2060260 magnetization 0.3079136 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.046919 electrons x Angstroem Tr[quadrupol] -14403.589128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.387745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32153E-01 rms(broyden)= 0.32152E-01 rms(prec ) = 0.36236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 22.5552 6.8593 2.5613 2.5613 2.1113 2.1113 2.0579 1.4987 1.4987 1.4460 1.4460 0.8790 0.8790 0.6864 0.6864 0.8490 0.8490 0.5941 0.5941 0.5896 0.5729 0.5729 0.3771 0.3771 0.4343 0.1247 0.3580 0.3485 0.3221 0.3014 0.2933 0.2603 0.2495 0.2441 0.2441 0.2279 0.2339 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26440721 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400075.29568933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42394843 PAW double counting = 61691.91099535 -60070.50899136 entropy T*S EENTRO = 0.00108907 eigenvalues EBANDS = -2532.19159108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51546712 eV energy without entropy = -417.51655619 energy(sigma->0) = -417.51583014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11647 total energy-change (2. order) :-0.7916098E-01 (-0.4957060E-03) number of electron 674.0000009 magnetization 0.4245074 augmentation part 200.2108284 magnetization 0.3966977 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.040679 electrons x Angstroem Tr[quadrupol] -14403.213157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.203187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26828E-01 rms(broyden)= 0.26827E-01 rms(prec ) = 0.29676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 22.5311 7.9386 2.5126 2.5126 2.1122 2.1122 2.2730 1.6069 1.6069 1.4764 1.4764 0.9557 0.9557 0.8558 0.8558 0.6864 0.6864 0.5954 0.5954 0.6168 0.6168 0.5928 0.5928 0.3771 0.3771 0.1247 0.3714 0.3554 0.3240 0.3141 0.2966 0.2881 0.2577 0.2486 0.2442 0.2442 0.2279 0.2341 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44898074 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400068.58463020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35434813 PAW double counting = 61691.65354363 -60070.25724812 entropy T*S EENTRO = 0.00118796 eigenvalues EBANDS = -2539.09117483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59462810 eV energy without entropy = -417.59581605 energy(sigma->0) = -417.59502408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.6035499E-01 (-0.4658754E-03) number of electron 674.0000009 magnetization 0.2198498 augmentation part 200.2105171 magnetization 0.1722926 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.005800 electrons x Angstroem Tr[quadrupol] -14402.399984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.396485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28121E-01 rms(broyden)= 0.28120E-01 rms(prec ) = 0.29531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 22.9403 6.5070 2.8418 2.0656 2.0656 2.3182 1.7780 1.7780 1.1649 1.1649 0.8429 0.8429 0.6210 0.6210 0.7624 0.7624 0.6120 0.5743 0.5743 0.4784 0.4328 0.1353 0.3714 0.3615 0.3187 0.3187 0.1655 0.1687 0.1712 0.1811 0.1912 0.1878 0.3051 0.2938 0.2754 0.2310 0.2310 0.2511 0.2477 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25573076 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400056.81544460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30339292 PAW double counting = 61693.78772329 -60072.38329343 entropy T*S EENTRO = 0.00107345 eigenvalues EBANDS = -2551.68453007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65498308 eV energy without entropy = -417.65605654 energy(sigma->0) = -417.65534090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.1938608E-01 (-0.2936634E-03) number of electron 674.0000009 magnetization 0.1977457 augmentation part 200.1954542 magnetization 0.1829631 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.044019 electrons x Angstroem Tr[quadrupol] -14402.711010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.352696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15987E-01 rms(broyden)= 0.15984E-01 rms(prec ) = 0.16734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 