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 2024.09.19 15:05:07 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- 1 2.77 3 2.77 11 2.77 4 2.77 15 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 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 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 10 2.77 12 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 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 2.80 27 2.80 13 0.665 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 2.81 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 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 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 25 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 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 39 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 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 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 34 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.80 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 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 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 45 2.77 41 2.77 34 2.78 42 2.78 47 2.78 33 2.78 53 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.76 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 29 2.77 37 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.76 60 2.76 52 2.77 43 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.415 0.237- 55 2.78 67 2.78 58 2.78 53 2.79 49 2.79 57 2.80 35 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 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 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 64 2.76 66 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.40 49 2.76 66 0.418 0.528 0.316- 69 0.99 65 1.55 67 2.32 49 2.71 62 2.76 67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.57 69 0.406 0.448 0.325- 65 0.98 66 0.99 70 0.163 0.463 0.317- 68 0.98 67 1.00 71 0.558 0.450 0.399- 72 0.305 0.575 0.411- 73 0.434 0.443 0.410- 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) 0.664204680 0.665275450 0.999939880 0.414419420 0.915033770 0.999877950 0.414387170 0.665272790 0.999979590 0.164327710 0.915230020 0.999794630 0.914416610 0.415050950 0.000039310 0.914302890 0.165183750 0.999860790 0.664419320 0.415095900 0.999831380 0.164254720 0.165277890 0.000020510 0.914253870 0.915320360 0.999891210 0.914219270 0.665262580 0.999992290 0.664340450 0.915169950 0.999853050 0.164352850 0.665258470 0.000020560 0.664522050 0.165066160 0.999872970 0.414429110 0.415134040 0.000010230 0.414412530 0.165068930 0.000014320 0.164313040 0.415137530 0.999942910 0.747841690 0.748140410 0.078985150 0.747931570 0.498354140 0.078936110 0.497820920 0.748309040 0.079159160 0.998304950 0.498045770 0.079334930 0.497636620 0.998345300 0.078970330 0.247535150 0.248876200 0.079375380 0.247879390 0.998533130 0.078867870 0.998471510 0.248936080 0.079346180 0.497716420 0.498423230 0.078956650 0.247886960 0.748327520 0.079011250 0.247630330 0.498170490 0.079168550 0.998014310 0.747829280 0.078954070 0.747966540 0.248349860 0.078996720 0.747720210 0.998492300 0.078974670 0.497092060 0.248642470 0.079029710 0.997845280 0.998549960 0.078898030 0.330621710 0.331469850 0.157039500 0.081529800 0.581295870 0.156891700 0.082604240 0.332041440 0.157929830 0.831247010 0.581063810 0.156659180 0.581603240 0.081437950 0.156585070 0.581596650 0.831270270 0.156598220 0.331549000 0.080847680 0.156675630 0.831468440 0.831603570 0.156393730 0.581562730 0.580816900 0.156759070 0.581998600 0.330642310 0.156320760 0.331698810 0.581544720 0.156501380 0.831881920 0.330949910 0.156532940 0.331204520 0.831282680 0.156622800 0.081259860 0.081499250 0.156519000 0.080853820 0.831915560 0.156278910 0.831480540 0.081344590 0.156733310 0.416983140 0.413306840 0.233784300 0.416388750 0.162119700 0.235488240 0.164027610 0.415467830 0.237456020 0.665853950 0.163357410 0.235989980 0.165028980 0.666914230 0.234689240 0.914953330 0.914290250 0.235680560 0.913020690 0.665658060 0.235073800 0.665230770 0.913846320 0.235586680 0.165518440 0.162256610 0.235638270 0.913665110 0.413969450 0.235646700 0.915128480 0.163761600 0.235678890 0.665834130 0.413871160 0.235804900 0.415448370 0.913227790 0.235618690 0.415799730 0.664174800 0.236272870 0.165395570 0.913820650 0.235570560 0.664720440 0.663886810 0.235700510 0.501063200 0.368700780 0.324502100 0.418189490 0.528297830 0.316096810 0.255161230 0.455602490 0.322229730 0.094167600 0.561898550 0.320683890 0.405987080 0.448488970 0.324577390 0.162837690 0.462993730 0.316727250 0.558194610 0.450226600 0.399248520 0.304640250 0.574593960 0.410885280 0.433895090 0.443396910 0.410202820 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) 0.66420468 0.66527545 0.99993988 0.41441942 0.91503377 0.99987795 0.41438717 0.66527279 0.99997959 0.16432771 0.91523002 0.99979463 0.91441661 0.41505095 0.00003931 0.91430289 0.16518375 0.99986079 0.66441932 0.41509590 0.99983138 0.16425472 0.16527789 0.00002051 0.91425387 0.91532036 0.99989121 0.91421927 0.66526258 0.99999229 0.66434045 0.91516995 0.99985305 0.16435285 0.66525847 0.00002056 0.66452205 0.16506616 0.99987297 0.41442911 0.41513404 0.00001023 0.41441253 0.16506893 0.00001432 0.16431304 0.41513753 0.99994291 0.74784169 0.74814041 0.07898515 0.74793157 0.49835414 0.07893611 0.49782092 0.74830904 0.07915916 0.99830495 0.49804577 0.07933493 0.49763662 0.99834530 0.07897033 0.24753515 0.24887620 0.07937538 0.24787939 0.99853313 0.07886787 0.99847151 0.24893608 0.07934618 0.49771642 0.49842323 0.07895665 0.24788696 0.74832752 0.07901125 0.24763033 0.49817049 0.07916855 0.99801431 0.74782928 0.07895407 0.74796654 0.24834986 0.07899672 0.74772021 0.99849230 0.07897467 0.49709206 0.24864247 0.07902971 0.99784528 0.99854996 0.07889803 0.33062171 0.33146985 0.15703950 0.08152980 0.58129587 0.15689170 0.08260424 0.33204144 0.15792983 0.83124701 0.58106381 0.15665918 0.58160324 0.08143795 0.15658507 0.58159665 0.83127027 0.15659822 0.33154900 0.08084768 0.15667563 0.83146844 0.83160357 0.15639373 0.58156273 0.58081690 0.15675907 0.58199860 0.33064231 0.15632076 0.33169881 0.58154472 0.15650138 0.83188192 0.33094991 0.15653294 0.33120452 0.83128268 0.15662280 0.08125986 0.08149925 0.15651900 0.08085382 0.83191556 0.15627891 0.83148054 0.08134459 0.15673331 0.41698314 0.41330684 0.23378430 0.41638875 0.16211970 0.23548824 0.16402761 0.41546783 0.23745602 0.66585395 0.16335741 0.23598998 0.16502898 0.66691423 0.23468924 0.91495333 0.91429025 0.23568056 0.91302069 0.66565806 0.23507380 0.66523077 0.91384632 0.23558668 0.16551844 0.16225661 0.23563827 0.91366511 0.41396945 0.23564670 0.91512848 0.16376160 0.23567889 0.66583413 0.41387116 0.23580490 0.41544837 0.91322779 0.23561869 0.41579973 0.66417480 0.23627287 0.16539557 0.91382065 0.23557056 0.66472044 0.66388681 0.23570051 0.50106320 0.36870078 0.32450210 0.41818949 0.52829783 0.31609681 0.25516123 0.45560249 0.32222973 0.09416760 0.56189855 0.32068389 0.40598708 0.44848897 0.32457739 0.16283769 0.46299373 0.31672725 0.55819461 0.45022660 0.39924852 0.30464025 0.57459396 0.41088528 0.43389509 0.44339691 0.41020282 position of ions in cartesian coordinates (Angst): 11.05189162 6.38766672 29.05066410 9.66707020 8.78573042 29.04886488 8.28217521 6.38764118 29.05181777 6.89541641 8.78761472 29.04644424 12.43885925 3.98512697 0.00114205 11.05247219 1.58601785 29.04836634 9.66741356 3.98555856 29.04751191 2.73728527 1.58692174 0.00059586 15.21027328 8.78848212 29.04925012 13.82370694 6.38754314 29.05218674 12.43867448 8.78703795 29.04814148 5.50999042 6.38750368 0.00059732 8.28252523 1.58488881 29.04872020 6.89600862 3.98592476 0.00029721 5.50960144 1.58491541 0.00041603 4.12301620 3.98595827 29.05075213 12.43852450 7.18329768 2.29470902 11.05484336 4.78496561 2.29328429 9.66750410 7.18491679 2.29976443 13.82899847 4.78200479 2.30487097 11.05152422 9.58564914 2.29427846 4.12403006 2.38959399 2.30604614 8.28353210 9.58745259 2.29130175 12.44991806 2.39016893 2.30519781 8.28111610 4.78562898 2.29388103 6.89661381 7.18509422 2.29546729 5.50703567 4.78320229 2.30003723 15.21043849 7.18031035 2.29380607 9.66934492 2.38454032 2.29504516 13.82499077 9.58706056 2.29440455 6.88954681 2.38734983 2.29600359 16.59842195 9.58761419 2.29217797 5.50305616 3.18261996 4.56237605 4.12629713 5.58133369 4.55808211 2.75647994 3.18810811 4.58824229 12.43705018 5.57910555 4.55132684 6.89962393 0.78192947 4.54917377 11.05620862 7.98147209 4.54955581 4.12402554 0.77626197 4.55180475 13.82835971 7.98467228 4.54361488 9.66745689 5.57673484 4.55422889 8.28545908 3.17467431 4.54149493 6.90127532 5.58372303 4.54674237 11.05759554 3.17762774 4.54765927 8.28020500 7.98159124 4.55026992 1.35270691 0.78251805 4.54725428 5.50810025 7.98766786 4.54027908 9.66947094 0.78103307 4.55348050 6.91419590 3.96838083 6.79199751 5.51516268 1.55659827 6.84150107 4.12168267 3.98912966 6.89866982 8.28781950 1.56848218 6.85607783 5.52666523 6.40340152 6.81828819 15.21231776 8.77859148 6.84708843 13.81261073 6.39134036 6.82946059 12.44120789 8.77432907 6.84436099 2.73454769 1.55791281 6.84585980 12.42453220 3.97474291 6.84610472 11.05374181 1.57236303 6.84703991 9.67631013 3.97379917 6.85070081 9.66846670 8.76839023 6.84529096 8.29174947 6.37709878 6.86429646 6.89944289 8.77408260 6.84389267 11.04991194 6.37433364 6.84766803 7.59911164 3.54009411 9.42756829 7.56501735 5.07247106 9.18337435 5.35455644 4.37448407 9.36155047 4.15888308 5.39508961 9.31664009 6.98731406 4.30618335 9.42975565 4.37194758 4.44545134 9.20169016 8.68445613 4.32286727 11.59913199 6.56274859 5.51698505 11.93720792 7.26849978 4.25729175 11.91738081 -------------------------------------------------------------------------------------------------------- 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 4704 (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) : 0.4220847E+04 (-0.2538315E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.739299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174943 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401441.81463857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65664867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00302636 eigenvalues EBANDS = 2463.88073120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.84681860 eV energy without entropy = 4220.84984497 energy(sigma->0) = 4220.84782739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4325027E+04 (-0.3929960E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.739299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174943 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401441.81463857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65664867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00225983 eigenvalues EBANDS = -1861.14745410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.18060016 eV energy without entropy = -104.17834034 energy(sigma->0) = -104.17984689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3229792E+03 (-0.3017085E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.739299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174943 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401441.81463857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65664867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01162508 eigenvalues EBANDS = -2184.14049482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.15975598 eV energy without entropy = -427.17138105 energy(sigma->0) = -427.16363100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8566287E+01 (-0.8469301E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.739299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174943 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401441.81463857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65664867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01343207 