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 2024.09.20 08:42:04 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 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 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 15 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 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 17 2.77 41 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- 38 2.76 45 2.76 17 2.77 26 2.77 21 2.77 25 2.77 41 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 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 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.77 35 2.78 16 2.81 15 2.81 8 2.81 23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 19 2.77 45 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 29 2.77 18 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.77 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.78 50 2.80 51 2.84 34 0.082 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 28 2.78 36 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 58 2.78 22 2.78 46 2.78 44 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.80 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 40 2.77 21 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 39 2.77 21 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 56 2.80 54 2.81 41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.330 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 46 2.77 47 2.77 23 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 23 2.77 39 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.81 50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 37 2.79 39 2.79 33 2.80 51 2.81 51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 53 2.80 57 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.84 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80 49 2.81 54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 46 2.80 51 2.80 39 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80 36 2.80 59 0.915 0.164 0.236- 54 2.77 52 2.77 58 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.665 0.236- 66 2.75 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.504 0.367 0.323- 69 0.98 66 1.57 67 2.44 49 2.73 66 0.418 0.529 0.316- 69 0.98 65 1.57 67 2.34 49 2.71 62 2.75 67 0.253 0.456 0.322- 70 0.99 68 1.56 66 2.34 65 2.44 51 2.75 68 0.094 0.562 0.320- 70 0.98 67 1.56 51 2.77 69 0.409 0.447 0.323- 65 0.98 66 0.98 70 0.161 0.462 0.317- 68 0.98 67 0.99 71 0.562 0.448 0.400- 72 0.303 0.575 0.412- 73 0.435 0.446 0.411- 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664103870 0.665241080 0.999927150 0.414341690 0.914989690 0.999835950 0.414318020 0.665282090 0.999981170 0.164251530 0.915194470 0.999750070 0.914384080 0.415009220 0.000078600 0.914223670 0.165196580 0.999875970 0.664366180 0.415057270 0.999809470 0.164193210 0.165313090 0.000068810 0.914162560 0.915296250 0.999848320 0.914120810 0.665188320 0.999996540 0.664272860 0.915125310 0.999821680 0.164283860 0.665240870 0.000014210 0.664466060 0.165032480 0.999871990 0.414338320 0.415091730 0.999984590 0.414281420 0.165015540 0.000040770 0.164205420 0.415077380 0.999984140 0.747775270 0.748071910 0.078895790 0.747859200 0.498284630 0.078868620 0.497810690 0.748236690 0.079085510 0.998233770 0.497950750 0.079296370 0.497615510 0.998265700 0.078887230 0.247567100 0.248797920 0.079416760 0.247873680 0.998464580 0.078779530 0.998492500 0.248858990 0.079315230 0.497791120 0.498261710 0.078829520 0.247871420 0.748288080 0.078886730 0.247664660 0.498099380 0.079011130 0.997852150 0.747882330 0.078796540 0.747916760 0.248349290 0.078935320 0.747608620 0.998474950 0.078882030 0.497134640 0.248485440 0.078919090 0.997772640 0.998663930 0.078765120 0.330414320 0.331502820 0.157086310 0.081508310 0.581240350 0.156918040 0.082517700 0.332086540 0.158107670 0.831115940 0.581024680 0.156685000 0.581444130 0.081426510 0.156621830 0.581550660 0.831240300 0.156608640 0.331462790 0.080756910 0.156743310 0.831336480 0.831703180 0.156353600 0.581560870 0.580714760 0.156779010 0.582082290 0.330466700 0.156239400 0.331668630 0.581762200 0.156334100 0.832003460 0.330854750 0.156561400 0.331076420 0.831356860 0.156612730 0.081276290 0.081614120 0.156573310 0.080601040 0.832250800 0.156137980 0.831466380 0.081393190 0.156723410 0.416594620 0.413346240 0.233612560 0.416075190 0.162098810 0.235646350 0.163229260 0.415847580 0.237871620 0.665909550 0.163149530 0.236096570 0.164562190 0.667288590 0.234608780 0.914807010 0.914446210 0.235804880 0.912779920 0.665914750 0.235181060 0.665064790 0.913892700 0.235725710 0.165431440 0.162478380 0.235894810 0.913578550 0.414043960 0.235872730 0.915083830 0.163789250 0.235828650 0.665906110 0.413905650 0.235890620 0.415295110 0.913362880 0.235768620 0.415846770 0.664557210 0.236267160 0.165284930 0.914043070 0.235693110 0.664627790 0.663964350 0.235849210 0.504167380 0.367127130 0.323081340 0.418046330 0.528795010 0.315772860 0.253245060 0.456246700 0.321557510 0.094069620 0.562191650 0.320203160 0.409473810 0.447040090 0.323226310 0.161453430 0.462366380 0.317373870 0.562169290 0.447562160 0.400466640 0.302565340 0.575419850 0.411644400 0.434657900 0.446258940 0.411297140 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 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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) 0.66410387 0.66524108 0.99992715 0.41434169 0.91498969 0.99983595 0.41431802 0.66528209 0.99998117 0.16425153 0.91519447 0.99975007 0.91438408 0.41500922 0.00007860 0.91422367 0.16519658 0.99987597 0.66436618 0.41505727 0.99980947 0.16419321 0.16531309 0.00006881 0.91416256 0.91529625 0.99984832 0.91412081 0.66518832 0.99999654 0.66427286 0.91512531 0.99982168 0.16428386 0.66524087 0.00001421 0.66446606 0.16503248 0.99987199 0.41433832 0.41509173 0.99998459 0.41428142 0.16501554 0.00004077 0.16420542 0.41507738 0.99998414 0.74777527 0.74807191 0.07889579 0.74785920 0.49828463 0.07886862 0.49781069 0.74823669 0.07908551 0.99823377 0.49795075 0.07929637 0.49761551 0.99826570 0.07888723 0.24756710 0.24879792 0.07941676 0.24787368 0.99846458 0.07877953 0.99849250 0.24885899 0.07931523 0.49779112 0.49826171 0.07882952 0.24787142 0.74828808 0.07888673 0.24766466 0.49809938 0.07901113 0.99785215 0.74788233 0.07879654 0.74791676 0.24834929 0.07893532 0.74760862 0.99847495 0.07888203 0.49713464 0.24848544 0.07891909 0.99777264 0.99866393 0.07876512 0.33041432 0.33150282 0.15708631 0.08150831 0.58124035 0.15691804 0.08251770 0.33208654 0.15810767 0.83111594 0.58102468 0.15668500 0.58144413 0.08142651 0.15662183 0.58155066 0.83124030 0.15660864 0.33146279 0.08075691 0.15674331 0.83133648 0.83170318 0.15635360 0.58156087 0.58071476 0.15677901 0.58208229 0.33046670 0.15623940 0.33166863 0.58176220 0.15633410 0.83200346 0.33085475 0.15656140 0.33107642 0.83135686 0.15661273 0.08127629 0.08161412 0.15657331 0.08060104 0.83225080 0.15613798 0.83146638 0.08139319 0.15672341 0.41659462 0.41334624 0.23361256 0.41607519 0.16209881 0.23564635 0.16322926 0.41584758 0.23787162 0.66590955 0.16314953 0.23609657 0.16456219 0.66728859 0.23460878 0.91480701 0.91444621 0.23580488 0.91277992 0.66591475 0.23518106 0.66506479 0.91389270 0.23572571 0.16543144 0.16247838 0.23589481 0.91357855 0.41404396 0.23587273 0.91508383 0.16378925 0.23582865 0.66590611 0.41390565 0.23589062 0.41529511 0.91336288 0.23576862 0.41584677 0.66455721 0.23626716 0.16528493 0.91404307 0.23569311 0.66462779 0.66396435 0.23584921 0.50416738 0.36712713 0.32308134 0.41804633 0.52879501 0.31577286 0.25324506 0.45624670 0.32155751 0.09406962 0.56219165 0.32020316 0.40947381 0.44704009 0.32322631 0.16145343 0.46236638 0.31737387 0.56216929 0.44756216 0.40046664 0.30256534 0.57541985 0.41164440 0.43465790 0.44625894 0.41129714 position of ions in cartesian coordinates (Angst): 11.05058342 6.38733671 29.05029426 9.66596406 8.78530718 29.04764468 8.28146011 6.38773047 29.05186367 6.89437474 8.78727338 29.04514966 12.43826726 3.98472630 0.00228352 11.05166501 1.58614104 29.04880736 9.66661026 3.98518765 29.04687537 2.73679844 1.58725972 0.00199910 15.20912728 8.78825063 29.04800406 13.82220367 6.38683013 29.05231021 12.43767766 8.78660934 29.04723010 5.50912797 6.38733469 0.00041283 8.28171777 1.58456543 29.04869173 6.89476750 3.98551852 29.05196303 5.50785187 1.58440278 0.00118447 4.12148959 3.98538074 29.05194996 12.43740838 7.18263997 2.29211290 11.05365568 4.78429821 2.29132354 9.66698961 7.18422211 2.29762472 13.82768256 4.78109245 2.30375071 11.05084891 9.58488485 2.29186421 4.12395035 2.38884238 2.30724833 8.28308879 9.58679441 2.28873526 12.44972343 2.38942875 2.30429864 8.28104892 4.78407814 2.29018759 6.89622289 7.18471554 2.29184968 5.50702209 4.78251953 2.29546380 15.20893472 7.18081971 2.28922944 9.66878985 2.38453485 2.29326134 13.82365740 9.58689398 2.29171313 6.88914840 2.38584210 2.29278982 16.59824839 9.58870847 2.28831662 5.50093961 3.18293653 4.56373600 4.12575110 5.58080061 4.55884735 2.75577049 3.18854113 4.59340897 12.43538010 5.57872985 4.55207698 6.89779648 0.78181963 4.55024173 11.05553259 7.98118433 4.54985853 4.12256656 0.77539044 4.55377102 13.82744886 7.98562869 4.54244901 9.66687006 5.57575414 4.55480819 8.28541346 3.17298818 4.53913122 6.90214631 5.58581117 4.54188248 11.05841553 3.17671406 4.54848610 8.27919598 7.98230349 4.54997736 1.35352584 0.78362098 4.54883211 5.50715609 7.99088668 4.53618473 9.66958336 0.78149971 4.55319288 6.91010683 3.96875913 6.78700804 5.51157047 1.55639769 6.84609455 4.11493657 3.99277584 6.91074401 8.28728356 1.56648622 6.85917452 5.52356522 6.40699595 6.81595064 15.21156008 8.78008894 6.85070023 13.81136429 6.39380498 6.83257675 12.43962479 8.77477439 6.84840015 2.73481250 1.56004214 6.85331291 12.42398556 3.97545832 6.85267143 11.05340005 1.57262851 6.85139080 9.67729936 3.97413033 6.85319118 9.66751639 8.76968730 6.84964679 8.29439087 6.38077051 6.86413057 6.89944921 8.77621817 6.84745304 11.04931458 6.37507814 6.85198812 7.62480392 3.52498465 9.38629179 7.56618625 5.07724475 9.17396283 5.33688320 4.38066948 9.34202085 4.15942157 5.39790382 9.30267372 7.01793929 4.29227188 9.39050352 4.35312275 4.43942781 9.22047603 8.71375282 4.29728455 11.63452131 6.54432255 5.52491487 11.95926218 7.29282250 4.28477163 11.94917344 -------------------------------------------------------------------------------------------------------- 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 4701 (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) : 0.4218850E+04 (-0.2538219E+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 -0.000148 electrons x Angstroem Tr[quadrupol] -14409.181326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164796 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401155.94897106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47710569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00217236 eigenvalues EBANDS = 2463.26212523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.85031952 eV energy without entropy = 4218.85249189 energy(sigma->0) = 4218.85104364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323848E+04 (-0.3930289E+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 -0.000148 electrons x Angstroem Tr[quadrupol] -14409.181326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164796 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401155.94897106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47710569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00205358 eigenvalues EBANDS = -1860.58601807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.99770501 eV energy without entropy = -104.99565142 energy(sigma->0) = -104.99702048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3222164E+03 (-0.3009910E+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 -0.000148 electrons x Angstroem Tr[quadrupol] -14409.181326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164796 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401155.94897106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47710569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01171363 eigenvalues EBANDS = -2182.81618903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21410875 eV energy without entropy = -427.22582238 energy(sigma->0) = -427.21801329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8513775E+01 (-0.8415990E+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 -0.000148 electrons x Angstroem Tr[quadrupol] -14409.181326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164796 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401155.94897106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47710569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01290882 eigenvalues EBANDS = -2191.33115966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72788419 eV energy without entropy = -435.74079301 energy(sigma->0) = -435.73218713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2734820E+00 (-0.2728117E+00) number of electron 674.0000008 magnetization 69.8770595 augmentation part 188.3772041 magnetization 53.6212581 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14409.181326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99495E+01 rms(broyden)= 0.99491E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164796 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401155.94897106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47710569 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01299432 eigenvalues EBANDS = -2191.60472714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.00136618 eV energy without entropy = -436.01436049 energy(sigma->0) = -436.00569761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4797459E+02 (-0.1102396E+02) number of electron 674.0000008 magnetization 67.0156471 augmentation part 199.3562905 magnetization 50.3755286 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.738653 electrons x Angstroem Tr[quadrupol] -14396.603279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015962 eV added-field ion interaction 35.116374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71338E+01 rms(broyden)= 0.71332E+01 