22.8919 8.4442 2.8044 2.0721 2.0721 1.9998 1.9998 2.0648 1.2026 1.2026 0.8159 0.8159 0.8329 0.8329 0.6193 0.6193 0.6306 0.5681 0.5681 0.5406 0.5406 0.1421 0.3919 0.3649 0.1653 0.1687 0.1716 0.1807 0.1876 0.1912 0.3320 0.3320 0.2980 0.2960 0.2960 0.2672 0.2311 0.2311 0.2503 0.2403 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29946364 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400066.28426404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33262049 PAW double counting = 61685.78604540 -60064.30233898 entropy T*S EENTRO = 0.00109853 eigenvalues EBANDS = -2540.38735880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67436917 eV energy without entropy = -417.67546769 energy(sigma->0) = -417.67473534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.4484335E-01 (-0.1378360E-03) number of electron 674.0000009 magnetization 0.0393613 augmentation part 200.1914111 magnetization 0.0158126 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.029790 electrons x Angstroem Tr[quadrupol] -14402.281816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.303237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12377E-01 rms(broyden)= 0.12376E-01 rms(prec ) = 0.13420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 23.0912 9.4038 2.8134 2.0681 2.0681 2.0855 2.0855 1.8905 1.3519 1.3519 0.9456 0.8192 0.8192 0.6100 0.6100 0.7887 0.7887 0.5643 0.5643 0.5980 0.5980 0.4685 0.3892 0.3513 0.3513 0.1497 0.3192 0.3033 0.3033 0.1649 0.1683 0.1729 0.1805 0.1886 0.1908 0.2852 0.2694 0.2311 0.2311 0.2506 0.2414 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34895401 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400059.94366577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29224813 PAW double counting = 61685.51497880 -60063.99617808 entropy T*S EENTRO = 0.00105841 eigenvalues EBANDS = -2546.81697262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71921252 eV energy without entropy = -417.72027093 energy(sigma->0) = -417.71956532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.2996356E-01 (-0.5216609E-04) number of electron 674.0000009 magnetization -0.0629762 augmentation part 200.1896107 magnetization -0.0585612 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.040767 electrons x Angstroem Tr[quadrupol] -14402.223978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -3.638492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10216E-01 rms(broyden)= 0.10216E-01 rms(prec ) = 0.11760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 23.1681 10.1013 2.8187 2.0568 2.0568 2.1774 2.1774 1.7141 1.4773 1.4773 1.0768 0.8164 0.8164 0.8477 0.8477 0.6170 0.6170 0.5984 0.5984 0.6230 0.5870 0.4716 0.4072 0.1432 0.3600 0.3600 0.1654 0.1685 0.1725 0.1807 0.1881 0.1911 0.3273 0.3273 0.3001 0.3001 0.2924 0.2685 0.2313 0.2313 0.2505 0.2408 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01367650 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400059.93124691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26244686 PAW double counting = 61684.48455912 -60062.95639828 entropy T*S EENTRO = 0.00104795 eigenvalues EBANDS = -2545.50362592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74917608 eV energy without entropy = -417.75022403 energy(sigma->0) = -417.74952539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.2917497E-01 (-0.3355043E-04) number of electron 674.0000009 magnetization -0.0372044 augmentation part 200.1902108 magnetization -0.0124343 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.051856 electrons x Angstroem Tr[quadrupol] -14402.199414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -4.937581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E-01 rms(broyden)= 0.11205E-01 rms(prec ) = 0.14256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 23.0716 10.9564 2.7845 2.0769 2.0769 2.3542 2.3542 1.6089 1.4024 1.4024 1.2238 1.2238 0.8227 0.8227 0.6239 0.6239 0.7389 0.7389 0.5986 0.5797 0.5797 0.5552 0.4627 0.1361 0.3867 0.3594 0.3501 0.1657 0.1684 0.1724 0.1808 0.1887 0.1906 0.3223 0.3223 0.2993 0.2993 0.2934 0.2684 0.2314 0.2314 0.2505 0.2452 