eigenvalues EBANDS = -2192.70858880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72604296 eV energy without entropy = -435.73947503 energy(sigma->0) = -435.73052031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2756719E+00 (-0.2750158E+00) number of electron 674.0000008 magnetization 69.8784105 augmentation part 188.3793861 magnetization 53.6128903 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.739299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99735E+01 rms(broyden)= 0.99731E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174943 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401441.81463857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65664867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01352065 eigenvalues EBANDS = -2192.98434924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.00171482 eV energy without entropy = -436.01523547 energy(sigma->0) = -436.00622170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4877847E+02 (-0.1104435E+02) number of electron 674.0000008 magnetization 66.9759705 augmentation part 199.2506448 magnetization 49.8365850 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.700143 electrons x Angstroem Tr[quadrupol] -14403.102608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014341 eV added-field ion interaction 33.305315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71079E+01 rms(broyden)= 0.71073E+01 rms(prec ) = 0.75259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.94319963 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400594.40522353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33057530 PAW double counting = 52091.10474429 -50383.01785777 entropy T*S EENTRO = 0.01168704 eigenvalues EBANDS = -2939.82379677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.22324127 eV energy without entropy = -387.23492831 energy(sigma->0) = -387.22713695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.3355595E+03 (-0.3555073E+02) number of electron 674.0000008 magnetization 65.3229704 augmentation part 183.3284159 magnetization 47.5959669 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.654652 electrons x Angstroem Tr[quadrupol] -14416.244613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.935438 eV added-field ion interaction -218.373878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13843E+02 rms(broyden)= 0.13843E+02 rms(prec ) = 0.18301E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 1.1213 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.34290966 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401447.43369649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.32917800 PAW double counting = 56329.29174807 -54657.11432910 entropy T*S EENTRO = -0.00611470 eigenvalues EBANDS = -2124.82586091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.78273493 eV energy without entropy = -722.77662023 energy(sigma->0) = -722.78069670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.2186667E+03 (-0.1141951E+02) number of electron 674.0000008 magnetization 62.6556352 augmentation part 196.7255994 magnetization 50.4177420 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.118811 electrons x Angstroem Tr[quadrupol] -14418.930118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.284565 eV added-field ion interaction 120.443629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91075E+01 rms(broyden)= 0.91072E+01 rms(prec ) = 0.10533E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6546 1.4510 0.3532 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1473.81128969 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401114.60879842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90041138 PAW double counting = 58393.70555424 -56746.94666545 entropy T*S EENTRO = -0.02128635 eigenvalues EBANDS = -2553.58994066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.11600503 eV energy without entropy = -504.09471869 energy(sigma->0) = -504.10890958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) : 0.1026338E+03 (-0.6800362E+01) number of electron 674.0000008 magnetization 60.5048879 augmentation part 201.7059713 magnetization 47.6740461 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.509446 electrons x Angstroem Tr[quadrupol] -14395.754331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007593 eV added-field ion interaction 22.713985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50714E+01 rms(broyden)= 0.50713E+01 rms(prec ) = 0.63607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.7409 0.5617 0.4201 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.35861816 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400479.50940750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.18284067 PAW double counting = 61000.03010025 -59381.21442658 entropy T*S EENTRO = 0.01693935 eigenvalues EBANDS = -2964.98026443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.48216953 eV energy without entropy = -401.49910888 energy(sigma->0) = -401.48781598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) : 0.5006879E+01 (-0.4125640E+01) number of electron 674.0000008 magnetization 58.9159652 augmentation part 200.3869010 magnetization 44.1722435 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.593323 electrons x Angstroem Tr[quadrupol] -14411.607458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074270 eV added-field ion interaction -71.039416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46491E+01 rms(broyden)= 0.46485E+01 rms(prec ) = 0.65684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 1.8941 0.6907 0.3657 0.3657 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.53853980 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400939.28086800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75333174 PAW double counting = 61402.39061998 -59776.16917388 entropy T*S EENTRO = -0.02678178 eigenvalues EBANDS = -2414.31438916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.47529076 eV energy without entropy = -396.44850899 energy(sigma->0) = -396.46636351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.4655525E+01 (-0.2433322E+01) number of electron 674.0000008 magnetization 56.7070021 augmentation part 200.0456529 magnetization 40.6059378 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.210937 electrons x Angstroem Tr[quadrupol] -14425.277892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001302 eV added-field ion interaction 8.775402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47413E+01 rms(broyden)= 0.47408E+01 rms(prec ) = 0.62691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 2.2519 0.7832 0.4139 0.4139 0.1354 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.42632578 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401193.08887107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72946365 PAW double counting = 61816.75099788 -60191.20706543 entropy T*S EENTRO = -0.01277794 eigenvalues EBANDS = -2238.05126908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.81976568 eV energy without entropy = -391.80698774 energy(sigma->0) = -391.81550636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.1340143E+02 (-0.7999334E+00) number of electron 674.0000008 magnetization 56.0070114 augmentation part 200.3537480 magnetization 41.2986408 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.739487 electrons x Angstroem Tr[quadrupol] -14418.925448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015998 eV added-field ion interaction 32.970542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30152E+01 rms(broyden)= 0.30150E+01 rms(prec ) = 0.37400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6471 2.0211 0.7234 0.7234 0.3551 0.3551 0.1331 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.60676930 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401059.34756979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.62577131 PAW double counting = 62750.11189232 -61135.44702254 entropy T*S EENTRO = 0.00590917 eigenvalues EBANDS = -2369.60752024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.41833992 eV energy without entropy = -378.42424909 energy(sigma->0) = -378.42030965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10080 total energy-change (2. order) : 0.2929989E+01 (-0.2590774E+00) number of electron 674.0000008 magnetization 55.3808094 augmentation part 200.8856071 magnetization 39.4171227 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.764505 electrons x Angstroem Tr[quadrupol] -14415.021294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017099 eV added-field ion interaction 24.962009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25290E+01 rms(broyden)= 0.25290E+01 rms(prec ) = 0.33134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5936 2.0338 0.6419 0.6419 0.3942 0.3942 0.3209 0.1339 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.59713558 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400968.49006508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49830308 PAW double counting = 62240.89461201 -60621.86292801 entropy T*S EENTRO = -0.00063445 eigenvalues EBANDS = -2454.75820508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.48835141 eV energy without entropy = -375.48771696 energy(sigma->0) = -375.48813993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.1029896E+01 (-0.1271291E+00) number of electron 674.0000008 magnetization 54.2994319 augmentation part 200.9869145 magnetization 38.7178858 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.726312 electrons x Angstroem Tr[quadrupol] -14412.065388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015433 eV added-field ion interaction 19.380878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16896E+01 rms(broyden)= 0.16896E+01 rms(prec ) = 0.20650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5704 2.0747 0.5892 0.5892 0.5683 0.3757 0.3757 0.1334 0.2138 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.01766997 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400912.11690434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44982267 PAW double counting = 62235.19646290 -60616.08809614 entropy T*S EENTRO = -0.01261244 eigenvalues EBANDS = -2502.53822899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.45845582 eV energy without entropy = -374.44584339 energy(sigma->0) = -374.45425168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.1792180E+01 (-0.9130072E-01) number of electron 674.0000008 magnetization 52.2957136 augmentation part 201.0116578 magnetization 36.4125048 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.690706 electrons x Angstroem Tr[quadrupol] -14408.992662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013957 eV added-field ion interaction 16.369964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10986E+01 rms(broyden)= 0.10985E+01 rms(prec ) = 0.11335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6094 2.0767 0.6907 0.6907 0.6966 0.6966 0.3548 0.3548 0.1336 0.2124 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.00823284 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400855.83816197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65973546 PAW double counting = 62383.75564984 -60766.11377832 entropy T*S EENTRO = -0.00772227 eigenvalues EBANDS = -2553.34802146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.25063534 eV energy without entropy = -376.24291307 energy(sigma->0) = -376.24806125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10813 total energy-change (2. order) :-0.6216890E+01 (-0.1245539E+00) number of electron 674.0000008 magnetization 50.0019633 augmentation part 200.9019861 magnetization 34.9508563 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.657635 electrons x Angstroem Tr[quadrupol] -14408.246455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012652 