rms(prec ) = 0.75939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.75263766 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400307.90439099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05980973 PAW double counting = 52073.86715428 -50365.71203847 entropy T*S EENTRO = 0.01834614 eigenvalues EBANDS = -2941.67695127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.02677258 eV energy without entropy = -388.04511872 energy(sigma->0) = -388.03288796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.3683338E+03 (-0.3896148E+02) number of electron 674.0000008 magnetization 65.4073480 augmentation part 182.7497873 magnetization 46.7203424 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.061714 electrons x Angstroem Tr[quadrupol] -14409.523178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.074965 eV added-field ion interaction -233.922853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14215E+02 rms(broyden)= 0.14215E+02 rms(prec ) = 0.18931E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6319 1.0994 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1118.65440805 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401171.28110418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06543012 PAW double counting = 56153.79911601 -54480.18262420 entropy T*S EENTRO = -0.00865868 eigenvalues EBANDS = -2133.97582694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -756.36059947 eV energy without entropy = -756.35194079 energy(sigma->0) = -756.35771324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.2569027E+03 (-0.1134117E+02) number of electron 674.0000008 magnetization 62.7007140 augmentation part 196.3663996 magnetization 50.0641538 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.683313 electrons x Angstroem Tr[quadrupol] -14412.752074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.210642 eV added-field ion interaction 103.549634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90942E+01 rms(broyden)= 0.90938E+01 rms(prec ) = 0.10388E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 1.4257 0.3389 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.99121646 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400871.30064386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24099425 PAW double counting = 58157.08109185 -56508.38407928 entropy T*S EENTRO = 0.01288684 eigenvalues EBANDS = -2490.66800964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.45788302 eV energy without entropy = -499.47076986 energy(sigma->0) = -499.46217863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.9266162E+02 (-0.6708927E+01) number of electron 674.0000009 magnetization 60.4270558 augmentation part 201.2216943 magnetization 47.9853308 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.036824 electrons x Angstroem Tr[quadrupol] -14390.311911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.640799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52940E+01 rms(broyden)= 0.52938E+01 rms(prec ) = 0.68096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.7081 0.5994 0.3985 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29298487 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400248.15848553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.55022262 PAW double counting = 60795.48114662 -59175.26052467 entropy T*S EENTRO = 0.00053887 eigenvalues EBANDS = -2895.27080195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.79625882 eV energy without entropy = -406.79679769 energy(sigma->0) = -406.79643844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.9780626E+01 (-0.4181175E+01) number of electron 674.0000009 magnetization 58.7751939 augmentation part 200.1660582 magnetization 43.8016069 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.062405 electrons x Angstroem Tr[quadrupol] -14410.920352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.124437 eV added-field ion interaction -79.588643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44870E+01 rms(broyden)= 0.44864E+01 rms(prec ) = 0.63596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 1.8722 0.6743 0.3898 0.3898 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.93914493 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400795.72618838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07701174 PAW double counting = 61236.96832275 -59609.61009988 entropy T*S EENTRO = -0.02399815 eigenvalues EBANDS = -2264.20848640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.01563304 eV energy without entropy = -396.99163488 energy(sigma->0) = -397.00763365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.4712499E+01 (-0.2469334E+01) number of electron 674.0000008 magnetization 56.9511322 augmentation part 199.4351664 magnetization 41.4390887 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.312565 electrons x Angstroem Tr[quadrupol] -14424.059462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002858 eV added-field ion interaction -12.994513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47474E+01 rms(broyden)= 0.47472E+01 rms(prec ) = 0.61222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 2.1834 0.7544 0.4103 0.4103 0.1317 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.65485467 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -401036.91021470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70600353 PAW double counting = 61698.74475121 -60072.73184069 entropy T*S EENTRO = 0.00045736 eigenvalues EBANDS = -2086.33580620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.30313447 eV energy without entropy = -392.30359183 energy(sigma->0) = -392.30328692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.1588866E+02 (-0.7931379E+00) number of electron 674.0000008 magnetization 56.0156061 augmentation part 200.4786511 magnetization 40.2960237 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.362642 electrons x Angstroem Tr[quadrupol] -14415.824988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003847 eV added-field ion interaction 16.158418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29305E+01 rms(broyden)= 0.29296E+01 rms(prec ) = 0.36999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 2.0695 0.6524 0.6524 0.3601 0.3601 0.1302 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.80679619 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400843.68099871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71107297 PAW double counting = 62479.56211718 -60863.14134665 entropy T*S EENTRO = 0.00534727 eigenvalues EBANDS = -2282.24612374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.41447514 eV energy without entropy = -376.41982241 energy(sigma->0) = -376.41625757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10138 total energy-change (2. order) : 0.6306843E+00 (-0.2884895E+00) number of electron 674.0000008 magnetization 55.3748160 augmentation part 200.8811701 magnetization 39.3204981 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.478239 electrons x Angstroem Tr[quadrupol] -14411.638138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006691 eV added-field ion interaction 15.601582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24359E+01 rms(broyden)= 0.24358E+01 rms(prec ) = 0.31738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 2.0910 0.5796 0.4708 0.4708 0.4068 0.4068 0.1307 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24711660 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400749.76680421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69493541 PAW double counting = 62199.14985678 -60580.44444774 entropy T*S EENTRO = -0.00037836 eigenvalues EBANDS = -2376.23272970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.78379086 eV energy without entropy = -375.78341250 energy(sigma->0) = -375.78366474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.1161338E+01 (-0.1272157E+00) number of electron 674.0000008 magnetization 54.0521957 augmentation part 200.9396318 magnetization 38.3967037 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.462318 electrons x Angstroem Tr[quadrupol] -14408.797433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006253 eV added-field ion interaction 12.323416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16387E+01 rms(broyden)= 0.16386E+01 rms(prec ) = 0.19796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6147 2.1405 0.7114 0.7114 0.6465 0.3828 0.3828 0.1305 0.2263 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96938895 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400697.43396343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94235883 PAW double counting = 62220.99638982 -60602.48156582 entropy T*S EENTRO = -0.01248177 eigenvalues EBANDS = -2422.17123962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.62245269 eV energy without entropy = -374.60997092 energy(sigma->0) = -374.61829210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.2436366E+01 (-0.1141056E+00) number of electron 674.0000008 magnetization 52.1501297 augmentation part 201.0435339 magnetization 36.2076752 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.467173 electrons x Angstroem Tr[quadrupol] -14404.405464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006385 eV added-field ion interaction 11.058972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12085E+01 rms(broyden)= 0.12084E+01 rms(prec ) = 0.13266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 2.1036 0.8545 0.8545 0.5573 0.5573 0.3649 0.3649 0.1305 0.2238 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70481265 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400612.66205961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07887590 PAW double counting = 62320.80481338 -60703.34002373 entropy T*S EENTRO = -0.00736316 eigenvalues EBANDS = -2504.20653480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.05881902 eV energy without entropy = -377.05145586 energy(sigma->0) = -377.05636463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.5579685E+01 (-0.1189361E+00) number of electron 674.0000008 magnetization 49.6628636 augmentation part 200.9673517 magnetization 34.4362173 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.515374 electrons x Angstroem Tr[quadrupol] -14403.019028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007770 eV added-field ion interaction 12.199977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14207E+01 rms(broyden)= 0.14206E+01 rms(prec ) = 0.17249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 1.8916 1.0782 1.0782 0.6877 0.6877 0.3528 0.3528 0.3695 0.1305 0.2317 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84443186 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400597.10402560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07314749 PAW double counting = 62245.52941075 -60626.50801919 entropy T*S EENTRO = -0.01659317 eigenvalues EBANDS = -2525.02551660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63850411 eV energy without entropy = -382.62191094 energy(sigma->0) = -382.63297305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.4098069E+01 (-0.1496301E+00) number of electron 674.0000008 magnetization 47.2857582 augmentation part 200.6215953 magnetization 32.1212745 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.538298 electrons x Angstroem Tr[quadrupol] -14403.842830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008477 eV added-field ion interaction 12.742640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10248E+01 rms(broyden)= 0.10248E+01 rms(prec ) = 0.12110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 1.7697 1.7697 0.9500 0.6907 0.6907 0.5985 0.3543 0.3543 0.1305 0.2432 0.2200 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.38638853 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400633.08081821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53108469 PAW double counting = 62095.72558954 -60473.75210206 entropy T*S EENTRO = -0.00900362 eigenvalues EBANDS = -2494.10637186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73657262 eV energy without entropy = -386.72756900 energy(sigma->0) = -386.73357142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.3893352E+01 (-0.9519290E-01) number of electron 674.0000008 magnetization 44.7749813 augmentation part 200.4482715 magnetization 30.1992081 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.606308 electrons x Angstroem Tr[quadrupol] -14404.747587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010754 eV added-field ion interaction 30.633534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74452E+00 rms(broyden)= 0.74450E+00 rms(prec ) = 0.84056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.9424 1.9424 0.9249 0.6735 0.6735 0.6752 0.3638 0.3638 0.3783 0.1305 0.2259 0.2343 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.27500464 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400648.44058186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74524147 PAW double counting = 62082.25682593 -60459.49620609 entropy T*S EENTRO = -0.00786759 eigenvalues EBANDS = -2498.53100135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.62992450 eV energy without entropy = -390.62205690 energy(sigma->0) = -390.62730197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10691 total energy-change (2. order) :-0.3542718E+01 (-0.6344483E-01) number of electron 674.0000008 magnetization 40.9425901 augmentation part 200.4500224 magnetization 27.0692874 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.649024 electrons x Angstroem Tr[quadrupol] -14404.650395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012323 eV added-field ion interaction 38.601101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69345E+00 rms(broyden)= 0.69345E+00 rms(prec ) = 0.80574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.1548 2.1548 0.9158 0.9158 0.7140 0.7140 0.6683 0.3618 0.3618 0.3169 0.1305 0.2354 0.2207 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.24100323 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400640.08746962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.19559339 PAW double counting = 62121.22295660 -60498.90358908 entropy T*S EENTRO = -0.01242789 eigenvalues EBANDS = -2515.39736905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.17264207 eV energy without entropy = -394.16021417 energy(sigma->0) = -394.16849944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.3986001E+01 (-0.1319239E+00) number of electron 674.0000008 magnetization 37.2543355 augmentation part 200.4730331 magnetization 24.7216221 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.649770 electrons x Angstroem Tr[quadrupol] -14404.591592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012352 eV added-field ion interaction 40.584127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74407E+00 rms(broyden)= 0.74406E+00 rms(prec ) = 0.88455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 2.3189 2.3189 1.0858 1.0858 0.7096 0.7096 0.5919 0.4633 0.3590 0.3590 0.1305 0.3109 0.2318 0.2202 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.22400122 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400633.95861869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.55565842 PAW double counting = 62127.43491497 -60505.56710730 entropy T*S EENTRO = -0.01519894 eigenvalues EBANDS = -2524.40095304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.15864301 eV energy without entropy = -398.14344407 energy(sigma->0) = -398.15357669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.3071284E+01 (-0.1262681E+00) number of electron 674.0000008 magnetization 33.8474151 augmentation part 200.4184142 magnetization 22.6938114 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.602143 electrons x Angstroem Tr[quadrupol] -14405.190750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010607 eV added-field ion interaction 35.812804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69199E+00 rms(broyden)= 0.69198E+00 rms(prec ) = 0.82077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 2.8254 2.3565 1.2765 1.2765 0.6862 0.6862 0.6342 0.6342 0.3597 0.3597 0.3530 0.1305 0.2739 0.2335 0.2200 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.45442253 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400646.85506020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.46478559 PAW double counting = 62082.69907610 -60460.70951658 entropy T*S EENTRO = -0.01725150 eigenvalues EBANDS = -2507.83504325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.22992696 eV energy without entropy = -401.21267546 energy(sigma->0) = -401.22417646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.2943676E+01 (-0.1011560E+00) number of electron 674.0000008 magnetization 28.9808280 augmentation part 200.2651280 magnetization 19.1938443 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.493861 electrons x Angstroem Tr[quadrupol] -14406.250754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007135 eV added-field ion interaction 24.952205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67098E+00 rms(broyden)= 0.67097E+00 rms(prec ) = 0.79084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 3.7879 2.3930 1.3994 1.3994 0.6876 0.6876 0.6746 0.6746 0.3601 0.3601 0.4260 0.1305 0.2930 0.1824 0.2360 0.2199 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.59729462 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400673.16445051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.31866250 PAW double counting = 62002.82710857 -60380.33173921 entropy T*S EENTRO = -0.01767107 eigenvalues EBANDS = -2471.97146804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.17360278 eV energy without entropy = -404.15593171 energy(sigma->0) = -404.16771242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12586 total energy-change (2. order) :-0.3364880E+01 (-0.1480421E+00) number of electron 674.0000008 magnetization 26.1316856 augmentation part 200.0804703 magnetization 18.4334809 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.288044 electrons x Angstroem Tr[quadrupol] -14408.087883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002427 eV added-field ion interaction 11.975094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63545E+00 rms(broyden)= 0.63543E+00 rms(prec ) = 0.75848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8349 4.2173 2.4759 1.4304 1.4304 0.6906 0.6906 0.6636 0.6636 0.5143 0.3603 0.3603 0.1305 0.2918 0.2918 0.2295 0.2211 0.1832 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.62489243 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400713.61655566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75257591 PAW double counting = 61880.69509573 -60257.52433856 entropy T*S EENTRO = -0.02357772 eigenvalues EBANDS = -2420.01523515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.53848266 eV energy without entropy = -407.51490494 energy(sigma->0) = -407.53062342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) :-0.1808742E+01 (-0.4695353E-01) number of electron 674.0000008 magnetization 25.0909694 augmentation part 200.0033312 magnetization 18.7455385 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.132541 electrons x Angstroem Tr[quadrupol] -14409.561470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction 5.114793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63968E+00 rms(broyden)= 0.63968E+00 rms(prec ) = 0.76794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7937 4.2042 2.4617 1.4272 1.4272 0.6905 0.6905 0.6670 0.6670 0.5165 0.3603 0.3603 0.1305 0.2960 0.2960 0.2305 0.2208 0.1826 0.1852 0.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76650481 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400738.72408662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29655662 PAW double counting = 61808.97850885 -60185.54901474 entropy T*S EENTRO = -0.02293892 eigenvalues EBANDS = -2388.66141519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34722484 eV energy without entropy = -409.32428591 energy(sigma->0) = -409.33957853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.4080260E+00 (-0.7611991E-02) number of electron 674.0000008 magnetization 24.7319172 augmentation part 199.9865594 magnetization 18.8708679 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.071196 electrons x Angstroem Tr[quadrupol] -14410.210911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 2.535056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62420E+00 rms(broyden)= 0.62420E+00 rms(prec ) = 0.74779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7941 4.1945 2.4246 1.4182 1.4182 0.6272 0.6925 0.6925 0.6799 0.6799 0.5559 0.3603 0.3603 0.1305 0.3094 0.3094 0.2258 0.2258 0.2159 0.1825 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18713270 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400748.56112267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96603161 PAW double counting = 61783.24241883 -60159.74761373 entropy T*S EENTRO = -0.02238637 eigenvalues EBANDS = -2376.38837158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75525086 eV energy without entropy = -409.73286449 energy(sigma->0) = -409.74778874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.1221026E+00 (-0.1816225E-02) number of electron 674.0000008 magnetization 25.0009061 augmentation part 199.9800767 magnetization 19.3211670 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.079542 electrons x Angstroem Tr[quadrupol] -14410.693434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 6.154785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60318E+00 rms(broyden)= 0.60318E+00 rms(prec ) = 0.71224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7952 4.2168 2.4119 1.4167 1.4167 1.1213 0.6945 0.6945 0.6710 0.6710 0.5637 0.3603 0.3603 0.1305 0.2968 0.2968 0.2809 0.2809 0.2292 0.2210 0.1824 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80682560 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400752.00092949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84113134 PAW double counting = 61775.40894061 -60151.90044210 entropy T*S EENTRO = -0.02294712 eigenvalues EBANDS = -2376.57859261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87735343 eV energy without entropy = -409.85440631 energy(sigma->0) = -409.86970439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.2887942E-02 (-0.3344343E-03) number of electron 674.0000008 magnetization 26.1372546 augmentation part 199.9820596 magnetization 20.3119965 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.081545 electrons x Angstroem Tr[quadrupol] -14410.448340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 4.606640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59837E+00 rms(broyden)= 0.59837E+00 rms(prec ) = 0.70609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 4.2764 2.2261 2.4018 1.4076 1.4076 0.7038 0.7038 0.6281 0.6281 0.5747 0.5747 0.4654 0.3601 0.3601 0.1305 0.2876 0.2876 0.2281 0.2281 0.2201 0.1820 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25867138 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400750.55518090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82780067 PAW double counting = 61781.00993378 -60157.50959582 entropy T*S EENTRO = -0.02345711 eigenvalues EBANDS = -2376.45707372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88024137 eV energy without entropy = -409.85678426 energy(sigma->0) = -409.87242233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12113 total energy-change (2. order) : 0.2632441E+00 (-0.2548626E-02) number of electron 674.0000008 magnetization 30.3547740 augmentation part 199.9847983 magnetization 23.8675875 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.141166 electrons x Angstroem Tr[quadrupol] -14410.203279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction 6.289985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51098E+00 rms(broyden)= 0.51097E+00 rms(prec ) = 0.56412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 4.9144 4.4753 2.3732 1.3745 1.3745 0.7044 0.7044 0.7725 0.7725 0.7078 0.7078 0.3602 0.3602 0.4193 0.1305 0.3259 0.3053 0.2511 0.2328 0.2205 0.1825 0.1854 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.94162713 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400748.60308266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02351528 PAW double counting = 61796.88436152 -60173.37162213 entropy T*S EENTRO = -0.02767035 eigenvalues EBANDS = -2380.03278646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61699731 eV energy without entropy = -409.58932696 energy(sigma->0) = -409.60777386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15853 total energy-change (2. order) : 0.4156351E+00 (-0.2402766E-01) number of electron 674.0000008 magnetization 33.2651587 augmentation part 200.0056338 magnetization 24.5497281 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.329531 electrons x Angstroem Tr[quadrupol] -14409.086110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003177 eV added-field ion interaction 12.716670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43568E+00 rms(broyden)= 0.43566E+00 rms(prec ) = 0.44969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 7.2070 4.6073 2.4074 1.3798 1.3798 0.7016 0.7016 0.7681 0.7681 0.7140 0.7140 0.3603 0.3603 0.4169 0.4169 0.4105 0.1305 0.2949 0.2465 0.2318 0.2205 0.1823 0.1823 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.36571887 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400737.85164919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58780451 PAW double counting = 61833.38327225 -60209.72713477 entropy T*S EENTRO = -0.01138844 eigenvalues EBANDS = -2397.51664578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20136220 eV energy without entropy = -409.18997377 energy(sigma->0) = -409.19756606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14318 total energy-change (2. order) :-0.1510654E+00 (-0.7609720E-02) number of electron 674.0000008 magnetization 24.0057430 augmentation part 199.9994864 magnetization 14.3775250 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.396954 electrons x Angstroem Tr[quadrupol] -14407.913506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004610 eV added-field ion interaction 14.134167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49563E+00 rms(broyden)= 0.49562E+00 rms(prec ) = 0.50541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 5.6610 2.1995 2.1995 2.2611 1.3975 1.3975 0.7027 0.7027 0.7980 0.7980 0.7214 0.7214 0.5111 0.3602 0.3602 0.3885 0.3596 0.1305 0.2957 0.2462 0.2319 0.2205 0.1824 0.1824 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.78178278 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400723.87119542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64538046 PAW double counting = 61861.75913057 -60238.05765414 entropy T*S EENTRO = -0.00917141 eigenvalues EBANDS = -2413.16936079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35242761 eV energy without entropy = -409.34325619 energy(sigma->0) = -409.34937047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16597 total energy-change (2. order) :-0.2153881E+01 (-0.6870741E-01) number of electron 674.0000008 magnetization 15.6624211 augmentation part 199.9312684 magnetization 10.1003722 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.077749 electrons x Angstroem Tr[quadrupol] -14411.713303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 1.840493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55069E+00 rms(broyden)= 0.55066E+00 rms(prec ) = 0.56129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 6.6238 3.0744 3.0744 2.2722 1.4211 1.4211 0.7015 0.7015 0.8313 0.8313 0.7336 0.7336 0.4596 0.4596 0.3602 0.3602 0.3719 0.1305 0.2962 0.2494 0.2206 0.2316 0.2370 0.1825 0.1825 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49254107 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400776.13187691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35058590 PAW double counting = 61761.21523796 -60137.52407369 entropy T*S EENTRO = -0.02720837 eigenvalues EBANDS = -2348.45017482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50630852 eV energy without entropy = -411.47910015 energy(sigma->0) = -411.49723906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16594 total energy-change (2. order) :-0.1296409E+01 (-0.5076123E-01) number of electron 674.0000008 magnetization 6.8234685 augmentation part 199.8443234 magnetization 4.4645085 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.186222 electrons x Angstroem Tr[quadrupol] -14415.830000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction -3.852651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52947E+00 rms(broyden)= 0.52944E+00 rms(prec ) = 0.55911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 7.9009 3.4180 3.4180 2.3072 1.4448 1.4448 0.7006 0.7006 0.8256 0.8256 0.7116 0.7116 0.4628 0.4628 0.3603 0.3603 0.3780 0.1305 0.2930 0.2745 0.2745 0.2205 0.2317 0.2433 0.1824 0.1824 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79855950 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400833.91504531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29743483 PAW double counting = 61655.56399499 -60031.55928121 entropy T*S EENTRO = 0.01362483 eigenvalues EBANDS = -2285.57066595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80271798 eV energy without entropy = -412.81634281 energy(sigma->0) = -412.80725959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16674 total energy-change (2. order) :-0.1466684E+01 (-0.4101827E-01) number of electron 674.0000008 magnetization 4.5256515 augmentation part 199.7750517 magnetization 3.5847338 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.452801 electrons x Angstroem Tr[quadrupol] -14420.353642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005998 eV added-field ion interaction -9.367768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62925E+00 rms(broyden)= 0.62921E+00 rms(prec ) = 0.77073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 10.1162 3.1492 3.1492 2.2596 1.4890 1.4890 0.8454 0.7001 0.7001 0.7214 0.7214 0.6961 0.6961 0.4542 0.4542 0.3602 0.3602 0.3476 0.3476 0.1305 0.2926 0.2471 0.2320 0.2205 0.2081 0.1825 0.1825 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.27845913 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400896.68481918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30579175 PAW double counting = 61545.51316803 -59921.10782723 entropy T*S EENTRO = 0.00798241 eigenvalues EBANDS = -2218.15081701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26940175 eV energy without entropy = -414.27738415 energy(sigma->0) = -414.27206255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15527 total energy-change (2. order) :-0.3377889E+00 (-0.1659182E-01) number of electron 674.0000008 magnetization 6.9341493 augmentation part 199.5135434 magnetization 6.1311123 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.593454 electrons x Angstroem Tr[quadrupol] -14420.313488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010303 eV added-field ion interaction -35.296023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65323E+00 rms(broyden)= 0.65254E+00 rms(prec ) = 0.75322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 10.3428 3.1501 3.1501 2.2867 1.4995 1.4995 0.8894 0.7724 0.7724 0.7020 0.7020 0.6946 0.6946 0.4565 0.4565 0.3602 0.3602 0.3669 0.3669 0.1305 0.2930 0.2205 0.2327 0.2464 0.2413 0.1825 0.1825 0.1712 0.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.34589883 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400901.75063896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98382470 PAW double counting = 61543.81166279 -59919.78559338 entropy T*S EENTRO = 0.00763176 eigenvalues EBANDS = -2186.78863670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60719061 eV energy without entropy = -414.61482237 energy(sigma->0) = -414.60973453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14300 total energy-change (2. order) : 0.7740496E-01 (-0.9659640E-02) number of electron 674.0000008 magnetization 4.3284175 augmentation part 199.9439181 magnetization 3.3798929 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.463363 electrons x Angstroem Tr[quadrupol] -14418.554119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006281 eV added-field ion interaction -19.263783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45625E+00 rms(broyden)= 0.45541E+00 rms(prec ) = 0.52582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2038 13.7590 3.2464 3.2464 2.0046 1.6019 1.6019 0.9436 0.9436 0.8565 0.8565 0.7028 0.7028 0.6465 0.6465 0.4577 0.4577 0.3602 0.3602 0.3676 0.1305 0.3053 0.2887 0.2476 0.2203 0.2310 0.2275 0.1824 0.1824 0.1714 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.38216131 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400852.91716867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96898027 PAW double counting = 61548.67738063 -59924.72036036 entropy T*S EENTRO = 0.00652824 eigenvalues EBANDS = -2251.49596742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52978565 eV energy without entropy = -414.53631389 energy(sigma->0) = -414.53196173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14862 total energy-change (2. order) :-0.7577478E+00 (-0.1210490E-01) number of electron 674.0000008 magnetization 1.8265421 augmentation part 199.9821422 magnetization 1.4229158 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.516349 electrons x Angstroem Tr[quadrupol] -14418.479827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007800 eV added-field ion interaction -36.872522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32845E+00 rms(broyden)= 0.32840E+00 rms(prec ) = 0.37614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 15.9710 3.2674 3.2674 1.7519 1.7109 1.7109 1.0578 1.0578 0.9161 0.9161 0.7025 0.7025 0.5840 0.5840 0.5388 0.5388 0.3602 0.3602 0.4041 0.3422 0.1305 0.3094 0.2752 0.2204 0.2333 0.2421 0.2421 0.1825 0.1825 0.1712 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.77190398 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400850.54291729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03561983 PAW double counting = 61645.52069060 -60022.81341572 entropy T*S EENTRO = 0.00511225 eigenvalues EBANDS = -2234.83318748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28753349 eV energy without entropy = -415.29264574 energy(sigma->0) = -415.28923757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13781 total energy-change (2. order) :-0.5840740E+00 (-0.5442996E-02) number of electron 674.0000008 magnetization -0.2410649 augmentation part 200.0128202 magnetization -0.1545816 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.580492 electrons x Angstroem Tr[quadrupol] -14419.802623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009858 eV added-field ion interaction -27.597231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36052E+00 rms(broyden)= 0.36052E+00 rms(prec ) = 0.43048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 18.1522 3.1745 3.1745 1.9416 1.9416 1.5009 1.2576 1.2576 0.8627 0.8627 0.7017 0.7017 0.6320 0.6320 0.6343 0.4595 0.4595 0.3602 0.3602 0.3549 0.3084 0.1305 0.2766 0.2441 0.2441 0.2325 0.2205 0.1959 0.1824 0.1824 0.1708 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.04513621 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400849.59712441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36260769 PAW double counting = 61669.39014314 -60047.14098150 entropy T*S EENTRO = 0.00884580 eigenvalues EBANDS = -2244.50889470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87160744 eV energy without entropy = -415.88045323 energy(sigma->0) = -415.87455604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12965 total energy-change (2. order) :-0.2116818E+00 (-0.3618740E-02) number of electron 674.0000008 magnetization -1.0909533 augmentation part 200.0557747 magnetization -0.5397521 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.575708 electrons x Angstroem Tr[quadrupol] -14419.555327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009696 eV added-field ion interaction -39.393633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36240E+00 rms(broyden)= 0.36240E+00 rms(prec ) = 0.46085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 19.5478 3.0988 3.0988 1.9935 1.9935 1.5461 1.3590 1.3590 0.8392 0.8392 0.7015 0.7015 0.7037 0.7037 0.6703 0.3602 0.3602 0.4300 0.4300 0.3677 0.3323 0.3323 0.1305 0.2941 0.2465 0.2203 0.2307 0.2307 0.1825 0.1825 0.1714 0.1720 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.24889611 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400841.05778180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02258310 PAW double counting = 61681.17904548 -60059.27829965 entropy T*S EENTRO = 0.00677399 eigenvalues EBANDS = -2240.77316680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08328922 eV energy without entropy = -416.09006321 energy(sigma->0) = -416.08554721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) : 0.1674298E-01 (-0.1699191E-02) number of electron 674.0000008 magnetization -0.5532872 augmentation part 200.0635945 magnetization 0.0962971 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.604658 electrons x Angstroem Tr[quadrupol] -14419.179647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010696 eV added-field ion interaction -46.786848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30555E+00 rms(broyden)= 0.30554E+00 rms(prec ) = 0.37346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 19.8888 3.1030 3.1030 2.0434 2.0434 1.6552 1.4044 1.4044 0.8384 0.8384 0.7025 0.7025 0.7725 0.7725 0.6535 0.4702 0.4702 0.4534 0.3602 0.3602 0.3800 0.3311 0.1305 0.2985 0.2472 0.2472 0.2501 0.2326 0.2204 0.1825 0.1825 0.1712 0.1768 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.85468144 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400832.94561448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86444327 PAW double counting = 61685.11843950 -60063.37465900 entropy T*S EENTRO = 0.01031272 eigenvalues EBANDS = -2241.16281005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06654624 eV energy without entropy = -416.07685896 energy(sigma->0) = -416.06998381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.2960138E+00 (-0.1110743E-02) number of electron 674.0000008 magnetization 0.0282504 augmentation part 200.0640066 magnetization 0.5549505 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.638591 electrons x Angstroem Tr[quadrupol] -14419.371684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011930 eV added-field ion interaction -32.264607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20704E+00 rms(broyden)= 0.20703E+00 rms(prec ) = 0.22756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 20.1461 3.1234 3.1234 2.0963 2.0963 1.7560 1.3971 1.3971 0.8617 0.8617 0.7028 0.7028 0.8176 0.8176 0.5500 0.5500 0.4972 0.4972 0.3602 0.3602 0.3870 0.3517 0.1305 0.2968 0.2706 0.2706 0.2475 0.2204 0.2317 0.2317 0.1825 0.1825 0.1720 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.37568853 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400819.44703984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42789610 PAW double counting = 61695.60077862 -60073.95042178 entropy T*S EENTRO = 0.00789739 eigenvalues EBANDS = -2268.94601935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36255999 eV energy without entropy = -416.37045737 energy(sigma->0) = -416.36519245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.3236673E+00 (-0.5281781E-03) number of electron 674.0000008 magnetization -0.3205537 augmentation part 200.0678505 magnetization 0.0815322 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.616133 electrons x Angstroem Tr[quadrupol] -14419.311686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011106 eV added-field ion interaction -21.938387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17234E+00 rms(broyden)= 0.17234E+00 rms(prec ) = 0.19366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 21.4501 3.0699 3.0699 2.2667 2.2667 1.7252 1.3154 1.3154 1.1004 1.1004 0.8343 0.8343 0.7025 0.7025 0.6313 0.6313 0.6022 0.4784 0.4784 0.3602 0.3602 0.3843 0.1305 0.3170 0.3170 0.2827 0.2204 0.2330 0.2493 0.2493 0.2415 0.1825 0.1825 0.1737 0.1710 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.70273256 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400807.31031979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02960535 PAW double counting = 61697.69908423 -60076.03226079 entropy T*S EENTRO = 0.00593226 eigenvalues EBANDS = -2291.34966143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68622727 eV energy without entropy = -416.69215952 energy(sigma->0) = -416.68820469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.6625120E-01 (-0.9830653E-03) number of electron 674.0000008 magnetization -0.0449329 augmentation part 200.0886922 magnetization 0.3832636 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.578616 electrons x Angstroem Tr[quadrupol] -14418.544043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009795 eV added-field ion interaction -32.687161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22431E+00 rms(broyden)= 0.22430E+00 rms(prec ) = 0.27907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 21.5240 3.1021 3.1021 2.3250 2.3250 1.7609 1.3459 1.3459 1.1605 1.1605 0.8355 0.8355 0.7022 0.7022 0.6427 0.6427 0.6035 0.4618 0.4618 0.3602 0.3602 0.3878 0.3449 0.1305 0.2990 0.2990 0.2594 0.2594 0.2542 0.2319 0.2203 0.2255 0.1825 0.1825 0.1735 0.1710 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.95526971 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400794.04548844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86458903 PAW double counting = 61685.93285109 -60064.22724975 entropy T*S EENTRO = 0.00648772 eigenvalues EBANDS = -2293.80759817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75247846 eV energy without entropy = -416.75896618 energy(sigma->0) = -416.75464104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) : 0.1623187E+00 (-0.5117705E-03) number of electron 674.0000008 magnetization 0.5148817 augmentation part 200.1029140 magnetization 0.8622018 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.547454 electrons x Angstroem Tr[quadrupol] -14417.872202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008768 eV added-field ion interaction -35.826943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20634E+00 rms(broyden)= 0.20634E+00 rms(prec ) = 0.26266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 21.3615 3.1349 3.1349 2.3517 2.3517 1.8388 1.3863 1.3863 1.1632 1.1632 0.8463 0.8463 0.7019 0.7019 0.6558 0.6558 0.5906 0.4743 0.4491 0.4491 0.3602 0.3602 0.3857 0.1305 0.3126 0.3126 0.2704 0.2704 0.2497 0.2204 0.2339 0.2339 0.1825 0.1825 0.1856 0.1712 0.1737 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.81651436 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400781.94713776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95615335 PAW double counting = 61686.27968437 -60064.59218188 entropy T*S EENTRO = 0.00508018 eigenvalues EBANDS = -2302.67693269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59015972 eV energy without entropy = -416.59523990 energy(sigma->0) = -416.59185312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.9434507E-02 (-0.4674504E-03) number of electron 674.0000008 magnetization 1.3090509 augmentation part 200.1116878 magnetization 1.5070234 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.531177 electrons x Angstroem Tr[quadrupol] -14417.772928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008254 eV added-field ion interaction -23.667914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15155E+00 rms(broyden)= 0.15155E+00 rms(prec ) = 0.18878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 21.2138 3.1494 3.1494 2.3925 2.3925 2.0743 1.4760 1.4760 1.2410 1.2410 0.8893 0.8893 0.7020 0.7020 0.7020 0.7020 0.5974 0.5974 0.4800 0.4800 0.3602 0.3602 0.4048 0.3625 0.1305 0.3039 0.3039 0.2874 0.2544 0.2495 0.2204 0.2329 0.2329 0.1825 0.1825 0.1735 0.1713 0.1662 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.97605724 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400768.43597877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87960145 PAW double counting = 61691.18239882 -60069.51929112 entropy T*S EENTRO = 0.00350768 eigenvalues EBANDS = -2328.25454987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59959423 eV energy without entropy = -416.60310191 energy(sigma->0) = -416.60076346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) :-0.2845193E+00 (-0.1538642E-02) number of electron 674.0000008 magnetization 1.0681903 augmentation part 200.1326010 magnetization 1.0099037 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.453813 electrons x Angstroem Tr[quadrupol] -14416.097653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006025 eV added-field ion interaction -25.636771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99043E-01 rms(broyden)= 0.99040E-01 rms(prec ) = 0.11955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 21.4862 3.1413 3.1413 2.5319 2.5319 2.1900 1.4206 1.4206 1.3945 1.3945 0.8842 0.8842 0.7022 0.7022 0.7298 0.7298 0.5839 0.5839 0.5101 0.4864 0.4864 0.3602 0.3602 0.3828 0.3465 0.1305 0.3015 0.3015 0.2838 0.2523 0.2523 0.2204 0.2330 0.2330 0.1825 0.1825 0.1735 0.1711 0.1657 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.00942906 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400735.91680131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46720441 PAW double counting = 61699.72255050 -60078.08579585 entropy T*S EENTRO = 0.00217945 eigenvalues EBANDS = -2358.65154012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88411352 eV energy without entropy = -416.88629296 energy(sigma->0) = -416.88484000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.2202537E+00 (-0.8779136E-03) number of electron 674.0000008 magnetization 0.5075240 augmentation part 200.1543464 magnetization 0.4412697 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.408529 electrons x Angstroem Tr[quadrupol] -14415.258353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004883 eV added-field ion interaction -21.859712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70784E-01 rms(broyden)= 0.70781E-01 rms(prec ) = 0.82477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 21.8449 3.5525 3.1586 3.1586 2.3167 2.3167 1.4187 1.4187 1.3631 1.3631 0.8470 0.8470 0.8607 0.8607 0.7022 0.7022 0.6554 0.6554 0.5439 0.4746 0.4746 0.4664 0.3602 0.3602 0.3771 0.1305 0.3031 0.3031 0.2901 0.2901 0.2484 0.2484 0.2204 0.2335 0.2335 0.1825 0.1825 0.1736 0.1711 0.1658 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.78763069 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400712.20257231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14341573 PAW double counting = 61706.18930661 -60084.62106607 entropy T*S EENTRO = 0.00154881 eigenvalues EBANDS = -2385.97129105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10436724 eV energy without entropy = -417.10591605 energy(sigma->0) = -417.10488351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.1477474E+00 (-0.8575570E-03) number of electron 674.0000008 magnetization 0.7752645 augmentation part 200.1791588 magnetization 0.7809184 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.357213 electrons x Angstroem Tr[quadrupol] -14414.480340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003733 eV added-field ion interaction -16.982291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68313E-01 rms(broyden)= 0.68311E-01 rms(prec ) = 0.81216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 21.7608 4.6705 3.1649 3.1649 2.2928 2.2928 1.4508 1.4508 1.3208 1.3208 1.0355 0.8507 0.8507 0.7021 0.7021 0.8406 0.6736 0.6736 0.5525 0.5525 0.4794 0.4794 0.3602 0.3602 0.3869 0.3563 0.1305 0.2999 0.2999 0.2852 0.2852 0.2204 0.2465 0.2465 0.2338 0.2338 0.1825 0.1825 0.1736 0.1711 0.1658 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.66620147 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400687.97264691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90270198 PAW double counting = 61710.79505543 -60089.29115233 entropy T*S EENTRO = 0.00141523 eigenvalues EBANDS = -2414.92234983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25211461 eV energy without entropy = -417.25352984 energy(sigma->0) = -417.25258635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11682 total energy-change (2. order) :-0.4825438E-01 (-0.7448778E-03) number of electron 674.0000008 magnetization 0.8767790 augmentation part 200.1951020 magnetization 0.7882818 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.287993 electrons x Angstroem Tr[quadrupol] -14413.579734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002426 eV added-field ion interaction -8.535921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56632E-01 rms(broyden)= 0.56630E-01 rms(prec ) = 0.68349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 21.8341 5.7980 3.1669 3.1669 2.2325 2.2325 1.5687 1.5687 1.3675 1.3675 1.2113 0.8707 0.8707 0.7021 0.7021 0.7311 0.7311 0.6632 0.6632 0.6599 0.4776 0.4776 0.4623 0.3602 0.3602 0.3787 0.1305 0.3301 0.3035 0.3035 0.2767 0.2767 0.2204 0.2451 0.2451 0.2340 0.2340 0.1825 0.1825 0.1736 0.1711 0.1658 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11387815 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400661.72910891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77658716 PAW double counting = 61722.47850813 -60101.04001882 entropy T*S EENTRO = 0.00122483 eigenvalues EBANDS = -2449.47009988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30036899 eV energy without entropy = -417.30159383 energy(sigma->0) = -417.30077727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11391 total energy-change (2. order) :-0.7126498E-01 (-0.5337925E-03) number of electron 674.0000008 magnetization 0.4988356 augmentation part 200.2037935 magnetization 0.3668245 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.244503 electrons x Angstroem Tr[quadrupol] -14412.683025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001749 eV added-field ion interaction -5.787889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47580E-01 rms(broyden)= 0.47578E-01 rms(prec ) = 0.52051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 22.1143 6.5649 3.1765 3.1765 2.3330 1.7917 1.7533 1.7533 1.4060 1.4060 1.3026 0.8739 0.8739 0.7021 0.7021 0.8372 0.8372 0.6684 0.6684 0.5914 0.5405 0.4793 0.4793 0.3602 0.3602 0.3906 0.3677 0.1305 0.3016 0.3016 0.3006 0.2911 0.2615 0.2204 0.2446 0.2442 0.2343 0.2343 0.1825 0.1825 0.1736 0.1711 0.1658 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.86258776 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400641.78795882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66568265 PAW double counting = 61733.17459648 -60111.79670842 entropy T*S EENTRO = 0.00101623 eigenvalues EBANDS = -2472.05951021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37163398 eV energy without entropy = -417.37265021 energy(sigma->0) = -417.37197272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.6898762E-01 (-0.2829120E-03) number of electron 674.0000008 magnetization -0.4775281 augmentation part 200.2072858 magnetization -0.5341381 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.233281 electrons x Angstroem Tr[quadrupol] -14412.286740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -4.826225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37034E-01 rms(broyden)= 0.37033E-01 rms(prec ) = 0.39546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 22.8005 4.1969 3.1756 3.1756 2.3110 2.3110 1.3132 1.3132 1.3723 1.1555 0.8530 0.8530 0.7469 0.7469 0.6916 0.5992 0.4975 0.4975 0.4896 0.4896 0.4571 0.1124 0.3755 0.3539 0.3539 0.1660 0.1673 0.1720 0.1760 0.1811 0.1842 0.3117 0.2977 0.2849 0.2849 0.2247 0.2341 0.2488 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82440855 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400633.11849959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59437081 PAW double counting = 61736.95684267 -60115.61847799 entropy T*S EENTRO = 0.00101991 eigenvalues EBANDS = -2481.64894632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44062160 eV energy without entropy = -417.44164151 energy(sigma->0) = -417.44096157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12377 total energy-change (2. order) :-0.3469848E-01 (-0.7773661E-03) number of electron 674.0000008 magnetization 0.1150308 augmentation part 200.1970361 magnetization 0.2888782 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.287563 electrons x Angstroem Tr[quadrupol] -14412.864392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002419 eV added-field ion interaction -6.807229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52480E-01 rms(broyden)= 0.52478E-01 rms(prec ) = 0.58154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 22.3624 5.2836 3.1434 3.1434 2.7209 1.9736 1.4778 1.4778 1.2520 1.2520 0.8484 0.8484 0.7772 0.7772 0.7211 0.5931 0.5094 0.5094 0.4813 0.4813 0.4594 0.3806 0.3806 0.1219 0.3694 0.3236 0.3053 0.3053 0.2773 0.2773 0.2436 0.2430 0.2430 0.2260 0.2260 0.1846 0.1812 0.1660 0.1673 0.1742 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84257757 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400647.63274021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62257823 PAW double counting = 61726.00598239 -60104.64021275 entropy T*S EENTRO = 0.00171208 eigenvalues EBANDS = -2465.24387773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47532008 eV energy without entropy = -417.47703216 energy(sigma->0) = -417.47589077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.3803026E-01 (-0.4074541E-03) number of electron 674.0000008 magnetization 0.3617750 augmentation part 200.1906114 magnetization 0.3859709 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.254861 electrons x Angstroem Tr[quadrupol] -14412.110535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction -6.033099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29901E-01 rms(broyden)= 0.29900E-01 rms(prec ) = 0.38255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 22.0359 6.7167 3.1480 3.1480 2.9278 1.9071 1.5125 1.5125 1.3595 1.3595 1.0454 0.8420 0.8420 0.7097 0.7097 0.5838 0.5127 0.5127 0.5086 0.5086 0.4829 0.4829 0.1279 0.3849 0.3679 0.3166 0.3166 0.3212 0.2952 0.2820 0.2820 0.2434 0.2434 0.2435 0.2258 0.2258 0.1847 0.1811 0.1660 0.1673 0.1736 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61722598 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400635.54560144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58572620 PAW double counting = 61728.95069410 -60107.54264552 entropy T*S EENTRO = 0.00133458 eigenvalues EBANDS = -2478.14874458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51335033 eV energy without entropy = -417.51468491 energy(sigma->0) = -417.51379519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.4866228E-01 (-0.3062570E-03) number of electron 674.0000008 magnetization 0.1503822 augmentation part 200.1842695 magnetization 0.1049608 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.231346 electrons x Angstroem Tr[quadrupol] -14410.973128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001566 eV added-field ion interaction -15.830214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26206E-01 rms(broyden)= 0.26205E-01 rms(prec ) = 0.31145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 22.2283 7.9571 3.1569 3.1569 2.9710 1.7347 1.7347 1.6201 1.3625 1.3625 1.2315 0.8411 0.8411 0.6984 0.6984 0.5947 0.5386 0.5386 0.5094 0.5094 0.4801 0.4801 0.3949 0.3949 0.1312 0.3538 0.3538 0.1660 0.1673 0.1848 0.1810 0.1734 0.1734 0.3187 0.2961 0.2961 0.2765 0.2765 0.2259 0.2259 0.2441 0.2441 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.82044559 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400626.77266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55290893 PAW double counting = 61733.52637930 -60112.09883664 entropy T*S EENTRO = 0.00127053 eigenvalues EBANDS = -2477.16017616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56201261 eV energy without entropy = -417.56328314 energy(sigma->0) = -417.56243612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.5057083E-01 (-0.1319698E-03) number of electron 674.0000008 magnetization -0.0318436 augmentation part 200.1845711 magnetization -0.0448993 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.230215 electrons x Angstroem