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71455702 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400060.26565701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23047644 PAW double counting = 61684.39976452 -60062.87933546 entropy T*S EENTRO = 0.00105376 eigenvalues EBANDS = -2543.85957492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77835105 eV energy without entropy = -417.77940481 energy(sigma->0) = -417.77870230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.3744935E-01 (-0.3489902E-04) number of electron 674.0000009 magnetization 0.0292240 augmentation part 200.1905495 magnetization 0.0466968 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.057111 electrons x Angstroem Tr[quadrupol] -14402.143263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -5.437948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11353E-01 rms(broyden)= 0.11353E-01 rms(prec ) = 0.16065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 20.0326 8.1649 2.0193 2.0193 2.4186 2.2050 2.2050 1.3189 1.3189 1.0747 1.0747 0.9016 0.7718 0.7718 0.7850 0.5291 0.5291 0.6183 0.6183 0.5442 0.5226 0.3891 0.3891 0.1356 0.3501 0.1658 0.1686 0.1796 0.1845 0.1928 0.2087 0.3158 0.2910 0.2978 0.3078 0.2690 0.2337 0.2488 0.2488 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21417313 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400059.75028812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19254482 PAW double counting = 61684.51281049 -60062.99696745 entropy T*S EENTRO = 0.00110671 eigenvalues EBANDS = -2543.86954458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81580040 eV energy without entropy = -417.81690711 energy(sigma->0) = -417.81616931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.5319793E-02 (-0.1033561E-04) number of electron 674.0000009 magnetization -0.0731726 augmentation part 200.1894639 magnetization -0.0711088 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.058721 electrons x Angstroem Tr[quadrupol] -14402.189554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -5.591288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67447E-02 rms(broyden)= 0.67443E-02 rms(prec ) = 0.83299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 20.0460 8.8647 2.0313 2.0313 2.4481 2.4481 2.2274 1.5633 1.5633 1.1122 1.1122 0.7729 0.7729 0.7794 0.7794 0.5431 0.5431 0.6263 0.6263 0.5395 0.5395 0.1201 0.4087 0.3735 0.3735 0.3480 0.1659 0.1685 0.1766 0.1829 0.1911 0.2078 0.3150 0.2859 0.2974 0.3081 0.2689 0.2337 0.2427 0.2487 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06082761 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400061.07677555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19287043 PAW double counting = 61684.03356341 -60062.51270751 entropy T*S EENTRO = 0.00111493 eigenvalues EBANDS = -2542.40037810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82112019 eV energy without entropy = -417.82223512 energy(sigma->0) = -417.82149184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2049498E-01 (-0.2098830E-04) number of electron 674.0000009 magnetization -0.0402244 augmentation part 200.1889878 magnetization -0.0197914 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.075893 electrons x Angstroem Tr[quadrupol] -14402.311059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -7.226356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59085E-02 rms(broyden)= 0.59079E-02 rms(prec ) = 0.66257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 20.1830 9.7197 1.9890 1.9890 2.4258 2.4181 2.4181 1.4886 1.4886 1.3511 1.3511 0.7900 0.7900 0.7835 0.7835 0.6704 0.6449 0.5847 0.5847 0.5077 0.5077 0.5219 0.1087 0.3918 0.3918 0.3529 0.1659 0.1687 0.1762 0.1817 0.1911 0.2034 0.3204 0.3204 0.3001 0.2978 0.2723 0.2690 0.2338 0.2428 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42569248 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400064.40850326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17379198 PAW double counting = 61683.52062238 -60062.01145266 entropy T*S EENTRO = 0.00114717 eigenvalues EBANDS = -2537.42327787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84161517 eV