eV added-field ion interaction 15.586171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14916E+01 rms(broyden)= 0.14916E+01 rms(prec ) = 0.17827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 1.9209 0.9430 0.9430 0.7880 0.7880 0.3491 0.3491 0.3765 0.1336 0.2099 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.22574396 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400859.10562684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21879329 PAW double counting = 62386.93916350 -60768.83797440 entropy T*S EENTRO = -0.01845749 eigenvalues EBANDS = -2552.52259746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46752489 eV energy without entropy = -382.44906740 energy(sigma->0) = -382.46137239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3759383E+01 (-0.1323755E+00) number of electron 674.0000008 magnetization 47.5680426 augmentation part 200.5878453 magnetization 32.2429856 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.494928 electrons x Angstroem Tr[quadrupol] -14409.970747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007166 eV added-field ion interaction 11.729955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12759E+01 rms(broyden)= 0.12759E+01 rms(prec ) = 0.16009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 1.6998 1.6998 0.7396 0.7396 0.7732 0.7732 0.3538 0.3538 0.1336 0.2404 0.2043 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.37501468 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400917.73121278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.14130704 PAW double counting = 62235.19613692 -60614.41934978 entropy T*S EENTRO = -0.01345556 eigenvalues EBANDS = -2494.40877880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.22690772 eV energy without entropy = -386.21345216 energy(sigma->0) = -386.22242254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.4011202E+01 (-0.1272770E+00) number of electron 674.0000008 magnetization 44.8989449 augmentation part 200.3351573 magnetization 29.9414526 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.373573 electrons x Angstroem Tr[quadrupol] -14411.774365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004083 eV added-field ion interaction 8.853809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10147E+01 rms(broyden)= 0.10147E+01 rms(prec ) = 0.12853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 1.9527 1.9527 0.7109 0.7109 0.8462 0.8462 0.3581 0.3581 0.3467 0.1336 0.2239 0.2076 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.50195132 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400970.25647304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.36071461 PAW double counting = 62189.81176714 -60567.71050531 entropy T*S EENTRO = -0.01356233 eigenvalues EBANDS = -2441.56543218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.23810926 eV energy without entropy = -390.22454693 energy(sigma->0) = -390.23358848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.4043818E+01 (-0.1110751E+00) number of electron 674.0000008 magnetization 42.1694298 augmentation part 200.2687192 magnetization 28.0647262 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.320109 electrons x Angstroem Tr[quadrupol] -14412.726864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002998 eV added-field ion interaction 7.586694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87354E+00 rms(broyden)= 0.87353E+00 rms(prec ) = 0.11113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 2.0736 2.0736 0.7431 0.7431 0.9347 0.8346 0.5111 0.3607 0.3607 0.3172 0.1336 0.2229 0.2039 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23592164 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400992.02491455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50448096 PAW double counting = 62189.19216173 -60567.07359234 entropy T*S EENTRO = -0.01376644 eigenvalues EBANDS = -2419.73564857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.28192702 eV energy without entropy = -394.26816058 energy(sigma->0) = -394.27733821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.3028909E+01 (-0.8674789E-01) number of electron 674.0000008 magnetization 38.6251151 augmentation part 200.3573083 magnetization 25.6101934 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.341460 electrons x Angstroem Tr[quadrupol] -14413.164853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003411 eV added-field ion interaction 15.224212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87709E+00 rms(broyden)= 0.87709E+00 rms(prec ) = 0.10987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.1932 2.1932 0.9368 0.9368 0.7954 0.7954 0.4805 0.4805 0.3559 0.3559 0.1336 0.2878 0.2164 0.2067 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.87302679 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400988.93922357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.41569070 PAW double counting = 62180.70491957 -60559.20765948 entropy T*S EENTRO = -0.01316861 eigenvalues EBANDS = -2430.77785202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31083607 eV energy without entropy = -397.29766746 energy(sigma->0) = -397.30644654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.3085741E+01 (-0.1171162E+00) number of electron 674.0000008 magnetization 35.1352089 augmentation part 200.4720416 magnetization 23.3777488 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.314072 electrons x Angstroem Tr[quadrupol] -14413.645359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002886 eV added-field ion interaction 14.940193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93267E+00 rms(broyden)= 0.93267E+00 rms(prec ) = 0.11770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.7040 2.1257 0.9985 0.9985 0.8066 0.8066 0.6080 0.6080 0.3562 0.3562 0.3406 0.1336 0.1809 0.2031 0.2367 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.58953261 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400988.00919530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42244640 PAW double counting = 62133.64287348 -60512.51994712 entropy T*S EENTRO = -0.01088046 eigenvalues EBANDS = -2432.14483758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.39657743 eV energy without entropy = -400.38569697 energy(sigma->0) = -400.39295061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11786 total energy-change (2. order) :-0.2515223E+01 (-0.1036354E+00) number of electron 674.0000008 magnetization 31.0620978 augmentation part 200.4001633 magnetization 20.6441085 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.238549 electrons x Angstroem Tr[quadrupol] -14414.739310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction 12.059364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92368E+00 rms(broyden)= 0.92367E+00 rms(prec ) = 0.11690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7939 3.4420 2.2730 1.2684 1.2684 0.7369 0.7369 0.7008 0.7008 0.3577 0.3577 0.4280 0.1336 0.2883 0.2242 0.1806 0.2031 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.70992471 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401006.72847206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79724362 PAW double counting = 62066.03226239 -60444.65879404 entropy T*S EENTRO = -0.01978896 eigenvalues EBANDS = -2411.67760692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.91180073 eV energy without entropy = -402.89201177 energy(sigma->0) = -402.90520441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12121 total energy-change (2. order) :-0.2665378E+01 (-0.1184257E+00) number of electron 674.0000008 magnetization 28.8471518 augmentation part 200.1851753 magnetization 20.3469272 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.069857 electrons x Angstroem Tr[quadrupol] -14416.585808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 3.114604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87738E+00 rms(broyden)= 0.87737E+00 rms(prec ) = 0.11120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 3.7182 2.3538 1.3779 1.3779 0.7329 0.7329 0.7116 0.7116 0.4640 0.3579 0.3579 0.1336 0.2886 0.2468 0.2093 0.2093 0.1816 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76668639 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401049.64977552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.95994601 PAW double counting = 61957.56370513 -60335.31969429 entropy T*S EENTRO = -0.02965414 eigenvalues EBANDS = -2361.50182296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.57717885 eV energy without entropy = -405.54752472 energy(sigma->0) = -405.56729414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.1143926E+01 (-0.2971819E-01) number of electron 674.0000008 magnetization 28.2916371 augmentation part 200.0940554 magnetization 20.9262753 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.039403 electrons x Angstroem Tr[quadrupol] -14417.937464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.756831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82296E+00 rms(broyden)= 0.82296E+00 rms(prec ) = 0.10338E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 3.6954 2.3389 1.3655 1.3655 0.7351 0.7351 0.7098 0.7098 0.4723 0.3578 0.3578 0.1336 0.2962 0.2721 0.2172 0.2070 0.1810 0.1905 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89534927 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401073.96554108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.02835466 PAW double counting = 61905.40623524 -60282.90097386 entropy T*S EENTRO = -0.02590687 eigenvalues EBANDS = -2332.79205269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.72110477 eV energy without entropy = -406.69519791 energy(sigma->0) = -406.71246915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.1337532E+00 (-0.3756602E-02) number of electron 674.0000008 magnetization 27.2178447 augmentation part 200.0834095 magnetization 20.1094906 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.064587 electrons x Angstroem Tr[quadrupol] -14418.264524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.879673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80459E+00 rms(broyden)= 0.80459E+00 rms(prec ) = 0.10086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 3.7037 2.3398 1.3648 1.3648 0.7342 0.7342 0.7099 0.7099 0.4687 0.3578 0.3578 0.1336 0.2955 0.2702 0.2176 0.2067 0.1810 0.1904 0.1679 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77243067 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401078.86780341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.92786195 PAW double counting = 61893.92062730 -60271.39154775 entropy T*S EENTRO = -0.02386861 eigenvalues EBANDS = -2326.82598861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.85485794 eV energy without entropy = -406.83098932 energy(sigma->0) = -406.84690173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) :-0.5165266E+00 (-0.5541039E-02) number of electron 674.0000008 magnetization 24.9568683 augmentation part 200.0687980 magnetization 18.3335922 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.105279 electrons x Angstroem Tr[quadrupol] -14418.799526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -4.693952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78566E+00 rms(broyden)= 0.78566E+00 rms(prec ) = 0.97854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 3.8260 2.3231 1.3490 1.3490 0.7377 0.7377 0.7381 0.7381 0.7099 0.7099 0.4791 0.3576 0.3576 0.3175 0.2821 0.1336 0.2188 0.2069 0.1937 0.1802 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95794886 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401085.77421041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.47126961 PAW double counting = 61872.84589965 -60250.28884781 entropy T*S EENTRO = -0.02038471 eigenvalues EBANDS = -2318.19649030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.37138457 eV energy without entropy = -407.35099986 