Tr[quadrupol] -14410.951861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001550 eV added-field ion interaction -11.631542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14905E-01 rms(broyden)= 0.14903E-01 rms(prec ) = 0.15727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 22.4855 9.2489 3.1394 3.1394 2.9489 1.8988 1.8988 1.3827 1.3827 1.3894 1.3894 0.8431 0.8431 0.7526 0.7526 0.6342 0.5750 0.5750 0.4993 0.4993 0.4889 0.4889 0.4310 0.4310 0.1384 0.3833 0.3593 0.1661 0.1673 0.1735 0.1735 0.1807 0.1850 0.3165 0.3028 0.3028 0.2775 0.2775 0.2727 0.2260 0.2264 0.2445 0.2445 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.01913306 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400621.97250845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50332939 PAW double counting = 61734.31969842 -60112.89426051 entropy T*S EENTRO = 0.00110764 eigenvalues EBANDS = -2486.15774333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61258344 eV energy without entropy = -417.61369108 energy(sigma->0) = -417.61295265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) :-0.4798074E-01 (-0.6568610E-04) number of electron 674.0000008 magnetization -0.0048796 augmentation part 200.1892763 magnetization 0.0115082 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.234598 electrons x Angstroem Tr[quadrupol] -14410.486371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -18.152598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13509E-01 rms(broyden)= 0.13509E-01 rms(prec ) = 0.15824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 21.5891 8.0640 2.8011 2.8011 2.3891 2.2043 1.8214 1.1417 1.1417 1.0102 1.0102 0.7304 0.7304 0.7168 0.7168 0.6786 0.0445 0.5473 0.4791 0.4791 0.4903 0.4564 0.4180 0.3757 0.3378 0.3229 0.3229 0.1632 0.1667 0.1714 0.1714 0.1819 0.2085 0.2858 0.2925 0.2245 0.2639 0.2440 0.2440 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49801778 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400618.75434877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44825664 PAW double counting = 61732.98763460 -60111.56754323 entropy T*S EENTRO = 0.00113258 eigenvalues EBANDS = -2482.84237413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66056417 eV energy without entropy = -417.66169675 energy(sigma->0) = -417.66094170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.2349593E-01 (-0.2086755E-04) number of electron 674.0000008 magnetization 0.0266968 augmentation part 200.1896036 magnetization 0.0330199 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.240839 electrons x Angstroem Tr[quadrupol] -14410.326411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001697 eV added-field ion interaction -21.509743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12537E-01 rms(broyden)= 0.12537E-01 rms(prec ) = 0.16168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 21.6415 8.6913 2.8189 2.8189 2.3331 2.3331 1.8399 1.1779 1.1779 1.1165 1.1165 0.7666 0.7666 0.7230 0.7230 0.6300 0.6300 0.0444 0.5082 0.4827 0.4827 0.4440 0.4440 0.3725 0.3602 0.3317 0.3248 0.3248 0.1634 0.1667 0.1715 0.1715 0.1819 0.2082 0.2856 0.2910 0.2251 0.2633 0.2439 0.2439 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.14078558 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400618.82626848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42784354 PAW double counting = 61731.44610616 -60110.01201617 entropy T*S EENTRO = 0.00109561 eigenvalues EBANDS = -2479.43026670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68406011 eV energy without entropy = -417.68515572 energy(sigma->0) = -417.68442531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.3462214E-01 (-0.3228719E-04) number of electron 674.0000008 magnetization 0.0310765 augmentation part 200.1899505 magnetization 0.0275035 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.240296 electrons x Angstroem Tr[quadrupol] -14410.144334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001689 eV added-field ion interaction -22.895165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10017E-01 rms(broyden)= 0.10016E-01 rms(prec ) = 0.13444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 21.6642 9.5235 2.8142 2.8142 2.3614 2.3614 1.8751 1.2459 1.2459 1.1822 1.1822 0.7645 0.7645 0.7561 0.7561 0.7016 0.7016 0.0535 0.5202 0.5034 0.5034 0.4609 0.4609 0.3896 0.3709 0.3577 0.3218 0.3218 0.1634 0.1667 0.1712 0.1712 0.1820 0.2083 0.2992 0.2910 0.2822 0.2251 0.2604 0.2439 0.2439 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75537149 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.85754654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39543131 PAW double counting = 61732.72794932 -60111.29942323 entropy T*S EENTRO = 0.00112931 eigenvalues EBANDS = -2480.01025424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71868225 eV energy without entropy = -417.71981156 energy(sigma->0) = -417.71905868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9680 total energy-change (2. order) :-0.1123738E-01 (-0.1210666E-04) number of electron 674.0000008 magnetization 0.0337230 augmentation part 200.1905865 magnetization 0.0278211 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.236625 electrons x Angstroem Tr[quadrupol] -14410.477166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction -15.485427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69535E-02 rms(broyden)= 0.69530E-02 rms(prec ) = 0.79031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 21.7095 10.0711 2.8192 2.8192 2.3842 2.3842 1.9135 1.2701 1.2701 1.3406 0.9709 0.9709 0.7669 0.7669 0.7542 0.7542 0.6884 0.0518 0.5376 0.5376 0.5215 0.4443 0.4443 0.4174 0.3860 0.3780 0.3352 0.3146 0.3146 0.1627 0.1667 0.1706 0.1706 0.1821 0.2083 0.2941 0.2233 0.2808 0.2723 0.2439 0.2439 0.2435 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.16515990 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.13926936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38786288 PAW double counting = 61733.12592681 -60111.70016774 entropy T*S EENTRO = 0.00114468 eigenvalues EBANDS = -2488.13923714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72991963 eV energy without entropy = -417.73106431 energy(sigma->0) = -417.73030119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8476 total energy-change (2. order) :-0.3575434E-02 (-0.5947020E-05) number of electron 674.0000008 magnetization 0.0440109 augmentation part 200.1911782 magnetization 0.0365638 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.238855 electrons x Angstroem Tr[quadrupol] -14410.655920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -12.068063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55023E-02 rms(broyden)= 0.55021E-02 rms(prec ) = 0.64652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 21.7423 11.0217 2.7960 2.7960 2.4799 2.4037 1.9360 1.4831 1.2592 1.2592 1.1536 1.1536 0.8094 0.8094 0.7577 0.7577 0.6881 0.5597 0.5597 0.5707 0.5448 0.0520 0.4442 0.4442 0.4091 0.3677 0.3677 0.1621 0.1667 0.1706 0.1706 0.1820 0.3294 0.3075 0.3075 0.2080 0.2976 0.2856 0.2198 0.2657 0.2495 0.2440 0.2440 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58249358 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.01644209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38835980 PAW double counting = 61732.89882290 -60111.47328575 entropy T*S EENTRO = 0.00116784 eigenvalues EBANDS = -2491.68327170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73349507 eV energy without entropy = -417.73466291 energy(sigma->0) = -417.73388435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8523 total energy-change (2. order) :-0.2581065E-02 (-0.6464085E-05) number of electron 674.0000008 magnetization 0.0660592 augmentation part 200.1922829 magnetization 0.0551678 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.240183 electrons x Angstroem Tr[quadrupol] -14410.432406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction -16.434881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47893E-02 rms(broyden)= 0.47891E-02 rms(prec ) = 0.55248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 15.4785 11.2011 2.6742 2.1396 2.1396 1.8622 1.6810 1.4040 1.4040 1.1203 1.1203 0.7952 0.7952 0.7492 0.6921 0.5982 0.5982 0.0481 0.4535 0.4535 0.4800 0.4800 0.3694 0.3694 0.3472 0.3265 0.3036 0.2992 0.2992 0.1821 0.1623 0.1667 0.1705 0.1705 0.2198 0.2673 0.2448 0.2448 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.21565696 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.04335299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38937318 PAW double counting = 61732.29371259 -60110.86693623 entropy T*S EENTRO = 0.00115969 eigenvalues EBANDS = -2487.29434968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73607613 eV energy without entropy = -417.73723582 energy(sigma->0) = -417.73646269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7788 total energy-change (2. order) :-0.1195120E-02 (-0.3764344E-05) number of electron 674.0000008 magnetization 0.0391191 augmentation part 200.1929615 magnetization 0.0236499 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.240935 electrons x Angstroem Tr[quadrupol] -14410.329875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -18.642938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43431E-02 rms(broyden)= 0.43429E-02 rms(prec ) = 0.46691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 15.4549 11.3995 2.7859 2.1008 2.1008 2.0928 1.8348 1.4232 1.4232 1.1455 1.1455 0.7894 0.7894 0.8335 0.7318 0.6025 0.6025 0.0465 0.5657 0.5603 0.4512 0.4512 0.3987 0.3687 0.3687 0.1819 0.1626 0.1668 0.1709 0.1700 0.3291 0.2952 0.2952 0.3039 0.3011 0.2203 0.2678 0.2441 0.2441 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.00758938 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.13744277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39074013 PAW double counting = 61732.15657710 -60110.73072541 entropy T*S EENTRO = 0.00115760 eigenvalues EBANDS = -2484.99382764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73727125 eV energy without entropy = -417.73842885 energy(sigma->0) = -417.73765712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6888 total energy-change (2. order) :-0.3970643E-03 (-0.1682485E-05) number of electron 674.0000008 magnetization 0.0152444 augmentation part 200.1937578 magnetization 0.0054921 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.242228 electrons x Angstroem Tr[quadrupol] -14410.570637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001717 eV added-field ion interaction -14.406656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26534E-02 rms(broyden)= 0.26532E-02 rms(prec ) = 0.29404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 15.4486 11.8007 2.8356 2.1164 2.1164 2.0891 1.8176 1.4538 1.4538 1.2428 1.2428 0.8155 0.8155 0.9285 0.7647 0.6591 0.5889 0.5889 0.0446 0.5246 0.4514 0.4514 0.4550 0.3979 0.3678 0.3678 0.1816 0.1622 0.1710 0.1667 0.1698 0.3289 0.2966 0.2966 0.3038 0.2941 0.2202 0.2669 0.2441 0.2441 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.24385283 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.23146133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39098568 PAW double counting = 61731.68321341 -60110.25681131 entropy T*S EENTRO = 0.00117222 eigenvalues EBANDS = -2489.13728016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73766831 eV energy without entropy = -417.73884053 energy(sigma->0) = -417.73805905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6929 total energy-change (2. order) :-0.4120293E-03 (-0.1423624E-05) number of electron 674.0000008 magnetization 0.0206107 augmentation part 200.1943627 magnetization 0.0158913 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.242791 electrons x Angstroem Tr[quadrupol] -14410.687841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001725 eV added-field ion interaction -12.266969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18514E-02 rms(broyden)= 0.18511E-02 rms(prec ) = 0.21646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 15.3239 11.8953 2.8993 2.1840 2.1840 2.1937 2.1937 1.6324 1.4444 1.4444 1.0693 1.0693 0.8087 0.8087 0.7692 0.7108 0.5940 0.5940 0.0429 0.5383 0.5383 0.4505 0.4505 0.3996 0.3675 0.3675 0.1606 0.1814 0.1710 0.1692 0.1667 0.3277 0.3068 0.3068 0.3029 0.2930 0.2204 0.2816 0.2650 0.2433 0.2433 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38353149 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400616.11999214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39076599 PAW double counting = 61731.46235969 -60110.03595178 entropy T*S EENTRO = 0.00117289 eigenvalues EBANDS = -2491.38862682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73808034 eV energy without entropy = -417.73925323 energy(sigma->0) = -417.73847131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6961 total energy-change (2. order) :-0.7187864E-03 (-0.1422607E-05) number of electron 674.0000008 magnetization 0.0052146 augmentation part 200.1946169 magnetization -0.0004519 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.241437 electrons x Angstroem Tr[quadrupol] -14410.688486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction -12.198545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29685E-02 rms(broyden)= 0.29683E-02 rms(prec ) = 0.39912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 15.2236 11.9224 3.1082 2.2210 2.2210 2.3355 2.3355 1.6781 1.4694 1.4694 1.0863 1.0863 0.8110 0.8110 0.8021 0.7132 0.6544 0.5989 0.5989 0.0358 0.5215 0.4478 0.4478 0.4788 0.3953 0.3753 0.1620 0.1803 0.1667 0.1710 0.1694 0.3445 0.3267 0.3009 0.3009 0.3009 0.2869 0.2196 0.2620 0.2620 0.2414 0.2414 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.45197537 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.97811341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39104576 PAW double counting = 61731.43915179 -60110.01140182 entropy T*S EENTRO = 0.00118670 eigenvalues EBANDS = -2491.60130388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73879913 eV energy without entropy = -417.73998583 energy(sigma->0) = -417.73919470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6780 total energy-change (2. order) :-0.4230916E-03 (-0.1000825E-05) number of electron 674.0000008 magnetization -0.0002398 augmentation part 200.1950879 magnetization -0.0023767 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.241162 electrons x Angstroem Tr[quadrupol] -14410.617055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001701 eV added-field ion interaction -13.623734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24694E-02 rms(broyden)= 0.24693E-02 rms(prec ) = 0.35186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 11.4507 11.4507 2.6743 2.6743 2.4085 2.4085 1.9531 0.9540 0.9540 1.0773 1.0773 0.9860 0.9860 0.7912 0.7181 0.7181 0.6350 0.4989 0.4989 0.0462 0.5121 0.5121 0.4071 0.3671 0.3607 0.1620 0.1720 0.1667 0.1684 0.3382 0.2120 0.3105 0.2965 0.2865 0.2730 0.2689 0.2517 0.2419 0.2419 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.02678962 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.88948636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39120751 PAW double counting = 61731.35854263 -60109.93163663 entropy T*S EENTRO = 0.00118875 eigenvalues EBANDS = -2490.26448808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73922222 eV energy without entropy = -417.74041097 energy(sigma->0) = -417.73961847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6147 total energy-change (2. order) :-0.2441735E-03 (-0.7398921E-06) number of electron 674.0000008 magnetization 0.0019493 augmentation part 200.1951513 magnetization 0.0013106 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.240800 electrons x Angstroem Tr[quadrupol] -14410.569557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001696 eV added-field ion interaction -14.321696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84828E-03 rms(broyden)= 0.84771E-03 rms(prec ) = 0.10240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 11.3831 11.3831 2.5773 2.5773 2.6385 2.6385 1.9724 0.9658 0.9658 1.1611 1.1611 1.0251 0.8988 0.8547 0.7449 0.0347 0.5089 0.5089 0.6585 0.6307 0.5649 0.5649 0.4071 0.3991 0.1633 0.1721 0.1685 0.1668 0.3660 0.3545 0.3387 0.2130 0.3099 0.2966 0.2353 0.2493 0.2416 0.2423 0.2707 0.2798 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.32883299 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.62117160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39130270 PAW double counting = 61731.47844688 -60110.05225532 entropy T*S EENTRO = 0.00117432 eigenvalues EBANDS = -2489.83445672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73946640 eV energy without entropy = -417.74064071 energy(sigma->0) = -417.73985783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5100 total energy-change (2. order) :-0.6600421E-04 (-0.3847882E-06) number of electron 674.0000008 magnetization -0.0000507 augmentation part 200.1951981 magnetization -0.0011976 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.240190 electrons x Angstroem Tr[quadrupol] -14410.526274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction -15.002060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73533E-03 rms(broyden)= 0.73490E-03 rms(prec ) = 0.87103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 11.4943 11.4943 2.7752 2.7752 2.5675 2.5675 2.1082 1.3343 1.3343 0.9670 0.9670 1.0279 0.8383 0.8383 0.7557 0.6965 0.6965 0.5498 0.5498 0.6364 0.0341 0.4655 0.4655 0.4074 0.1614 0.1721 0.1684 0.1667 0.3659 0.3596 0.3387 0.3199 0.3199 0.2113 0.2302 0.2960 0.2880 0.2686 0.2686 0.2489 0.2413 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64847741 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.44682012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39132644 PAW double counting = 61731.54810620 -60110.12190714 entropy T*S EENTRO = 0.00117250 eigenvalues EBANDS = -2489.32854804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73953240 eV energy without entropy = -417.74070490 energy(sigma->0) = -417.73992323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5653 total energy-change (2. order) :-0.9205192E-04 (-0.4019821E-06) number of electron 674.0000008 magnetization 0.0001211 augmentation part 200.1953277 magnetization -0.0005077 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.239648 electrons x Angstroem Tr[quadrupol] -14410.521575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001680 eV added-field ion interaction -14.968226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60900E-03 rms(broyden)= 0.60847E-03 rms(prec ) = 0.69370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 11.6094 11.6094 2.9170 2.9170 2.5249 2.5249 2.3068 1.4880 1.3995 0.9645 0.9645 0.9948 0.9228 0.9228 0.7592 0.6923 0.6923 0.6306 0.5392 0.5392 0.0350 0.4937 0.4453 0.4453 0.4055 0.3704 0.1616 0.1720 0.1667 0.1683 0.3475 0.3399 0.2099 0.2099 0.3127 0.2955 0.2923 0.2416 0.2416 0.2479 0.2688 0.2688 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.68231964 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.26276033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39131905 PAW double counting = 61731.55689173 -60110.13081529 entropy T*S EENTRO = 0.00116859 eigenvalues EBANDS = -2489.54640818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73962445 eV energy without entropy = -417.74079304 energy(sigma->0) = -417.74001398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3935 total energy-change (2. order) :-0.1219842E-03 (-0.1571347E-06) number of electron 674.0000008 magnetization 0.0015762 augmentation part 200.1953957 magnetization 0.0010969 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.239193 electrons x Angstroem Tr[quadrupol] -14410.485525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction -15.653483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50742E-03 rms(broyden)= 0.50682E-03 rms(prec ) = 0.61622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 11.9646 11.9646 3.4381 2.7032 2.4879 2.4879 2.4577 1.6871 1.4721 0.9851 0.9851 0.9924 0.9924 0.9974 0.7645 0.6630 0.6630 0.0346 0.6322 0.6322 0.5002 0.5002 0.5304 0.5304 0.4070 0.3702 0.1616 0.1667 0.1684 0.1727 0.1788 0.3419 0.3419 0.3264 0.3217 0.2153 0.2959 0.2866 0.2708 0.2708 0.2418 0.2418 0.2462 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99706831 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.20814874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39141624 PAW double counting = 61731.53580315 -60110.10967911 entropy T*S EENTRO = 0.00117273 eigenvalues EBANDS = -2488.91603937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73974644 eV energy without entropy = -417.74091917 energy(sigma->0) = -417.74013735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) :-0.1173207E-03 (-0.1319408E-06) number of electron 674.0000008 magnetization -0.0041474 augmentation part 200.1954828 magnetization -0.0048606 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.238579 electrons x Angstroem Tr[quadrupol] -14410.412769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -17.036940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56726E-03 rms(broyden)= 0.56672E-03 rms(prec ) = 0.75612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 11.5628 10.3943 4.3974 2.5538 2.2819 1.8646 1.8646 1.4534 1.4534 1.2365 1.1471 0.8374 0.7692 0.7509 0.7509 0.5070 0.5070 0.5891 0.5891 0.0389 0.5352 0.4067 0.3955 0.3955 0.1603 0.1744 0.1679 0.1666 0.2096 0.3461 0.3359 0.3265 0.3076 0.2935 0.2761 0.2675 0.2559 0.2390 0.2409 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.61361995 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400615.13415425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39150045 PAW double counting = 61731.51827912 -60110.09213100 entropy T*S EENTRO = 0.00117308 eigenvalues EBANDS = -2487.60681145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73986376 eV energy without entropy = -417.74103684 energy(sigma->0) = -417.74025478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4357 total energy-change (2. order) : 0.3241901E-04 (-0.1325353E-06) number of electron 674.0000008 magnetization -0.0006048 augmentation part 200.1956324 magnetization -0.0000785 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.238093 electrons x Angstroem Tr[quadrupol] -14410.372503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction -17.712623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40298E-03 rms(broyden)= 0.40225E-03 rms(prec ) = 0.51641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 11.6796 10.3754 4.9011 2.6864 2.2409 1.9208 1.9208 1.4325 1.4325 1.3684 1.2312 0.8570 0.8570 0.7682 0.5202 0.5202 0.6738 0.5944 0.5944 0.0391 0.5710 0.4249 0.4249 0.3981 0.1603 0.1744 0.1679 0.1666 0.2043 0.3570 0.3389 0.3290 0.3085 0.2999 0.2775 0.2775 0.2679 0.2340 0.2412 0.2445 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.93794352 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.97394467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39120124 PAW double counting = 61731.48304460 -60110.05707489 entropy T*S EENTRO = 0.00117509 eigenvalues EBANDS = -2487.09083659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73983134 eV energy without entropy = -417.74100643 energy(sigma->0) = -417.74022303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3231 total energy-change (2. order) :-0.7865574E-04 (-0.5552738E-07) number of electron 674.0000008 magnetization -0.0013896 augmentation part 200.1956548 magnetization -0.0016587 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.237730 electrons x Angstroem Tr[quadrupol] -14410.370292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001653 eV added-field ion interaction -17.685642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20959E-03 rms(broyden)= 0.20820E-03 rms(prec ) = 0.24022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 11.7587 10.3873 5.0307 2.6611 2.2447 1.9688 1.9688 1.4675 1.4675 1.4140 1.2773 0.8967 0.8967 0.7719 0.5199 0.5199 0.6461 0.6461 0.5949 0.5949 0.0385 0.5431 0.4189 0.4049 0.3952 0.1592 0.1665 0.1678 0.1746 0.2035 0.2035 0.3438 0.3290 0.3218 0.2997 0.2997 0.2721 0.2721 0.2389 0.2579 0.2526 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.96493028 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.89772317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39120726 PAW double counting = 61731.51526087 -60110.08936800 entropy T*S EENTRO = 0.00116978 eigenvalues EBANDS = -2487.19404738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73990999 eV energy without entropy = -417.74107977 energy(sigma->0) = -417.74029992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4172188E-04 (-0.3950409E-07) number of electron 674.0000008 magnetization -0.0005801 augmentation part 200.1957104 magnetization -0.0006133 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.237480 electrons x Angstroem Tr[quadrupol] -14410.334303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction -18.375565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16405E-03 rms(broyden)= 0.16229E-03 rms(prec ) = 0.19303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 11.6453 10.4050 5.6874 2.6258 2.2800 2.1833 1.8178 1.8178 1.3780 1.3780 1.3096 1.0958 0.7951 0.7951 0.7757 0.6831 0.5150 0.5150 0.5861 0.5861 0.5909 0.0386 0.4639 0.4089 0.3918 0.3562 0.1620 0.1664 0.1679 0.1749 0.1802 0.2074 0.3351 0.3224 0.3184 0.2979 0.2979 0.2724 0.2724 0.2386 0.2439 0.2571 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.27501007 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.86121114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39121034 PAW double counting = 61731.50128225 -60110.07547121 entropy T*S EENTRO = 0.00117270 eigenvalues EBANDS = -2486.54060507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73995172 eV energy without entropy = -417.74112441 energy(sigma->0) = -417.74034261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.4893126E-04 (-0.3544825E-07) number of electron 674.0000008 magnetization 0.0000801 augmentation part 200.1957450 magnetization -0.0000547 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.237275 electrons x Angstroem Tr[quadrupol] -14410.334390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001647 eV added-field ion interaction -18.359670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12768E-03 rms(broyden)= 0.12541E-03 rms(prec ) = 0.15669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 11.5175 10.4272 6.2117 2.7678 2.6101 2.2748 1.8406 1.8406 1.3931 1.3931 1.3228 1.1767 0.8420 0.8420 0.7740 0.6535 0.6535 0.5139 0.5139 0.5774 0.5774 0.0387 0.5274 0.4286 0.4080 0.3994 0.1619 0.1752 0.1742 0.1662 0.1679 0.2169 0.2202 0.3432 0.3264 0.3214 0.3033 0.3033 0.2765 0.2723 0.2438 0.2485 0.2556 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.29090846 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.83232399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39126048 PAW double counting = 61731.50473778 -60110.07898978 entropy T*S EENTRO = 0.00117014 eigenvalues EBANDS = -2486.58542408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74000065 eV energy without entropy = -417.74117078 energy(sigma->0) = -417.74039069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2810 total energy-change (2. order) :-0.3396230E-04 (-0.2253834E-07) number of electron 674.0000008 magnetization -0.0004771 augmentation part 200.1957654 magnetization -0.0006947 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.237090 electrons x Angstroem Tr[quadrupol] -14410.334025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001644 eV added-field ion interaction -18.345400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89024E-04 rms(broyden)= 0.85750E-04 rms(prec ) = 0.98950E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 9.1390 3.1166 2.8926 2.3561 1.9717 1.9717 1.5451 1.4529 1.4529 1.1040 1.1040 0.9815 0.8873 0.7787 0.7481 0.6694 0.6694 0.6220 0.0373 0.5549 0.4428 0.4256 0.4102 0.3985 0.1660 0.1676 0.1725 0.1828 0.1784 0.3541 0.3467 0.3278 0.3055 0.3017 0.2378 0.2467 0.2527 0.2527 0.2703 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.30518111 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.80271764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39128928 PAW double counting = 61731.51598408 -60110.09031003 entropy T*S EENTRO = 0.00117152 eigenvalues