energy without entropy = -417.84276234 energy(sigma->0) = -417.84199756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) :-0.1158396E-01 (-0.1943507E-04) number of electron 674.0000009 magnetization -0.0037746 augmentation part 200.1883337 magnetization 0.0098480 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.089643 electrons x Angstroem Tr[quadrupol] -14402.457343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -7.198329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44608E-02 rms(broyden)= 0.44602E-02 rms(prec ) = 0.58452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 20.0963 10.5908 2.6250 2.6250 1.9781 1.9781 2.3714 1.9602 1.4545 1.4545 1.1834 0.9430 0.9430 0.7905 0.7905 0.7014 0.5416 0.5416 0.6044 0.6044 0.5912 0.5455 0.4579 0.1093 0.3948 0.3801 0.3503 0.1659 0.1686 0.1759 0.1823 0.1915 0.2011 0.3156 0.3156 0.2996 0.2957 0.2337 0.2674 0.2674 0.2432 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45365225 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400066.81934220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16491721 PAW double counting = 61682.98259447 -60061.47662616 entropy T*S EENTRO = 0.00114549 eigenvalues EBANDS = -2535.03990478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85319913 eV energy without entropy = -417.85434462 energy(sigma->0) = -417.85358096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9921 total energy-change (2. order) :-0.4483745E-02 (-0.1408323E-04) number of electron 674.0000009 magnetization -0.0032039 augmentation part 200.1881490 magnetization 0.0030369 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.098093 electrons x Angstroem Tr[quadrupol] -14402.486665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -8.754893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29353E-02 rms(broyden)= 0.29347E-02 rms(prec ) = 0.31870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 20.0873 11.0247 2.8016 2.8016 1.9723 1.9723 2.2505 1.9319 1.5397 1.4173 1.4173 0.9581 0.9581 0.7900 0.7900 0.7032 0.5569 0.5569 0.6100 0.6100 0.6170 0.5753 0.1075 0.4115 0.3911 0.3911 0.1659 0.1687 0.1759 0.1815 0.1915 0.2011 0.3526 0.3301 0.3301 0.3086 0.3086 0.2972 0.2337 0.2676 0.2676 0.2431 0.2468 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89704252 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400068.70076262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16232276 PAW double counting = 61682.26690275 -60060.75948810 entropy T*S EENTRO = 0.00118721 eigenvalues EBANDS = -2531.60525200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85768287 eV energy without entropy = -417.85887008 energy(sigma->0) = -417.85807861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8019 total energy-change (2. order) :-0.9871932E-03 (-0.3421957E-05) number of electron 674.0000009 magnetization 0.0104347 augmentation part 200.1878998 magnetization 0.0155937 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.102462 electrons x Angstroem Tr[quadrupol] -14402.505594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -9.756200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23861E-02 rms(broyden)= 0.23858E-02 rms(prec ) = 0.27358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 11.4571 11.4571 2.6891 2.6891 2.0489 2.0489 1.6175 1.6175 1.4319 1.4319 0.9209 0.9209 0.7036 0.7036 0.6790 0.5517 0.5517 0.5806 0.5806 0.5060 0.5060 0.0749 0.3884 0.3669 0.3485 0.1926 0.1657 0.1685 0.1759 0.1794 0.3195 0.3086 0.2948 0.2875 0.2330 0.2700 0.2618 0.2436 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.89570940 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400069.85405250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16253870 PAW double counting = 61681.79368245 -60060.28417362 entropy T*S EENTRO = 0.00118472 eigenvalues EBANDS = -2529.45392382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85867007 eV energy without entropy = -417.85985478 energy(sigma->0) = -417.85906497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) :-0.1631042E-03 (-0.1315933E-05) number of electron 674.0000009 magnetization 0.0081718 augmentation part 200.1874603 