energy(sigma->0) = -407.36458967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12413 total energy-change (2. order) :-0.1089105E+01 (-0.1604205E-01) number of electron 674.0000008 magnetization 21.0330951 augmentation part 200.0520275 magnetization 15.4142110 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.179608 electrons x Angstroem Tr[quadrupol] -14419.790785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000944 eV added-field ion interaction -8.007963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75972E+00 rms(broyden)= 0.75971E+00 rms(prec ) = 0.93565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8133 4.1014 2.3094 1.3674 1.3674 1.3102 1.3102 0.7531 0.7531 0.7079 0.7079 0.5270 0.3574 0.3574 0.3398 0.2862 0.1336 0.2241 0.2241 0.2031 0.1913 0.1804 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.64331883 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401097.10527718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49279208 PAW double counting = 61836.23778579 -60213.68199589 entropy T*S EENTRO = -0.01549209 eigenvalues EBANDS = -2303.66505190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46048983 eV energy without entropy = -408.44499774 energy(sigma->0) = -408.45532580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13424 total energy-change (2. order) :-0.1487071E+01 (-0.3216073E-01) number of electron 674.0000008 magnetization 16.5244517 augmentation part 200.0334948 magnetization 12.5089565 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.286189 electrons x Angstroem Tr[quadrupol] -14420.765970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction -23.006492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72485E+00 rms(broyden)= 0.72484E+00 rms(prec ) = 0.88756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 4.6991 2.2923 2.1752 2.1752 1.2618 1.2618 0.7514 0.7514 0.7161 0.7161 0.5379 0.3573 0.3573 0.4137 0.4137 0.1336 0.2895 0.2533 0.2205 0.2051 0.1809 0.1907 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.64333757 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401110.18154942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18310730 PAW double counting = 61780.74493487 -60158.19486809 entropy T*S EENTRO = -0.01085178 eigenvalues EBANDS = -2275.76510147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94756047 eV energy without entropy = -409.93670869 energy(sigma->0) = -409.94394321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13322 total energy-change (2. order) :-0.1450742E+01 (-0.2606666E-01) number of electron 674.0000008 magnetization 10.0372645 augmentation part 200.0075658 magnetization 7.5100003 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.425410 electrons x Angstroem Tr[quadrupol] -14422.586993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005294 eV added-field ion interaction -24.044264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67149E+00 rms(broyden)= 0.67149E+00 rms(prec ) = 0.83027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 7.4887 2.4232 2.4232 2.1658 1.1960 1.1960 0.7510 0.7510 0.7127 0.7127 0.6333 0.6333 0.3574 0.3574 0.4365 0.3449 0.1336 0.2880 0.2426 0.2210 0.2050 0.1808 0.1905 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.60266707 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401124.98201935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85424081 PAW double counting = 61734.15176575 -60111.63256026 entropy T*S EENTRO = 0.00468779 eigenvalues EBANDS = -2260.03051499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39830264 eV energy without entropy = -411.40299043 energy(sigma->0) = -411.39986524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14265 total energy-change (2. order) :-0.1626893E+01 (-0.3692171E-01) number of electron 674.0000008 magnetization 7.3317676 augmentation part 199.9927303 magnetization 5.8462484 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.585255 electrons x Angstroem Tr[quadrupol] -14425.365517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010021 eV added-field ion interaction -26.094022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51137E+00 rms(broyden)= 0.51135E+00 rms(prec ) = 0.59422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 11.1103 2.2383 2.2383 2.0460 1.2066 1.2066 0.7528 0.7528 0.8439 0.7596 0.7596 0.5562 0.5562 0.3574 0.3574 0.3716 0.1336 0.2893 0.2701 0.2400 0.2209 0.2050 0.1808 0.1905 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54818317 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401151.38538980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24083083 PAW double counting = 61681.93845510 -60059.48046969 entropy T*S EENTRO = 0.01045514 eigenvalues EBANDS = -2231.53069143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02519614 eV energy without entropy = -413.03565128 energy(sigma->0) = -413.02868119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13150 total energy-change (2. order) :-0.9682309E+00 (-0.1654631E-01) number of electron 674.0000008 magnetization 5.8266526 augmentation part 199.9993830 magnetization 4.8513848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.614338 electrons x Angstroem Tr[quadrupol] -14426.973716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011041 eV added-field ion interaction -20.058887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43928E+00 rms(broyden)= 0.43926E+00 rms(prec ) = 0.47301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 13.7651 2.1118 2.1118 1.9929 1.3316 1.3316 0.7544 0.7544 0.8153 0.8153 0.8254 0.6079 0.6079 0.3574 0.3574 0.3817 0.3293 0.1336 0.2878 0.2452 0.2209 0.2050 0.1905 0.1706 0.1808 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58229694 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401164.28166719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33538014 PAW double counting = 61659.10111004 -60036.67045547 entropy T*S EENTRO = 0.00551720 eigenvalues EBANDS = -2224.69903926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99342706 eV energy without entropy = -413.99894426 energy(sigma->0) = -413.99526612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12352 total energy-change (2. order) :-0.6238183E+00 (-0.1119843E-01) number of electron 674.0000008 magnetization 3.9872982 augmentation part 200.0226276 magnetization 3.2576088 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.619284 electrons x Angstroem Tr[quadrupol] -14427.712189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011220 eV added-field ion interaction -16.524957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35581E+00 rms(broyden)= 0.35580E+00 rms(prec ) = 0.40956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 15.6121 2.0218 2.0218 1.9824 1.5121 1.5121 0.9443 0.9443 0.7535 0.7535 0.6614 0.6614 0.5792 0.5286 0.3574 0.3574 0.3867 0.1336 0.3021 0.2891 0.2424 0.2210 0.2050 0.1808 0.1906 0.1718 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11604878 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401168.43232634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76619762 PAW double counting = 61646.68592205 -60024.28327148 entropy T*S EENTRO = 0.00824031 eigenvalues EBANDS = -2224.11148688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61724539 eV energy without entropy = -414.62548570 energy(sigma->0) = -414.61999216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.2456296E+00 (-0.6876103E-02) number of electron 674.0000008 magnetization 2.6776679 augmentation part 200.0313981 magnetization 2.2639870 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.674671 electrons x Angstroem Tr[quadrupol] -14428.237396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013316 eV added-field ion interaction -15.989917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33847E+00 rms(broyden)= 0.33846E+00 rms(prec ) = 0.38985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 17.3123 1.9779 1.9779 1.9377 1.7173 1.7173 1.0860 1.0860 0.7523 0.7523 0.7008 0.7008 0.5887 0.5887 0.3574 0.3574 0.4139 0.3548 0.1336 0.2904 0.2760 0.2408 0.2209 0.2050 0.1808 0.1906 0.1716 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.64899214 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401167.11639246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49335308 PAW double counting = 61641.05092359 -60018.69877453 entropy T*S EENTRO = 0.00450694 eigenvalues EBANDS = -2225.87891430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86287500 eV energy without entropy = -414.86738194 energy(sigma->0) = -414.86437732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.3624627E+00 (-0.6283724E-02) number of electron 674.0000008 magnetization 2.7583925 augmentation part 200.0267117 magnetization 2.5928662 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.718992 electrons x Angstroem Tr[quadrupol] -14428.410491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015123 eV added-field ion interaction -17.040348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28822E+00 rms(broyden)= 0.28821E+00 rms(prec ) = 0.32615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 18.9791 2.2764 2.2764 1.7328 1.5905 1.5905 1.3333 1.3333 0.7524 0.7524 0.7295 0.7295 0.6805 0.5319 0.5319 0.3574 0.3574 0.3764 0.1336 0.3109 0.2867 0.2487 0.2327 0.2210 0.2050 0.1808 0.1907 0.1716 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.59675347 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401160.30074738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02536897 PAW double counting = 61663.81042035 -60041.68436809 entropy T*S EENTRO = 0.00635202 eigenvalues EBANDS = -2231.31254759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22533770 eV energy without entropy = -415.23168972 energy(sigma->0) = -415.22745504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.8570835E+00 (-0.5316331E-02) number of electron 674.0000008 magnetization 2.9093067 augmentation part 200.0340741 magnetization 2.6869849 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.686623 electrons x Angstroem Tr[quadrupol] -14426.929386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013792 eV added-field ion interaction -38.808090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24552E+00 rms(broyden)= 0.24552E+00 rms(prec ) = 0.27906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 19.8237 2.3096 2.3096 1.8457 1.8457 1.4100 1.3287 1.3287 0.7528 0.7528 0.7615 0.7615 0.6813 0.5577 0.5577 0.3574 0.3574 0.3784 0.3407 0.1336 0.2848 0.2848 0.2431 0.2209 0.2050 0.1808 0.1906 0.2087 0.1715 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.83034344 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401142.66897220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04664668 PAW double counting = 61706.17747762 -60084.35519305 entropy T*S EENTRO = 0.00411688 eigenvalues EBANDS = -2226.75027111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08242121 eV energy without entropy = -416.08653809 energy(sigma->0) = -416.08379350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.3892618E+00 (-0.1724069E-02) number of electron 674.0000008 magnetization 2.8583623 augmentation part 200.0508559 magnetization 2.5983354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.654378 electrons x Angstroem Tr[quadrupol] -14426.890595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012527 eV added-field ion interaction -25.271061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21152E+00 rms(broyden)= 0.21151E+00 rms(prec ) = 0.24296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 20.5333 2.2001 2.2001 1.9872 1.9872 1.3860 1.3860 1.3249 0.7531 0.7531 0.8100 0.8100 0.6373 0.6034 0.6034 0.3574 0.3574 0.4301 0.3816 0.1336 0.3069 0.2893 0.2473 0.2343 0.2210 0.2050 0.1907 0.1808 0.1714 0.1757 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.36863707 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401126.47321901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55986508 