EBANDS = -2486.62929327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74003461 eV energy without entropy = -417.74120613 energy(sigma->0) = -417.74042512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3083 total energy-change (2. order) :-0.1771230E-04 (-0.2662528E-07) number of electron 674.0000008 magnetization -0.0005308 augmentation part 200.1957719 magnetization -0.0005617 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.237647 electrons x Angstroem Tr[quadrupol] -14411.016219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001652 eV added-field ion interaction -4.916562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54128E-03 rms(broyden)= 0.54072E-03 rms(prec ) = 0.79259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 9.1415 3.1252 2.9371 2.5247 2.0579 1.9511 1.5478 1.4589 1.4589 1.1295 1.0491 1.0491 0.8893 0.7765 0.7487 0.7487 0.0086 0.6876 0.5705 0.5705 0.5547 0.4433 0.4175 0.3990 0.3866 0.1660 0.1678 0.1724 0.1830 0.1783 0.3519 0.3438 0.3252 0.3011 0.3011 0.2381 0.2700 0.2700 0.2469 0.2511 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73401106 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.78926733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39127190 PAW double counting = 61731.52282143 -60110.09720190 entropy T*S EENTRO = 0.00116813 eigenvalues EBANDS = -2500.07151597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74005232 eV energy without entropy = -417.74122045 energy(sigma->0) = -417.74044170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2325 total energy-change (2. order) :-0.5861511E-07 (-0.3432882E-08) number of electron 674.0000008 magnetization -0.0005308 augmentation part 200.1957719 magnetization -0.0005617 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.237778 electrons x Angstroem Tr[quadrupol] -14411.340158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction 1.465695 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11626613 Ewald energy TEWEN = 350670.61802704 -Hartree energ DENC = -400614.79738403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39128475 PAW double counting = 61731.52445979 -60110.09884183 entropy T*S EENTRO = 0.00116823 eigenvalues EBANDS = -2506.44566578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74005238 eV energy without entropy = -417.74122061 energy(sigma->0) = -417.74044179 -------------------------------------------------------------------------------------------------------- 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 -73.7930 2 -73.7896 3 -73.7993 4 -73.7829 5 -73.7944 6 -73.7703 7 -73.7894 8 -73.7896 9 -73.7765 10 -73.7872 11 -73.7873 12 -73.7917 13 -73.7754 14 -73.7839 15 -73.7878 16 -73.7737 17 -74.3082 18 -74.3030 19 -74.3125 20 -74.3008 21 -74.3033 22 -74.3047 23 -74.3008 24 -74.2845 25 -74.3093 26 -74.3146 27 -74.2984 28 -74.2895 29 -74.3191 30 -74.3122 31 -74.2809 32 -74.3165 33 -74.3162 34 -74.2867 35 -74.3288 36 -74.3055 37 -74.2938 38 -74.3048 39 -74.3021 40 -74.3006 41 -74.3030 42 -74.3189 43 -74.3120 44 -74.2989 45 -74.2967 46 -74.3056 47 -74.3072 48 -74.2953 49 -73.9355 50 -73.7620 51 -73.9829 52 -73.7745 53 -73.7925 54 -73.8079 55 -73.7951 56 -73.8161 57 -73.7742 58 -73.7894 59 -73.8020 60 -73.7989 61 -73.8244 62 -73.7765 63 -73.8241 64 -73.8177 65 -41.1375 66 -40.9432 67 -39.8751 68 -40.3302 69 -77.6660 70 -76.8175 71 -76.7379 72 -76.7535 73 -95.0025 E-fermi : -0.1395 XC(G=0): -5.1538 alpha+bet : -5.3816 Fermi energy: -0.1395213603 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5439 1.00000 2 -22.2189 1.00000 3 -21.2400 1.00000 4 -21.1310 1.00000 5 -10.6927 1.00000 6 -9.9333 1.00000 7 -9.7346 1.00000 8 -9.2109 1.00000 9 -8.3804 1.00000 10 -7.9056 1.00000 11 -7.8983 1.00000 12 -7.8948 1.00000 13 -7.8928 1.00000 14 -7.8900 1.00000 15 -7.8858 1.00000 16 -7.3820 1.00000 17 -7.2598 1.00000 18 -7.2118 1.00000 19 -6.9719 1.00000 20 -6.9671 1.00000 21 -6.9615 1.00000 22 -6.8517 1.00000 23 -6.8288 1.00000 24 -6.8211 1.00000 25 -6.8207 1.00000 26 -6.8192 1.00000 27 -6.8119 1.00000 28 -6.8056 1.00000 29 -6.8034 1.00000 30 -6.8004 1.00000 31 -6.7945 1.00000 32 -6.7837 1.00000 33 -6.6730 1.00000 34 -6.3634 1.00000 35 -6.3583 1.00000 36 -6.3543 1.00000 37 -6.0760 1.00000 38 -6.0674 1.00000 39 -6.0616 1.00000 40 -6.0609 1.00000 41 -6.0574 1.00000 42 -6.0536 1.00000 43 -6.0516 1.00000 44 -6.0515 1.00000 45 -6.0493 1.00000 46 -6.0472 1.00000 47 -6.0451 1.00000 48 -6.0449 1.00000 49 -6.0426 1.00000 50 -6.0414 1.00000 51 -6.0397 1.00000 52 -5.9637 1.00000 53 -5.9583 1.00000 54 -5.9572 1.00000 55 -5.9034 1.00000 56 -5.9018 1.00000 57 -5.8921 1.00000 58 -5.8849 1.00000 59 -5.8844 1.00000 60 -5.8810 1.00000 61 -5.7424 1.00000 62 -5.7150 1.00000 63 -5.7024 1.00000 64 -5.7003 1.00000 65 -5.6950 1.00000 66 -5.6947 1.00000 67 -5.5892 1.00000 68 -5.5739 1.00000 69 -5.5695 1.00000 70 -5.5681 1.00000 71 -5.5647 1.00000 72 -5.5639 1.00000 73 -5.4706 1.00000 74 -5.2323 1.00000 75 -5.2238 1.00000 76 -5.2219 1.00000 77 -5.2189 1.00000 78 -5.2170 1.00000 79 -5.2156 1.00000 80 -5.1433 1.00000 81 -5.1311 1.00000 82 -5.1279 1.00000 83 -5.0994 1.00000 84 -5.0611 1.00000 85 -5.0601 1.00000 86 -5.0580 1.00000 87 -5.0545 1.00000 88 -5.0257 1.00000 89 -5.0255 1.00000 90 -5.0222 1.00000 91 -5.0182 1.00000 92 -5.0148 1.00000 93 -5.0128 1.00000 94 -5.0085 1.00000 95 -4.8051 1.00000 96 -4.6404 1.00000 97 -4.6148 1.00000 98 -4.6127 1.00000 99 -4.6080 1.00000 100 -4.6016 1.00000 101 -4.5901 1.00000 102 -4.5674 1.00000 103 -4.5622 1.00000 104 -4.5605 1.00000 105 -4.5549 1.00000 106 -4.5524 1.00000 107 -4.5466 1.00000 108 -4.5446 1.00000 109 -4.5433 1.00000 110 -4.5416 1.00000 111 -4.5353 1.00000 112 -4.5290 1.00000 113 -4.4936 1.00000 114 -4.4222 1.00000 115 -4.4181 1.00000 116 -4.4155 1.00000 117 -4.4091 1.00000 118 -4.4077 1.00000 119 -4.3677 1.00000 120 -4.2671 1.00000 121 -4.1391 1.00000 122 -4.1356 1.00000 123 -4.1309 1.00000 124 -4.1234 1.00000 125 -4.1200 1.00000 126 -4.1164 1.00000 127 -4.1143 1.00000 128 -4.1106 1.00000 129 -4.0706 1.00000 130 -4.0466 1.00000 131 -4.0434 1.00000 132 -4.0383 1.00000 133 -4.0134 1.00000 134 -3.9970 1.00000 135 -3.9744 1.00000 136 -3.9677 1.00000 137 -3.9640 1.00000 138 -3.9596 1.00000 139 -3.9576 1.00000 140 -3.8986 1.00000 141 -3.8385 1.00000 142 -3.8305 1.00000 143 -3.8208 1.00000 144 -3.8199 1.00000 145 -3.8167 1.00000 146 -3.8040 1.00000 147 -3.7999 1.00000 148 -3.7982 1.00000 149 -3.7852 1.00000 150 -3.6882 1.00000 151 -3.6868 1.00000 152 -3.5980 1.00000 153 -3.5903 1.00000 154 -3.5895 1.00000 155 -3.5839 1.00000 156 -3.5764 1.00000 157 -3.5727 1.00000 158 -3.4959 1.00000 159 -3.4873 1.00000 160 -3.4827 1.00000 161 -3.4489 1.00000 162 -3.3536 1.00000 163 -3.3410 1.00000 164 -3.3387 1.00000 165 -3.3361 1.00000 166 -3.3344 1.00000 167 -3.3244 1.00000 168 -3.2651 1.00000 169 -3.2584 1.00000 170 -3.2418 1.00000 171 -3.2389 1.00000 172 -3.2282 1.00000 173 -3.2241 1.00000 174 -3.2196 1.00000 175 -3.2158 1.00000 176 -3.1769 1.00000 177 -3.1694 1.00000 178 -3.1554 1.00000 179 -3.1492 1.00000 180 -3.1429 1.00000 181 -3.1413 1.00000 182 -3.1385 1.00000 183 -3.1371 1.00000 184 -3.1347 1.00000 185 -3.1334 1.00000 186 -3.1298 1.00000 187 -3.1294 1.00000 188 -3.1253 1.00000 189 -3.1216 1.00000 190 -3.1179 1.00000 191 -3.1153 1.00000 192 -3.1121 1.00000 193 -3.1053 1.00000 194 -3.1044 1.00000 195 -3.0897 1.00000 196 -3.0097 1.00000 197 -3.0064 1.00000 198 -3.0023 1.00000 199 -2.9959 1.00000 200 -2.9944 1.00000 201 -2.9904 1.00000 202 -2.9605 1.00000 203 -2.9509 1.00000 204 -2.9419 1.00000 205 -2.9266 1.00000 206 -2.9210 1.00000 207 -2.9109 1.00000 208 -2.8728 1.00000 209 -2.8450 1.00000 210 -2.8428 1.00000 211 -2.8362 1.00000 212 -2.8209 1.00000 213 -2.8185 1.00000 214 -2.8116 1.00000 215 -2.8041 1.00000 216 -2.7970 1.00000 217 -2.7029 1.00000 218 -2.6557 1.00000 219 -2.4341 1.00000 220 -2.4306 1.00000 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| VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64453 E6 (eV) : -19.8980 E8 (eV) : -17.7465 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386368.13758385550.98884************ -288.01643 129.97735 171.07103 Hartree396591.00489395939.47460************ -149.16546 106.64308 178.00433 E(xc) -2990.24907 -2990.91120 -3010.25353 -0.53821 0.09406 -0.12196 Local ************************800969.75529 413.70823 -230.86707 -349.23775 n-local 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0.680E+01 -.250E+01 0.671E-04 0.214E-04 0.609E-02 ----------------------------------------------------------------------------------------------- -.340E+02 0.733E+01 0.307E+01 -.298E-12 -.171E-12 0.227E-11 0.340E+02 -.733E+01 -.163E+01 0.701E-03 0.354E-03 -.145E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05058 6.38734 29.05029 0.000137 -0.000697 -0.006449 9.66596 8.78531 29.04764 0.000086 0.001315 -0.008373 8.28146 6.38773 29.05186 0.002159 0.000950 -0.008171 6.89437 8.78727 29.04515 0.000908 0.001739 -0.009918 12.43827 3.98473 0.00228 -0.001008 0.001731 0.001223 11.05167 1.58614 29.04881 -0.000510 0.002523 -0.002880 9.66661 3.98519 29.04688 0.001798 0.000446 -0.006512 2.73680 1.58726 0.00200 0.003806 0.000481 0.008084 15.20913 8.78825 29.04800 -0.002613 0.003224 -0.018673 13.82220 6.38683 29.05231 -0.002033 -0.001576 -0.007615 12.43768 8.78661 29.04723 -0.000355 -0.000632 -0.009942 5.50913 6.38733 0.00041 -0.002467 0.001861 -0.016286 8.28172 1.58457 29.04869 0.001673 -0.001500 -0.006522 6.89477 3.98552 29.05196 -0.000259 -0.002722 -0.018415 5.50785 1.58440 0.00118 -0.002979 -0.000401 -0.000170 4.12149 3.98538 29.05195 -0.002461 -0.002448 0.006929 12.43741 7.18264 2.29211 -0.000919 -0.000130 -0.002745 11.05366 4.78430 2.29132 0.001352 0.001400 0.003975 9.66699 7.18422 2.29762 0.003927 0.000659 -0.003358 13.82768 4.78109 2.30375 0.004352 0.000351 0.014910 11.05085 9.58488 2.29186 0.000037 -0.003387 0.000380 4.12395 2.38884 2.30725 0.003548 0.001630 0.020717 8.28309 9.58679 2.28874 0.005384 -0.003077 0.003270 12.44972 2.38943 2.30430 0.001754 0.000086 0.004644 8.28105 4.78408 2.29019 0.005829 -0.003135 -0.016722 6.89622 7.18472 2.29185 0.001247 0.007111 -0.020359 5.50702 4.78252 2.29546 -0.000495 -0.000117 -0.003459 15.20893 7.18082 2.28923 -0.000289 0.002602 -0.005753 9.66879 2.38453 2.29326 0.005885 -0.001712 -0.006136 13.82366 9.58689 2.29171 0.002965 0.002585 -0.004777 6.88915 2.38584 2.29279 0.001495 -0.003376 -0.002384 16.59825 9.58871 2.28832 0.000713 0.009846 -0.013111 5.50094 3.18294 4.56374 -0.004218 0.012236 -0.003016 4.12575 5.58080 4.55885 0.001875 -0.001480 -0.008470 2.75577 3.18854 4.59341 -0.000030 0.008591 0.006683 12.43538 5.57873 4.55208 0.005374 0.006128 -0.004801 6.89780 0.78182 4.55024 -0.006163 0.007481 -0.010207 11.05553 7.98118 4.54986 0.001587 -0.000036 -0.010886 4.12257 0.77539 4.55377 -0.001473 0.001498 -0.004169 13.82745 7.98563 4.54245 0.005089 0.000316 -0.017148 9.66687 5.57575 4.55481 0.008183 -0.004227 -0.019790 8.28541 3.17299 4.53913 0.000827 0.000895 -0.020004 6.90215 5.58581 4.54188 -0.002937 0.009650 -0.031852 11.05842 3.17671 4.54849 0.011792 0.000879 -0.005174 8.27920 7.98230 4.54998 0.003506 0.015325 -0.023797 1.35353 0.78362 4.54883 0.011308 0.011740 -0.003940 5.50716 7.99089 4.53618 -0.000334 0.014008 -0.030089 9.66958 0.78150 4.55319 0.007266 0.006019 -0.014508 6.91011 3.96876 6.78701 -0.014927 0.022265 -0.014251 5.51157 1.55640 6.84609 -0.006425 0.005591 0.013181 4.11494 3.99278 6.91074 -0.043539 -0.010159 0.026305 8.28728 1.56649 6.85917 -0.004667 0.007802 0.000373 5.52357 6.40700 6.81595 -0.003515 0.013245 -0.008169 15.21156 8.78009 6.85070 0.003507 0.015609 -0.001958 13.81136 6.39380 6.83258 -0.007285 0.024291 0.018299 12.43962 8.77477 6.84840 -0.003163 0.005632 0.011754 2.73481 1.56004 6.85331 -0.001442 0.013494 0.037375 12.42399 3.97546 6.85267 -0.009340 0.012799 0.031502 11.05340 1.57263 6.85139 0.006101 0.009199 0.017497 9.67730 3.97413 6.85319 0.003188 0.003424 -0.012517 9.66752 8.76969 6.84965 0.005541 0.017860 0.018971 8.29439 6.38077 6.86413 0.001200 0.019683 -0.038810 6.89945 8.77622 6.84745 0.001107 0.016733 0.001504 11.04931 6.37508 6.85199 0.013953 0.013009 0.016531 7.62480 3.52498 9.38629 0.106987 -0.037734 -0.237335 7.56619 5.07724 9.17396 0.160672 0.151594 -0.119191 5.33688 4.38067 9.34202 -0.027698 -0.088956 -0.054747 4.15942 5.39790 9.30267 -0.127921 -0.112866 -0.098908 7.01794 4.29227 9.39050 -0.014193 -0.348066 0.149954 4.35312 4.43943 9.22048 -0.189576 -0.036321 0.041154 8.71375 4.29728 11.63452 -0.149762 0.125749 0.233329 6.54432 5.52491 11.95926 0.139452 0.097169 0.166870 7.29282 4.28477 11.94917 0.087426 -0.045698 0.137052 ----------------------------------------------------------------------------------- total drift: 0.000735 0.000058 -0.007427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3845837957 eV energy without entropy= -455.3857520286 energy(sigma->0) = -455.38497321 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.197 7.835 21 0.365 0.273 7.197 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 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.195 7.836 34 0.365 0.273 7.199 7.837 35 0.366 0.274 7.191 7.831 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.197 7.838 43 0.366 0.275 7.198 7.840 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.199 7.839 48 0.366 0.273 7.199 7.838 49 0.370 0.227 7.211 7.807 50 0.374 0.212 7.211 7.797 51 0.352 0.225 7.183 7.760 52 0.376 0.215 7.207 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.795 59 0.376 0.215 7.201 7.793 60 0.377 0.217 7.206 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.217 7.209 7.805 63 0.377 0.217 7.200 7.793 64 0.377 0.217 7.200 7.794 65 1.159 0.628 0.353 2.140 66 1.151 0.632 0.351 2.133 67 1.153 0.708 0.347 2.208 68 1.167 0.621 0.348 2.136 69 0.147 0.643 0.000 0.791 70 0.147 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.521 0.695 0.111 1.328 -------------------------------------------------- tot 29.44 21.44 462.34 513.22 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): 5534.404 User time (sec): 5236.329 System time (sec): 298.075 Elapsed time (sec): 5540.123 Maximum memory used (kb): 212532. Average memory used (kb): N/A Minor page faults: 560760 Major page faults: 6 Voluntary context switches: 3549