magnetization 0.0089661 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.104373 electrons x Angstroem Tr[quadrupol] -14402.514424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -10.249551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15476E-02 rms(broyden)= 0.15473E-02 rms(prec ) = 0.17059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 11.7430 11.7430 3.2780 2.5615 1.6121 1.6121 2.0171 2.0171 1.4504 1.4504 0.9953 0.9953 0.7593 0.7593 0.6891 0.5315 0.5315 0.5670 0.5670 0.5568 0.5568 0.4773 0.0752 0.3860 0.3620 0.3484 0.1657 0.1684 0.1926 0.1756 0.1797 0.3173 0.3082 0.2946 0.2702 0.2655 0.2330 0.2401 0.2544 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40234649 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400070.43943314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16355701 PAW double counting = 61681.55806739 -60060.04567535 entropy T*S EENTRO = 0.00117968 eigenvalues EBANDS = -2528.37923985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85883317 eV energy without entropy = -417.86001286 energy(sigma->0) = -417.85922640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6897 total energy-change (2. order) :-0.5301021E-03 (-0.1310722E-05) number of electron 674.0000009 magnetization -0.0046471 augmentation part 200.1874262 magnetization -0.0046924 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.107430 electrons x Angstroem Tr[quadrupol] -14402.539323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -10.549788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13396E-02 rms(broyden)= 0.13392E-02 rms(prec ) = 0.17160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 11.9415 11.9415 3.5578 2.5651 1.6161 1.6161 1.9866 1.9866 1.5738 1.4111 1.4111 0.7977 0.7977 0.8076 0.5709 0.5709 0.6849 0.6386 0.6386 0.0788 0.5908 0.5145 0.5145 0.3859 0.1656 0.1685 0.1749 0.1808 0.1909 0.3623 0.3502 0.3275 0.3221 0.3063 0.2956 0.2702 0.2649 0.2334 0.2527 0.2409 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10209114 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400071.04178273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16351217 PAW double counting = 61681.23836399 -60059.72439679 entropy T*S EENTRO = 0.00116596 eigenvalues EBANDS = -2527.47868162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85936327 eV energy without entropy = -417.86052924 energy(sigma->0) = -417.85975193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6956 total energy-change (2. order) :-0.6847481E-03 (-0.1426313E-05) number of electron 674.0000009 magnetization -0.0068431 augmentation part 200.1877097 magnetization -0.0051406 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.111199 electrons x Angstroem Tr[quadrupol] -14402.753974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -6.938569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25277E-02 rms(broyden)= 0.25275E-02 rms(prec ) = 0.36238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 12.1695 12.1695 3.6395 2.5535 1.6243 1.6243 2.0099 2.0099 1.7631 1.4517 1.4517 0.8285 0.8285 0.8366 0.7148 0.7047 0.5939 0.5939 0.5906 0.5906 0.5046 0.5046 0.0745 0.4261 0.3930 0.3610 0.3478 0.1656 0.1685 0.1739 0.1806 0.1914 0.3167 0.3064 0.2939 0.2939 0.2702 0.2652 0.2336 0.2524 0.2408 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71328622 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400071.36817589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16234603 PAW double counting = 61680.95866167 -60059.44399758 entropy T*S EENTRO = 0.00117516 eigenvalues EBANDS = -2530.76370824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86004802 eV energy without entropy = -417.86122319 energy(sigma->0) = -417.86043974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5206 total energy-change (2. order) :-0.2247431E-03 (-0.4052179E-06) number of electron 674.0000009 magnetization -0.0040803 augmentation part 200.1877874 magnetization -0.0020795 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.111610 electrons x Angstroem Tr[quadrupol] -14402.847838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -5.299176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12684E-02 