PAW double counting = 61730.03410234 -60108.39539849 entropy T*S EENTRO = 0.00455254 eigenvalues EBANDS = -2256.20365310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47168304 eV energy without entropy = -416.47623558 energy(sigma->0) = -416.47320055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1685639E+00 (-0.1026264E-02) number of electron 674.0000008 magnetization 2.2913298 augmentation part 200.0728138 magnetization 2.0250415 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.602125 electrons x Angstroem Tr[quadrupol] -14426.440249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010607 eV added-field ion interaction -17.863599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18183E+00 rms(broyden)= 0.18183E+00 rms(prec ) = 0.21729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 21.4632 2.1844 2.1844 1.7604 1.7604 1.6612 1.6612 1.3638 0.7529 0.7529 0.8617 0.8617 0.6613 0.6613 0.5712 0.5126 0.3574 0.3574 0.3982 0.3544 0.1336 0.2992 0.2845 0.2472 0.2351 0.2209 0.2050 0.1907 0.1808 0.1719 0.1638 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.77801991 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401106.54943077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27963835 PAW double counting = 61747.45267737 -60125.95051462 entropy T*S EENTRO = 0.00344030 eigenvalues EBANDS = -2283.28750806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64024699 eV energy without entropy = -416.64368729 energy(sigma->0) = -416.64139376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.5969041E-01 (-0.8210437E-03) number of electron 674.0000008 magnetization 1.6247009 augmentation part 200.0987914 magnetization 1.4600422 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.552428 electrons x Angstroem Tr[quadrupol] -14425.202104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008928 eV added-field ion interaction -29.575107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15831E+00 rms(broyden)= 0.15831E+00 rms(prec ) = 0.19787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 22.2649 2.3448 2.3448 1.7598 1.7598 1.6110 1.6110 1.4573 0.8877 0.8877 0.7524 0.7524 0.6958 0.6958 0.5688 0.4953 0.4953 0.3574 0.3574 0.3703 0.3435 0.1336 0.2914 0.2914 0.2446 0.2210 0.2307 0.2050 0.1907 0.1808 0.1717 0.1639 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.06819017 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401084.61410014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08978862 PAW double counting = 61754.66322349 -60133.24462101 entropy T*S EENTRO = 0.00312317 eigenvalues EBANDS = -2293.29897224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69993740 eV energy without entropy = -416.70306057 energy(sigma->0) = -416.70097846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.2683391E-01 (-0.6772086E-03) number of electron 674.0000008 magnetization 1.3300976 augmentation part 200.1230397 magnetization 1.2853582 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.519055 electrons x Angstroem Tr[quadrupol] -14424.485278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007882 eV added-field ion interaction -32.434432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14048E+00 rms(broyden)= 0.14048E+00 rms(prec ) = 0.17845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 22.4496 2.4008 2.4008 1.7741 1.7741 1.5950 1.5950 1.5229 0.9182 0.9182 0.7520 0.7520 0.7081 0.7081 0.5994 0.5363 0.5363 0.3574 0.3574 0.4262 0.3806 0.1336 0.3135 0.2886 0.2640 0.2441 0.2210 0.2329 0.2050 0.1907 0.1808 0.1717 0.1639 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.20991121 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401067.14723791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95646737 PAW double counting = 61752.89474504 -60131.50521044 entropy T*S EENTRO = 0.00292471 eigenvalues EBANDS = -2307.77180183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72677131 eV energy without entropy = -416.72969602 energy(sigma->0) = -416.72774621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.5392282E-01 (-0.4729642E-03) number of electron 674.0000008 magnetization 1.4063209 augmentation part 200.1354858 magnetization 1.4011357 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.492664 electrons x Angstroem Tr[quadrupol] -14423.869797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007101 eV added-field ion interaction -32.255212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12225E+00 rms(broyden)= 0.12225E+00 rms(prec ) = 0.15133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 22.3153 2.4743 2.4743 1.7478 1.7478 1.6061 1.6061 1.6037 1.0094 1.0094 0.7525 0.7525 0.7462 0.7462 0.6161 0.6161 0.6104 0.4938 0.3574 0.3574 0.3799 0.3363 0.2894 0.2876 0.1336 0.2441 0.2341 0.2209 0.2050 0.1808 0.1907 0.1992 0.1717 0.1639 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38991253 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401052.29421087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82896339 PAW double counting = 61753.73044396 -60132.34852503 entropy T*S EENTRO = 0.00202640 eigenvalues EBANDS = -2322.72273505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78069413 eV energy without entropy = -416.78272053 energy(sigma->0) = -416.78136960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.1164834E+00 (-0.6560606E-03) number of electron 674.0000008 magnetization 1.7021308 augmentation part 200.1388068 magnetization 1.6489313 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.452482 electrons x Angstroem Tr[quadrupol] -14423.030006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005990 eV added-field ion interaction -29.624490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94908E-01 rms(broyden)= 0.94907E-01 rms(prec ) = 0.11047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 22.1924 2.6374 2.6374 1.7563 1.7563 1.8188 1.5535 1.5535 1.1070 1.1070 0.7528 0.7528 0.8084 0.8084 0.6573 0.6573 0.5638 0.5638 0.3574 0.3574 0.3972 0.3690 0.3157 0.1336 0.2839 0.2839 0.2427 0.2333 0.2209 0.2050 0.1907 0.1808 0.1753 0.1715 0.1638 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.02174571 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -401032.34202978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64555564 PAW double counting = 61759.86483549 -60138.47338910 entropy T*S EENTRO = 0.00205400 eigenvalues EBANDS = -2345.24938004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89717755 eV energy without entropy = -416.89923155 energy(sigma->0) = -416.89786221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12265 total energy-change (2. order) :-0.1223483E+00 (-0.1165493E-02) number of electron 674.0000008 magnetization 1.4943959 augmentation part 200.1433513 magnetization 1.3272810 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.379335 electrons x Angstroem Tr[quadrupol] -14421.674781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004210 eV added-field ion interaction -22.571863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69394E-01 rms(broyden)= 0.69392E-01 rms(prec ) = 0.72136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 22.4385 2.6554 2.6554 2.2048 1.8034 1.8034 1.5653 1.5653 1.1575 1.1575 0.7528 0.7528 0.8246 0.8246 0.6416 0.6416 0.5760 0.5760 0.5620 0.3574 0.3574 0.3752 0.3698 0.1336 0.3085 0.2864 0.2766 0.2429 0.2328 0.2210 0.2050 0.1907 0.1808 0.1638 0.1658 0.1713 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.07615314 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400997.35521787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42520043 PAW double counting = 61769.74898972 -60148.32556486 entropy T*S EENTRO = 0.00143197 eigenvalues EBANDS = -2387.22394888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01952581 eV energy without entropy = -417.02095778 energy(sigma->0) = -417.02000314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.9525145E-01 (-0.5391531E-03) number of electron 674.0000008 magnetization 1.2385709 augmentation part 200.1644926 magnetization 1.0793185 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.329653 electrons x Angstroem Tr[quadrupol] -14420.714146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003179 eV added-field ion interaction -18.632063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56233E-01 rms(broyden)= 0.56231E-01 rms(prec ) = 0.58359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 22.5395 3.4035 2.5553 2.5553 1.8340 1.8340 1.5631 1.5631 1.1936 1.1116 0.7526 0.7526 0.8277 0.8277 0.6999 0.6999 0.6294 0.6294 0.6079 0.3574 0.3574 0.4055 0.3707 0.3238 0.1336 0.3001 0.2877 0.2680 0.2430 0.2329 0.2209 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.01698345 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400971.77821280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24843902 PAW double counting = 61766.72313216 -60145.28673827 entropy T*S EENTRO = 0.00163946 eigenvalues EBANDS = -2416.67345082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11477726 eV energy without entropy = -417.11641672 energy(sigma->0) = -417.11532375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12258 total energy-change (2. order) :-0.7545722E-01 (-0.1056019E-02) number of electron 674.0000008 magnetization 1.3098867 augmentation part 200.1954659 magnetization 1.1553780 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.251547 electrons x Angstroem Tr[quadrupol] -14419.273139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001851 eV added-field ion interaction -12.716425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59138E-01 rms(broyden)= 0.59136E-01 rms(prec ) = 0.70891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 22.2858 4.7824 2.4623 2.4623 1.8573 1.8573 1.5121 1.5121 1.3260 0.7526 0.7526 0.9198 0.9198 0.7991 0.7991 0.7586 0.7586 0.5950 0.5950 0.5113 0.3574 0.3574 0.3742 0.3742 0.1336 0.3107 0.2864 0.2864 0.2566 0.2432 0.2210 0.2328 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93394927 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400934.64703365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06198974 PAW double counting = 61767.16396835 -60145.76129917 entropy T*S EENTRO = 0.00149996 eigenvalues EBANDS = -2459.57673953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19023448 eV energy without entropy = -417.19173445 energy(sigma->0) = -417.19073447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.4608657E-03 (-0.6677478E-03) number of electron 674.0000008 magnetization 1.2884875 augmentation part 200.2083395 magnetization 1.0825979 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.179162 electrons x Angstroem Tr[quadrupol] -14418.006545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction -7.988074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77830E-01 rms(broyden)= 0.77829E-01 rms(prec ) = 0.96900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 22.1415 5.9212 2.3579 2.3579 1.8872 1.8872 1.4136 1.4136 1.4286 1.1066 1.1066 0.8858 0.8858 0.7527 0.7527 0.7132 0.7132 0.5860 0.5860 0.5474 0.3574 0.3574 0.4429 0.3760 0.3611 0.1336 0.3072 0.2854 0.2854 0.2489 0.2433 0.2329 0.2210 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.66321200 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400905.69705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99858713 PAW double counting = 61779.78747441 -60158.47014812 entropy T*S EENTRO = 0.00123191 eigenvalues EBANDS = -2493.10742696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19069535 eV energy without entropy = -417.19192726 energy(sigma->0) = -417.19110598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.7176594E-01 (-0.4292861E-03) number of electron 674.0000008 magnetization 0.7253657 augmentation part 200.2131858 magnetization 0.4993741 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.123181 electrons x Angstroem