rms(broyden)= 0.12680E-02 rms(prec ) = 0.17904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 12.2514 12.2514 3.7233 2.5604 1.6430 1.6430 2.0698 2.0698 1.8382 1.4879 1.4879 0.9150 0.8624 0.8624 0.7582 0.7582 0.5914 0.5914 0.6227 0.6227 0.5034 0.5034 0.5281 0.0634 0.3972 0.3809 0.3545 0.1657 0.1686 0.1737 0.1800 0.1932 0.3384 0.3181 0.3053 0.2954 0.2756 0.2702 0.2624 0.2336 0.2524 0.2401 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.35267624 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400071.54628928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16219657 PAW double counting = 61680.93712549 -60059.42220993 entropy T*S EENTRO = 0.00118098 eigenvalues EBANDS = -2532.22531743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86027277 eV energy without entropy = -417.86145374 energy(sigma->0) = -417.86066643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) :-0.1558440E-03 (-0.4593541E-06) number of electron 674.0000009 magnetization -0.0058038 augmentation part 200.1877278 magnetization -0.0044407 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.111545 electrons x Angstroem Tr[quadrupol] -14402.896245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -4.630477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63699E-03 rms(broyden)= 0.63616E-03 rms(prec ) = 0.85877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 11.2062 9.3607 3.6448 2.3482 1.9979 1.9979 1.7460 1.7460 0.9845 0.9845 1.1088 0.8965 0.8965 0.5928 0.5928 0.7250 0.6719 0.6719 0.5901 0.5671 0.5671 0.0371 0.4121 0.3922 0.1654 0.1684 0.1810 0.1810 0.3680 0.3518 0.3199 0.3065 0.2933 0.2789 0.2316 0.2698 0.2658 0.2435 0.2435 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.02137521 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400071.82543862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16259621 PAW double counting = 61681.07112479 -60059.55621710 entropy T*S EENTRO = 0.00119098 eigenvalues EBANDS = -2532.61542469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86042861 eV energy without entropy = -417.86161959 energy(sigma->0) = -417.86082560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4063 total energy-change (2. order) :-0.6359440E-04 (-0.1688523E-06) number of electron 674.0000009 magnetization -0.0023320 augmentation part 200.1877238 magnetization -0.0006686 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112118 electrons x Angstroem Tr[quadrupol] -14402.928460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -4.319752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68598E-03 rms(broyden)= 0.68541E-03 rms(prec ) = 0.94587E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 10.9723 9.7714 3.9276 2.3849 2.1061 2.1061 1.7385 1.6212 0.9848 0.9848 1.0125 1.0125 0.9284 0.7284 0.7284 0.7085 0.5810 0.5810 0.5818 0.5818 0.6036 0.0412 0.5005 0.4073 0.3744 0.3690 0.1654 0.1683 0.1816 0.1816 0.3327 0.3194 0.3025 0.2924 0.2786 0.2308 0.2699 0.2628 0.2392 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33209646 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400072.10659535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16282148 PAW double counting = 61681.18449005 -60059.67027505 entropy T*S EENTRO = 0.00119175 eigenvalues EBANDS = -2532.64458614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86049220 eV energy without entropy = -417.86168395 energy(sigma->0) = -417.86088945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3059 total energy-change (2. order) : 0.8605144E-05 (-0.6044562E-07) number of electron 674.0000009 magnetization -0.0023320 augmentation part 200.1877238 magnetization -0.0006686 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112481 electrons x Angstroem Tr[quadrupol] -14402.935189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -4.333753 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31809320 Ewald energy TEWEN = 350159.92973129 -Hartree energ DENC = -400072.24468612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16306805 PAW double counting = 61681.20432272 -60059.68994209 entropy T*S EENTRO = 0.00118839 eigenvalues EBANDS = -2532.49289236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86048360 eV energy without entropy = -417.86167199 energy(sigma->0) = -417.86087973 -------------------------------------------------------------------------------------------------------- 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 -73.8472 2 -73.8420 3 -73.8508 4 -73.8343 5 -73.8535 6 -73.8250 7 -73.8436 8 -73.8519 9 -73.8217 10 -73.8402 11 -73.8366 12 -73.8383 13 -73.8267 14 -73.8298 15 -73.8439 16 -73.8357 17 -74.3569 18 -74.3573 19 -74.3653 20 -74.3520 21 -74.3515 22 -74.3569 23 -74.3557 24 -74.3393 25 -74.3626 26 -74.3681 27 -74.3499 28 -74.3365 29 -74.3701 30 -74.3580 31 -74.3309 32 -74.3658 33 -74.3642 34 -74.3335 35 -74.3776 36 -74.3514 37 -74.3378 38 -74.3500 39 -74.3491 40 -74.3435 41 -74.3574 42 -74.3662 43 -74.3686 44 -74.3499 45 -74.3508 46 -74.3554 47 -74.3548 48 -74.3410 49 -73.9771 50 -73.8067 51 -74.0359 52 -73.8209 53 -73.8439 54 -73.8576 55 -73.8407 56 -73.8633 57 -73.8144 58 -73.8325 59 -73.8482 60 -73.8552 61 -73.8684 62 -73.8434 63 -73.8751 64 -73.8621 65 -40.8203 66 -40.6449 67 -39.9629 68 -40.3568 69 -77.4254 70 -76.9218 71 -76.5049 72 -76.5458 73 -94.7955 E-fermi : -0.1905 XC(G=0): -5.1722 alpha+bet : -5.3902 Fermi energy: -0.1905406281 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2879 1.00000 2 -21.9263 1.00000 3 -21.3075 1.00000 4 -20.8741 1.00000 5 -10.4857 1.00000 6 -9.7833 1.00000 7 -9.5528 1.00000 8 -9.1649 1.00000 9 -8.4300 1.00000 10 -7.9522 1.00000 11 -7.9473 1.00000 12 -7.9433 1.00000 13 -7.9416 1.00000 14 -7.9371 1.00000 15 -7.9340 1.00000 16 -7.3323 1.00000 17 -7.2648 1.00000 18 -7.1686 1.00000 19 -7.0157 1.00000 20 -7.0121 1.00000 21 -7.0105 1.00000 22 -6.8791 1.00000 23 -6.8702 1.00000 24 -6.8684 1.00000 25 -6.8682 1.00000 26 -6.8623 1.00000 27 -6.8578 1.00000 28 -6.8533 1.00000 29 -6.8519 1.00000 30 -6.8500 1.00000 31 -6.5799 1.00000 32 -6.5717 1.00000 33 -6.4553 1.00000 34 -6.4097 1.00000 35 -6.4065 1.00000 36 -6.3924 1.00000 37 -6.1244 1.00000 38 -6.1154 1.00000 39 -6.1112 1.00000 40 -6.1099 1.00000 41 -6.1071 1.00000 42 -6.1036 1.00000 43 -6.1017 1.00000 44 -6.1007 1.00000 45 -6.0982 1.00000 46 -6.0939 1.00000 47 -6.0930 1.00000 48 -6.0913 1.00000 49 -6.0888 1.00000 50 -6.0877 1.00000 51 -6.0861 1.00000 52 -6.0137 1.00000 53 -6.0084 1.00000 54 -6.0071 1.00000 55 -5.9494 1.00000 56 -5.9484 1.00000 57 -5.9392 1.00000 58 -5.9339 1.00000 59 -5.9333 1.00000 60 -5.9291 1.00000 61 -5.7882 1.00000 62 -5.7623 1.00000 63 -5.7533 1.00000 64 -5.7497 1.00000 65 -5.7454 1.00000 66 -5.7433 1.00000 67 -5.6371 1.00000 68 -5.6237 1.00000 69 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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0.689E+01 -.209E+01 0.185E-03 -.650E-03 0.165E-02 ----------------------------------------------------------------------------------------------- -.321E+02 0.609E+01 0.130E+02 0.995E-13 -.142E-12 -.523E-11 0.321E+02 -.609E+01 -.135E+02 0.897E-03 -.343E-04 0.499E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04843 6.38606 29.04962 0.001382 -0.000601 -0.016652 9.66383 8.78433 29.04653 0.000960 -0.001759 -0.011901 8.27927 6.38660 29.04793 -0.000652 -0.001238 -0.026865 6.89186 8.78722 29.04195 -0.000001 -0.001292 -0.022265 12.43584 3.98427 0.00663 0.000793 -0.001432 -0.012300 11.04990 1.58586 29.04898 -0.001491 -0.001800 -0.020318 9.66480 3.98376 29.04568 0.000248 -0.002497 -0.022200 2.73551 1.58626 0.00895 -0.000656 -0.001299 -0.013626 15.20537 8.78751 29.04198 0.001928 0.001339 -0.018417 13.81926 6.38519 29.05158 0.000677 0.002163 -0.015164 12.43487 8.78505 29.04528 0.000946 -0.001056 -0.017976 5.50502 6.38626 29.04655 0.002663 -0.000565 -0.020808 8.27885 1.58254 29.04753 0.003023 -0.000481 -0.021742 6.89169 3.98311 29.04633 0.002241 -0.000060 -0.015453 5.50499 1.58290 0.00457 0.003230 -0.002575 -0.015421 4.11827 3.98327 0.00649 0.002008 -0.000348 -0.020206 12.43581 7.18207 2.29044 0.001100 -0.000102 0.018828 11.05287 4.78371 2.29167 0.003430 0.003844 0.010712 9.66593 7.18324 2.29319 0.001212 0.003717 0.011420 13.82628 4.78145 2.30729 0.006691 -0.001247 0.027975 11.04952 9.58308 