Tr[quadrupol] -14416.685308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -9.902415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88158E-01 rms(broyden)= 0.88157E-01 rms(prec ) = 0.10961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 22.5743 7.4253 2.3048 2.3048 1.9050 1.9050 1.5544 1.4166 1.4166 1.3391 1.3391 0.9181 0.9181 0.7526 0.7526 0.7070 0.7070 0.6553 0.6553 0.5683 0.5683 0.3574 0.3574 0.3877 0.3708 0.3377 0.1336 0.3043 0.2860 0.2788 0.2438 0.2438 0.2210 0.2330 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.74936638 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400883.79447348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89199645 PAW double counting = 61795.52273880 -60174.31999269 entropy T*S EENTRO = 0.00087068 eigenvalues EBANDS = -2512.94639797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26246129 eV energy without entropy = -417.26333197 energy(sigma->0) = -417.26275152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.1248397E+00 (-0.3554501E-03) number of electron 674.0000008 magnetization 0.1981453 augmentation part 200.2223021 magnetization 0.0777206 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.095827 electrons x Angstroem Tr[quadrupol] -14416.396532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction -5.130257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66687E-01 rms(broyden)= 0.66686E-01 rms(prec ) = 0.80912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 23.0927 8.0318 2.3468 2.3468 1.8819 1.8819 1.6863 1.4783 1.4783 1.3581 1.3581 0.9258 0.9258 0.7526 0.7526 0.7497 0.7497 0.6684 0.6684 0.5677 0.5677 0.3574 0.3574 0.4577 0.3755 0.3755 0.1336 0.3150 0.2972 0.2863 0.2770 0.2433 0.2433 0.2210 0.2329 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52169993 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400872.27723940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74482832 PAW double counting = 61797.97136027 -60176.84251404 entropy T*S EENTRO = 0.00047877 eigenvalues EBANDS = -2529.13934536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38730098 eV energy without entropy = -417.38777974 energy(sigma->0) = -417.38746056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.6115180E-01 (-0.2751845E-03) number of electron 674.0000008 magnetization -0.0548135 augmentation part 200.2272316 magnetization -0.0667073 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102281 electrons x Angstroem Tr[quadrupol] -14416.426173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction -3.949924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49188E-01 rms(broyden)= 0.49187E-01 rms(prec ) = 0.57701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 23.2816 8.3936 2.2240 2.2240 2.1824 1.8711 1.8711 1.4902 1.4902 1.3516 1.3516 1.0315 1.0315 0.7526 0.7526 0.7957 0.7957 0.6457 0.6457 0.6031 0.5771 0.5771 0.3574 0.3574 0.3975 0.3748 0.3515 0.1336 0.3083 0.2894 0.2894 0.2693 0.2210 0.2428 0.2428 0.2330 0.2050 0.1907 0.1808 0.1638 0.1658 0.1712 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70199556 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400870.66532630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68000996 PAW double counting = 61794.55734548 -60173.45343070 entropy T*S EENTRO = 0.00059190 eigenvalues EBANDS = -2531.90306921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44845278 eV energy without entropy = -417.44904468 energy(sigma->0) = -417.44865008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.4569357E-01 (-0.2916568E-03) number of electron 674.0000008 magnetization -0.0951701 augmentation part 200.2240659 magnetization -0.0563616 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.112406 electrons x Angstroem Tr[quadrupol] -14416.478568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -4.005578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35692E-01 rms(broyden)= 0.35692E-01 rms(prec ) = 0.38623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 23.2566 8.7003 2.5539 2.1539 2.1539 1.8739 1.8739 1.5711 1.5711 1.4382 1.4382 1.0588 1.0588 0.7526 0.7526 0.8146 0.8146 0.6541 0.6541 0.6000 0.6000 0.5946 0.4731 0.3574 0.3574 0.3828 0.3634 0.3419 0.1336 0.3020 0.2894 0.2817 0.2618 0.2210 0.2422 0.2422 0.2330 0.2050 0.1907 0.1808 0.1638 0.1658 0.1712 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64627808 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400872.56755666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65052093 PAW double counting = 61793.11248698 -60172.00718880 entropy T*S EENTRO = 0.00062657 eigenvalues EBANDS = -2529.96274399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49414635 eV energy without entropy = -417.49477292 energy(sigma->0) = -417.49435521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.3196244E-01 (-0.1547495E-03) number of electron 674.0000008 magnetization -0.1890138 augmentation part 200.2174177 magnetization -0.1438854 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.123329 electrons x Angstroem Tr[quadrupol] -14416.549411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction -4.026827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28199E-01 rms(broyden)= 0.28198E-01 rms(prec ) = 0.30265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 23.4402 6.5302 2.8974 1.9576 1.9576 2.1881 1.5626 1.5626 1.2817 1.2817 0.8930 0.7457 0.7457 0.7137 0.7137 0.6671 0.5901 0.5901 0.5920 0.1284 0.3979 0.3979 0.3831 0.3831 0.3626 0.1637 0.1657 0.1723 0.1711 0.1826 0.1909 0.3128 0.2955 0.2779 0.2869 0.2185 0.2491 0.2327 0.2388 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62495330 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400875.04238218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63381132 PAW double counting = 61793.17018737 -60172.05231834 entropy T*S EENTRO = 0.00085697 eigenvalues EBANDS = -2527.49464777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52610878 eV energy without entropy = -417.52696575 energy(sigma->0) = -417.52639444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) : 0.2684180E-01 (-0.2991419E-03) number of electron 674.0000008 magnetization -0.0614916 augmentation part 200.2049277 magnetization 0.0120540 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.176339 electrons x Angstroem Tr[quadrupol] -14417.244968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction -5.757682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22969E-01 rms(broyden)= 0.22967E-01 rms(prec ) = 0.28456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 23.2308 7.5334 2.9177 1.9873 1.9873 2.0685 1.5622 1.5622 1.3649 1.3649 0.9847 0.7859 0.7859 0.7258 0.7258 0.6318 0.6318 0.6290 0.6290 0.5476 0.3821 0.3821 0.3948 0.1315 0.3709 0.3464 0.1637 0.1657 0.1722 0.1711 0.1826 0.1908 0.3091 0.2942 0.2869 0.2743 0.2185 0.2317 0.2342 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89363408 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400892.60367372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71721157 PAW double counting = 61782.83253322 -60161.63933277 entropy T*S EENTRO = 0.00129047 eigenvalues EBANDS = -2508.33436036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49926698 eV energy without entropy = -417.50055745 energy(sigma->0) = -417.49969714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10969 total energy-change (2. order) :-0.2873918E-01 (-0.8704151E-04) number of electron 674.0000008 magnetization 0.0683849 augmentation part 200.1991577 magnetization 0.1082978 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.181732 electrons x Angstroem Tr[quadrupol] -14417.168171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction -5.933755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13425E-01 rms(broyden)= 0.13424E-01 rms(prec ) = 0.16084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 23.0122 8.8721 2.9048 1.9975 1.9975 1.9461 1.6592 1.6592 1.4483 1.4483 1.0812 0.8363 0.8363 0.7331 0.7331 0.7450 0.7450 0.5932 0.5932 0.5839 0.3909 0.3909 0.1265 0.4019 0.3741 0.3595 0.3302 0.1637 0.1657 0.1711 0.1723 0.1826 0.1908 0.3084 0.2902 0.2871 0.2744 0.2185 0.2321 0.2349 0.2443 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71750424 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400892.51413668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69653066 PAW double counting = 61782.90503659 -60161.68838667 entropy T*S EENTRO = 0.00125754 eigenvalues EBANDS = -2508.27924239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52800616 eV energy without entropy = -417.52926371 energy(sigma->0) = -417.52842535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.5124415E-01 (-0.1112210E-03) number of electron 674.0000008 magnetization 0.0579414 augmentation part 200.1935968 magnetization 0.0602936 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.188499 electrons x Angstroem Tr[quadrupol] -14417.054748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001039 eV added-field ion interaction -6.154717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69230E-02 rms(broyden)= 0.69218E-02 rms(prec ) = 0.75443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 23.0068 9.8171 2.8673 1.9935 1.9935 2.0695 1.9026 1.9026 1.4200 1.4200 1.0475 1.0475 0.8116 0.8116 0.7036 0.7036 0.7053 0.6231 0.6231 0.5878 0.5878 0.1291 0.3900 0.3900 0.3741 0.3741 0.3701 0.1637 0.1657 0.1711 0.1723 0.1826 0.1909 0.3186 0.3078 0.2730 0.2893 0.2868 0.2185 0.2316 0.2344 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49646918 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400891.91330984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65128686 PAW double counting = 61782.76125783 -60161.52412144 entropy T*S EENTRO = 0.00113114 eigenvalues EBANDS = -2508.68539458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57925031 eV energy without entropy = -417.58038145 energy(sigma->0) = -417.57962736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.3821109E-01 (-0.2884221E-04) number of electron 674.0000008 magnetization 0.0199185 augmentation part 200.1941260 magnetization 0.0178906 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.192460 electrons x Angstroem Tr[quadrupol] -14416.677195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001084 eV added-field ion interaction -12.600543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60080E-02 rms(broyden)= 0.60074E-02 rms(prec ) = 0.73242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 23.0926 10.6193 2.8778 1.9946 1.9946 2.1986 1.9502 1.9502 1.4465 1.4465 1.2026 1.2026 0.7340 0.7340 0.7772 0.7772 0.7751 0.6276 0.6276 0.6016 0.6016 0.4814 0.1302 0.3935 0.3625 0.3625 0.3720 0.3552 0.1637 0.1657 0.1722 0.1711 0.1826 0.1909 0.3159 0.3054 0.2872 0.2872 0.2727 0.2184 0.2317 0.2344 0.2440 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05059849 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400891.38408671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61117047 PAW double counting = 61781.24979337 -60160.00661745 entropy T*S EENTRO = 0.00115106 eigenvalues EBANDS = -2502.77290116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61746140 eV energy without entropy = -417.61861246 energy(sigma->0) = -417.61784509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9395 total energy-change (2. order) :-0.2024168E-01 (-0.1257711E-04) number of electron 674.0000008 magnetization -0.0307802 augmentation part 200.1955548 magnetization -0.0285300 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.198248 electrons x Angstroem Tr[quadrupol] -14416.845129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction -9.430534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58238E-02 rms(broyden)= 0.58236E-02 rms(prec ) = 0.77946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 19.3569 8.5348 2.1383 2.1383 2.2738 2.2738 1.8759 1.3694 1.3694 1.0727 1.0727 0.7043 0.7043 0.8134 0.7323 0.7323 0.5729 0.5729 0.4961 0.3832 0.3832 0.3686 0.2799 0.2799 0.3266 0.1637 