2.29180 -0.002406 0.002575 0.017875 4.12374 2.38788 2.31436 -0.003787 0.007133 0.019187 8.28239 9.58639 2.28874 0.002824 0.003814 0.015053 12.44924 2.38932 2.30718 0.008104 0.006772 0.022278 8.27999 4.78211 2.28142 0.004057 0.007135 0.006501 6.89399 7.18609 2.28092 0.004524 0.002996 0.010374 5.50621 4.78260 2.29064 -0.006840 0.001327 0.020296 15.20706 7.18169 2.28328 0.002885 -0.003596 0.017236 9.66835 2.38379 2.28987 0.003912 -0.000029 0.011325 13.82176 9.58649 2.28857 0.004321 0.004324 0.009178 6.88791 2.38472 2.29064 -0.003258 0.004481 0.012808 16.59666 9.59082 2.28260 0.002023 0.003170 0.011011 5.49801 3.18647 4.56542 -0.007810 0.000101 -0.018075 4.12301 5.58259 4.55931 0.000662 0.007305 -0.004262 2.75270 3.19067 4.60182 0.003438 0.008147 0.004421 12.43488 5.58031 4.55597 0.000732 0.004785 0.002716 6.89397 0.78381 4.55023 0.004405 0.007451 -0.005014 11.05387 7.98186 4.55023 0.002968 0.008882 -0.003861 4.12021 0.77789 4.55941 -0.000076 0.007106 0.001212 13.82639 7.98790 4.53964 0.001505 0.004581 0.000057 9.66788 5.57621 4.54814 0.001611 0.009297 -0.011181 8.28358 3.17461 4.53316 -0.002113 0.011776 -0.001799 6.89999 5.59009 4.52833 -0.002796 0.002254 0.002525 11.06032 3.17697 4.54970 -0.005852 0.009448 -0.000168 8.27857 7.98789 4.54235 0.001817 0.003943 -0.004559 1.35452 0.78837 4.55181 -0.004680 0.002714 -0.004178 5.50651 7.99610 4.52693 -0.000694 -0.001387 0.000843 9.66947 0.78473 4.55060 -0.001172 0.005535 -0.005691 6.89464 3.98003 6.78010 0.002129 0.004027 -0.028637 5.50627 1.56200 6.85177 0.000721 0.013559 -0.009235 4.09436 3.99131 6.91701 0.012801 -0.001888 -0.004231 8.28170 1.57344 6.85637 -0.003765 0.020525 -0.008406 5.51785 6.41234 6.80833 -0.001660 -0.000673 0.009504 15.20962 8.78744 6.84759 -0.003337 0.008108 -0.013079 13.80763 6.40333 6.83828 -0.001196 0.003695 -0.001905 12.43655 8.78126 6.85154 0.001276 0.011191 -0.010130 2.72968 1.56491 6.86948 -0.006956 0.002836 -0.011543 12.41562 3.98246 6.86622 -0.005372 0.006675 -0.013498 11.05086 1.57779 6.85748 -0.010856 0.010656 -0.013132 9.67404 3.97843 6.84410 -0.024577 0.016097 0.003610 9.66623 8.77735 6.85499 -0.004185 0.004467 -0.015560 8.29227 6.38991 6.84352 -0.018552 -0.011780 0.010893 6.89712 8.78393 6.84481 -0.005262 0.000619 -0.013878 11.04843 6.38221 6.85631 -0.007636 0.010135 -0.015759 7.72656 3.50417 9.24129 -0.042312 -0.025385 -0.054860 7.59553 5.05068 9.12676 -0.072225 -0.083868 0.036542 5.30146 4.35688 9.32521 -0.051643 -0.044230 0.019069 4.11708 5.37958 9.25474 -0.024376 -0.165570 -0.016084 7.09751 4.24151 9.40734 0.110593 0.019107 0.026936 4.31430 4.41620 9.23507 0.013533 -0.011434 -0.084465 8.73679 4.30549 11.75393 -0.263126 0.050049 0.241166 6.58455 5.55216 12.06394 0.134742 -0.108763 0.054377 7.30305 4.29144 12.00821 0.233208 0.147097 0.008576 ----------------------------------------------------------------------------------- total drift: -0.000104 0.000493 -0.003873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4925079119 eV energy without entropy= -455.4936963063 energy(sigma->0) = -455.49290404 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.213 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.215 7.201 7.792 9 0.374 0.213 7.205 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.202 7.792 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.196 7.835 30 0.365 0.272 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.226 7.182 7.761 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.799 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.804 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.154 0.626 0.349 2.129 66 1.144 0.622 0.343 2.109 67 1.146 0.670 0.341 2.157 68 1.163 0.619 0.345 2.128 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.522 0.694 0.110 1.326 -------------------------------------------------- tot 29.41 21.38 462.32 513.11 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): 5911.710 User time (sec): 4689.953 System time (sec): 1221.757 Elapsed time (sec): 5925.218 Maximum memory used (kb): 205668. Average memory used (kb): N/A Minor page faults: 620226 Major page faults: 10 Voluntary context switches: 3193