0.1658 0.1713 0.1720 0.2037 0.1894 0.3061 0.2916 0.2774 0.2774 0.2333 0.2352 0.2531 0.2509 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22054131 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400891.33445571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58934786 PAW double counting = 61779.98516489 -60158.74104991 entropy T*S EENTRO = 0.00117733 eigenvalues EBANDS = -2505.99185938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63770308 eV energy without entropy = -417.63888041 energy(sigma->0) = -417.63809552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8553 total energy-change (2. order) :-0.4190571E-02 (-0.4961579E-05) number of electron 674.0000008 magnetization -0.0405229 augmentation part 200.1965443 magnetization -0.0288552 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.204765 electrons x Angstroem Tr[quadrupol] -14416.650846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction -14.628093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46825E-02 rms(broyden)= 0.46822E-02 rms(prec ) = 0.58540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 19.5408 8.5701 2.1422 2.1422 2.3237 2.3237 1.8929 1.4362 1.4362 1.0873 1.0873 0.8514 0.7113 0.7113 0.7406 0.7406 0.6253 0.5621 0.4660 0.4660 0.3828 0.3828 0.3660 0.2710 0.2710 0.3206 0.3082 0.1637 0.1658 0.1713 0.1720 0.1892 0.2038 0.2836 0.2836 0.2727 0.2333 0.2355 0.2431 0.2431 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.02290558 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400892.45502433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58576276 PAW double counting = 61778.70792625 -60157.45990434 entropy T*S EENTRO = 0.00121563 eigenvalues EBANDS = -2499.67820574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64189365 eV energy without entropy = -417.64310927 energy(sigma->0) = -417.64229886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6981 total energy-change (2. order) :-0.1660771E-02 (-0.1809973E-05) number of electron 674.0000008 magnetization -0.0395979 augmentation part 200.1966034 magnetization -0.0264286 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.208110 electrons x Angstroem Tr[quadrupol] -14416.556053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction -17.350703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34997E-02 rms(broyden)= 0.34994E-02 rms(prec ) = 0.37556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 19.5051 8.7413 2.1313 2.1313 2.4186 2.4186 1.8973 1.5578 1.5578 1.0927 1.0927 0.9215 0.9215 0.6995 0.6995 0.7338 0.7338 0.6004 0.5303 0.5303 0.3807 0.3807 0.3417 0.3417 0.3663 0.1715 0.1715 0.1635 0.1659 0.1726 0.1933 0.3232 0.2091 0.3107 0.3001 0.2818 0.2738 0.2303 0.2501 0.2344 0.2421 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.30025536 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400893.26566008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58573809 PAW double counting = 61778.66826692 -60157.42191996 entropy T*S EENTRO = 0.00124209 eigenvalues EBANDS = -2496.14490738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64355442 eV energy without entropy = -417.64479651 energy(sigma->0) = -417.64396845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7362 total energy-change (2. order) :-0.1974262E-02 (-0.2486412E-05) number of electron 674.0000008 magnetization -0.0219951 augmentation part 200.1961576 magnetization -0.0099634 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.214109 electrons x Angstroem Tr[quadrupol] -14416.541696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction -19.128491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30266E-02 rms(broyden)= 0.30263E-02 rms(prec ) = 0.32939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 19.6347 9.4093 2.6496 2.2230 2.2230 2.4250 1.8473 1.6111 1.4127 1.4127 1.0849 1.0849 0.8965 0.6822 0.6822 0.7389 0.7389 0.5780 0.5780 0.5175 0.4831 0.4831 0.1247 0.3951 0.3665 0.3665 0.3512 0.1640 0.1658 0.1702 0.1724 0.1907 0.2050 0.3158 0.3068 0.2936 0.2792 0.2735 0.2315 0.2349 0.2422 0.2472 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.52239314 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400894.80658954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58699234 PAW double counting = 61778.67223688 -60157.42631352 entropy T*S EENTRO = 0.00125532 eigenvalues EBANDS = -2492.82893384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64552868 eV energy without entropy = -417.64678400 energy(sigma->0) = -417.64594712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7262 total energy-change (2. order) :-0.1387216E-02 (-0.2281234E-05) number of electron 674.0000008 magnetization 0.0047387 augmentation part 200.1954143 magnetization 0.0122674 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.218769 electrons x Angstroem Tr[quadrupol] -14416.672640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -17.586683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19354E-02 rms(broyden)= 0.19350E-02 rms(prec ) = 0.22032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 20.0360 10.5910 3.0664 2.2221 2.2221 2.3620 1.9863 1.9863 1.3604 1.3604 1.0914 1.0914 0.9003 0.6979 0.6979 0.7853 0.7853 0.7116 0.6112 0.5269 0.5269 0.1135 0.4337 0.4075 0.3727 0.3665 0.3665 0.1639 0.1658 0.1702 0.1724 0.1910 0.2038 0.3200 0.3175 0.3060 0.2926 0.2778 0.2736 0.2316 0.2350 0.2422 0.2475 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.06414203 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400896.01061157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58852814 PAW double counting = 61778.64327242 -60157.39513296 entropy T*S EENTRO = 0.00125109 eigenvalues EBANDS = -2493.17179559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64691590 eV energy without entropy = -417.64816699 energy(sigma->0) = -417.64733293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7004 total energy-change (2. order) :-0.8661434E-03 (-0.1815536E-05) number of electron 674.0000008 magnetization 0.0046301 augmentation part 200.1946698 magnetization 0.0058525 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.221812 electrons x Angstroem Tr[quadrupol] -14416.792396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -15.845902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77278E-03 rms(broyden)= 0.77196E-03 rms(prec ) = 0.89529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 11.9497 9.2042 3.0133 2.4800 1.9777 1.9777 1.3161 1.3161 1.3342 1.3342 1.1695 0.9590 0.8564 0.7351 0.7351 0.6667 0.5455 0.5455 0.5240 0.5240 0.1114 0.4017 0.4017 0.3761 0.3572 0.1638 0.1657 0.1701 0.1724 0.1947 0.3175 0.3090 0.2932 0.2990 0.2731 0.2314 0.2348 0.2478 0.2432 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.80488446 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400896.82958354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59018884 PAW double counting = 61778.67096143 -60157.41977209 entropy T*S EENTRO = 0.00124032 eigenvalues EBANDS = -2494.09913200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64778204 eV energy without entropy = -417.64902236 energy(sigma->0) = -417.64819548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6240 total energy-change (2. order) :-0.3491982E-03 (-0.4951429E-06) number of electron 674.0000008 magnetization -0.0017181 augmentation part 200.1946402 magnetization -0.0011184 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.222564 electrons x Angstroem Tr[quadrupol] -14416.831595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction -15.235522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81530E-03 rms(broyden)= 0.81471E-03 rms(prec ) = 0.10867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 12.2165 9.1392 3.2582 2.5309 1.9257 1.9257 1.6579 1.3151 1.3151 1.2462 1.2462 0.9713 0.8473 0.6879 0.6879 0.7248 0.6112 0.6112 0.5248 0.5248 0.1123 0.4163 0.3972 0.3645 0.3645 0.3584 0.1638 0.1657 0.1702 0.1724 0.1947 0.3165 0.3079 0.2920 0.2920 0.2729 0.2316 0.2347 0.2430 0.2451 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.41525462 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400897.00110021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59011847 PAW double counting = 61778.57386114 -60157.32121675 entropy T*S EENTRO = 0.00124230 eigenvalues EBANDS = -2494.53972134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64813124 eV energy without entropy = -417.64937354 energy(sigma->0) = -417.64854534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5353 total energy-change (2. order) :-0.3879444E-03 (-0.3298819E-06) number of electron 674.0000008 magnetization -0.0026561 augmentation part 200.1948170 magnetization -0.0010926 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.223555 electrons x Angstroem Tr[quadrupol] -14416.877740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001462 eV added-field ion interaction -14.636409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45512E-03 rms(broyden)= 0.45409E-03 rms(prec ) = 0.53117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 12.3317 9.1656 3.3776 2.6027 1.9673 1.9178 1.6676 1.3451 1.3451 1.3841 1.3841 0.9533 0.8708 0.8708 0.6747 0.6747 0.6544 0.5496 0.5496 0.5232 0.5121 0.1107 0.3978 0.3978 0.3775 0.3578 0.1638 0.1657 0.1702 0.1724 0.1945 0.3264 0.3158 0.3067 0.2934 0.2832 0.2726 0.2320 0.2348 0.2476 0.2427 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.01435476 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400897.31520550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59009899 PAW double counting = 61778.50129166 -60157.24892868 entropy T*S EENTRO = 0.00124721 eigenvalues EBANDS = -2494.82480817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64851918 eV energy without entropy = -417.64976639 energy(sigma->0) = -417.64893492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4265 total energy-change (2. order) :-0.2297680E-03 (-0.1737445E-06) number of electron 674.0000008 magnetization -0.0030198 augmentation part 200.1948865 magnetization -0.0015583 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.224177 electrons x Angstroem Tr[quadrupol] -14416.885631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -14.677111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41467E-03 rms(broyden)= 0.41357E-03 rms(prec ) = 0.46404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 12.6018 9.1658 3.4624 2.5169 2.0405 2.0405 1.8224 1.3434 1.3434 1.4428 1.4428 0.9526 0.9526 0.8711 0.7072 0.7072 0.6936 0.5817 0.5817 0.5188 0.5188 0.1072 0.4185 0.4099 0.3797 0.1639 0.1657 0.1702 0.1724 0.1944 0.3631 0.3357 0.3357 0.3162 0.3069 0.2928 0.2848 0.2726 0.2305 0.2346 0.2409 0.2478 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.97364466 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400897.52194537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59022260 PAW double counting = 61778.51164516 -60157.25968016 entropy T*S EENTRO = 0.00124540 eigenvalues EBANDS = -2494.57731178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64874895 eV energy without entropy = -417.64999435 energy(sigma->0) = -417.64916408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3929 total energy-change (2. order) :-0.1250352E-03 (-0.1262423E-06) number of electron 674.0000008 magnetization -0.0025934 augmentation part 200.1949408 magnetization -0.0013732 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.224882 electrons x Angstroem Tr[quadrupol] -14416.859643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001479 eV added-field ion interaction -15.394238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35300E-03 rms(broyden)= 0.35172E-03 rms(prec ) = 0.40087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 12.6502 9.1098 3.6746 2.3125 2.3125 2.2895 1.8342 1.3608 1.3608 1.4004 1.4004 1.3071 0.9192 0.9044 0.6633 0.6633 0.7178 0.6140 0.6140 0.6044 0.5096 0.5096 0.1204 0.4210 0.4026 0.3758 0.3591 0.1639 0.1657 0.1702 0.1723 0.1942 0.3308 0.3177 0.3060 0.2971 0.2906 0.2728 0.2720 0.2305 0.2477 0.2439 0.2347 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.25650812 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400897.72910033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59041848 PAW double counting = 61778.47637480 -60157.22422789 entropy T*S EENTRO = 0.00124663 eigenvalues EBANDS = -2493.65352433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64887399 eV energy without entropy = -417.65012062 energy(sigma->0) = -417.64928953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3878 total energy-change (2. order) :-0.8837527E-04 (-0.1107783E-06) number of electron 674.0000008 magnetization -0.0001886 augmentation part 200.1949389 magnetization 0.0008095 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.225660 electrons x Angstroem Tr[quadrupol] -14416.835766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction -16.120746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23991E-03 rms(broyden)= 0.23802E-03 rms(prec ) = 0.26518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 11.9538 5.3442 4.0080 2.5094 2.3772 1.9284 1.6582 1.5191 1.5191 1.2551 1.1299 0.9305 0.8155 0.8155 0.6617 0.6617 0.6905 0.5649 0.5649 0.0821 0.4966 0.1730 0.1730 0.1639 0.1658 0.4187 0.3948 0.3803 0.3588 0.3285 0.3151 0.3115 0.2262 0.2353 0.2396 0.2482 0.2944 0.2680 0.2799 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52998975 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400897.99610389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59077679 PAW double counting = 61778.44905686 -60157.19672855 entropy T*S EENTRO = 0.00124946 eigenvalues EBANDS = -2492.66063332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64896236 eV energy without entropy = -417.65021182 energy(sigma->0) = -417.64937885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3418 total energy-change (2. order) :-0.6365709E-04 (-0.7126941E-07) number of electron 674.0000008 magnetization -0.0015166 augmentation part 200.1948692 magnetization -0.0011568 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.226170 electrons x Angstroem Tr[quadrupol] -14416.843266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001496 eV added-field ion interaction -16.157232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15002E-03 rms(broyden)= 0.14700E-03 rms(prec ) = 0.16908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 11.9691 4.9563 4.9563 2.7804 2.3506 1.8242 1.8242 1.5305 1.5305 1.3527 1.1296 0.9891 0.8199 0.8199 0.6645 0.6645 0.7340 0.5905 0.5762 0.0841 0.5316 0.4730 0.1728 0.1728 0.1639 0.1659 0.3926 0.3792 0.3792 0.3582 0.3243 0.3148 0.3100 0.2263 0.2353 0.2396 0.2482 0.2918 0.2669 0.2786 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49349705 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400898.21048817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59116387 PAW double counting = 61778.48055476 -60157.22818536 entropy T*S EENTRO = 0.00124869 eigenvalues EBANDS = -2492.41024739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64902602 eV energy without entropy = -417.65027471 energy(sigma->0) = -417.64944225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2990 total energy-change (2. order) :-0.4593696E-04 (-0.3751927E-07) number of electron 674.0000008 magnetization 0.0000985 augmentation part 200.1948645 magnetization 0.0006852 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.226458 electrons x Angstroem Tr[quadrupol] -14416.811782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction -16.853477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20026E-03 rms(broyden)= 0.19800E-03 rms(prec ) = 0.24864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 11.9574 6.1774 4.7149 2.8396 2.3450 1.8850 1.8850 1.5500 1.5500 1.4341 1.1293 1.0074 0.6809 0.6809 0.8197 0.8197 0.8533 0.6533 0.5677 0.5677 0.0783 0.4884 0.1725 0.1725 0.1639 0.1659 0.4165 0.3925 0.3817 0.3588 0.3341 0.3341 0.3143 0.3117 0.2265 0.2352 0.2395 0.2482 0.2666 0.2916 0.2773 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.79724795 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400898.28221809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59116382 PAW double counting = 61778.46725883 -60157.21494569 entropy T*S EENTRO = 0.00124749 eigenvalues EBANDS = -2491.64225680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64907195 eV energy without entropy = -417.65031944 energy(sigma->0) = -417.64948778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.1903039E-04 (-0.4780358E-07) number of electron 674.0000008 magnetization 0.0001553 augmentation part 200.1948134 magnetization 0.0003518 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.225792 electrons x Angstroem Tr[quadrupol] -14417.260717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001491 eV added-field ion interaction -8.046072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72322E-03 rms(broyden)= 0.72255E-03 rms(prec ) = 0.10590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 11.9747 6.3933 4.7397 2.8564 2.3501 1.9179 1.9179 1.6963 1.6963 1.3917 1.2313 1.0053 0.7066 0.7066 0.8888 0.8382 0.8382 0.6974 0.0315 0.6020 0.6020 0.5703 0.4728 0.4276 0.1727 0.1727 0.1637 0.1659 0.3894 0.3759 0.3586 0.3367 0.3263 0.3144 0.3115 0.2265 0.2350 0.2394 0.2476 0.2660 0.2927 0.2755 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60466211 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400898.39514517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59141488 PAW double counting = 61778.48195927 -60157.22970408 entropy T*S EENTRO = 0.00125177 eigenvalues EBANDS = -2500.33696030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64909099 eV energy without entropy = -417.65034275 energy(sigma->0) = -417.64950824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2325 total energy-change (2. order) :-0.7367249E-05 (-0.2850088E-08) number of electron 674.0000008 magnetization 0.0001553 augmentation part 200.1948134 magnetization 0.0003518 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.225625 electrons x Angstroem Tr[quadrupol] -14417.465409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction -4.001028 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64970819 Ewald energy TEWEN = 350957.68279723 -Hartree energ DENC = -400898.37896180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59135089 PAW double counting = 61778.46680812 -60157.21452101 entropy T*S EENTRO = 0.00125156 eigenvalues EBANDS = -2504.39816484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64909835 eV energy without entropy = -417.65034991 energy(sigma->0) = -417.64951554 -------------------------------------------------------------------------------------------------------- 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 -73.7871 2 -73.7849 3 -73.7917 4 -73.7781 5 -73.7861 6 -73.7638 7 -73.7831 8 -73.7817 9 -73.7727 10 -73.7807 11 -73.7830 12 -73.7855 13 -73.7701 14 -73.7799 15 -73.7813 16 -73.7657 17 -74.3066 18 -74.2993 19 -74.3098 20 -74.2989 21 -74.3018 22 -74.3019 23 -74.2971 24 -74.2821 25 -74.3053 26 -74.3104 27 -74.2973 28 -74.2892 29 -74.3155 30 -74.3105 31 -74.2794 32 -74.3135 33 -74.3167 34 -74.2902 35 -74.3318 36 -74.3072 37 -74.2966 38 -74.3062 39 -74.3026 40 -74.3038 41 -74.3024 42 -74.3187 43 -74.3112 44 -74.2989 45 -74.2956 46 -74.3059 47 -74.3086 48 -74.2959 49 -73.9216 50 -73.7647 51 -73.9917 52 -73.7781 53 -73.7903 54 -73.8065 55 -73.7921 56 -73.8162 57 -73.7749 58 -73.7879 59 -73.8018 60 -73.8028 61 -73.8212 62 -73.7778 63 -73.8248 64 -73.8169 65 -41.1604 66 -40.8638 67 -39.7713 68 -40.3129 69 -77.7085 70 -76.7564 71 -76.6127 72 -76.6309 73 -94.9811 E-fermi : -0.1353 XC(G=0): -5.1584 alpha+bet : -5.3897 Fermi energy: -0.1353216740 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5707 1.00000 2 -22.2437 1.00000 3 -21.1532 1.00000 4 -21.0045 1.00000 5 -10.6795 1.00000 6 -9.8078 1.00000 7 -9.7369 1.00000 8 -9.2916 1.00000 9 -8.3787 1.00000 10 -7.9100 1.00000 11 -7.9011 1.00000 12 -7.8983 1.00000 13 -7.8956 1.00000 14 -7.8940 1.00000 15 -7.8891 1.00000 16 -7.4409 1.00000 17 -7.2623 1.00000 18 -7.2103 1.00000 19 -6.9803 1.00000 20 -6.9699 1.00000 21 -6.9644 1.00000 22 -6.8795 1.00000 23 -6.8303 1.00000 24 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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) -37.66084 E6 (eV) : -19.9064 E8 (eV) : -17.7545 % 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 386630.60601385814.16848************ -274.73886 129.63916 179.40955 Hartree396852.01873396198.45632************ -144.42605 106.53034 185.53509 E(xc) -2990.44962 -2991.15028 -3010.43143 -0.50655 0.10030 -0.11003 Local ************************801446.54601 396.63791 -230.52137 -365.23464 n-local 307.38275 307.80931 242.43007 -0.48245 -0.57931 -0.79024 augment 3335.72551 3336.71671 3451.71618 0.89486 -0.83064 -0.07098 Kinetic 9847.66856 9853.64824 10182.70497 21.70813 -4.58932 1.30362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62886 -39.56114 -26.61216 0.00931 -0.01005 -0.03666 ------------------------------------------------------------------------------------- Total -65.82093 -66.30510 0.34791 -0.90369 -0.26089 0.00572 in kB -34.09899 -34.34982 0.18024 -0.46817 -0.13515 0.00296 external pressure = -22.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.580E+01 -.225E+01 -.110E-03 0.126E-03 -.761E-02 ----------------------------------------------------------------------------------------------- -.303E+02 0.141E+02 -.217E+01 -.398E-12 -.171E-12 -.932E-11 0.303E+02 -.141E+02 0.411E+00 -.128E-02 -.197E-06 0.177E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05189 6.38767 29.05066 -0.002234 -0.000315 0.007051 9.66707 8.78573 29.04886 -0.001248 0.000799 0.000543 8.28218 6.38764 29.05182 0.001812 0.003750 0.010101 6.89542 8.78761 29.04644 -0.000509 0.000010 0.001148 12.43886 3.98513 0.00114 0.003486 0.000751 0.018709 11.05247 1.58602 29.04837 0.001686 0.004698 0.015992 9.66741 3.98556 29.04751 0.001399 0.000710 0.006700 2.73729 1.58692 0.00060 0.005009 0.005809 0.021636 15.21027 8.78848 29.04925 -0.001284 0.000681 -0.000574 13.82371 6.38754 29.05219 -0.004172 -0.003631 0.010365 12.43867 8.78704 29.04814 0.000105 -0.000280 0.003484 5.50999 6.38750 0.00060 0.000919 0.001583 0.006886 8.28253 1.58489 29.04872 0.001021 0.001397 0.011512 6.89601 3.98592 0.00030 -0.002750 0.000195 0.001649 5.50960 1.58492 0.00042 -0.007289 -0.000550 0.015787 4.12302 3.98596 29.05075 -0.004623 -0.001479 0.021283 12.43852 7.18330 2.29471 -0.001286 0.000095 -0.035653 11.05484 4.78497 2.29328 -0.003952 -0.000985 -0.028497 9.66750 7.18492 2.29976 0.004159 -0.001609 -0.035275 13.82900 4.78200 2.30487 -0.005915 -0.001615 -0.028576 11.05152 9.58565 2.29428 0.003900 -0.002436 -0.033791 4.12403 2.38959 2.30605 0.007943 -0.005812 -0.007922 8.28353 9.58745 2.29130 0.003443 -0.003322 -0.032308 12.44992 2.39017 2.30520 -0.001324 -0.006700 -0.028011 8.28112 4.78563 2.29388 0.009310 -0.010014 -0.045733 6.89661 7.18509 2.29547 0.004904 0.001622 -0.046429 5.50704 4.78320 2.30004 0.010334 -0.000368 -0.057803 15.21044 7.18031 2.29381 -0.005001 0.013280 -0.053744 9.66934 2.38454 2.29505 0.002422 0.004467 -0.028433 13.82499 9.58706 2.29440 -0.003458 0.002612 -0.036762 6.88955 2.38735 2.29600 0.009888 -0.011980 -0.042548 16.59842 9.58761 2.29218 0.006062 0.014385 -0.046597 5.50306 3.18262 4.56238 -0.013830 0.006806 -0.002628 4.12630 5.58133 4.55808 0.004452 -0.006725 0.001805 2.75648 3.18811 4.58824 -0.002859 0.006845 0.022066 12.43705 5.57911 4.55133 -0.005146 0.001813 -0.008805 6.89962 0.78193 4.54917 -0.007509 0.002036 -0.008820 11.05621 7.98147 4.54956 0.002919 0.000490 -0.012575 4.12403 0.77626 4.55180 -0.004304 -0.003935 0.001206 13.82836 7.98467 4.54361 0.000621 0.010732 -0.025465 9.66746 5.57673 4.55423 0.004250 -0.004354 -0.012221 8.28546 3.17467 4.54149 0.010567 -0.011418 -0.039832 6.90128 5.58372 4.54674 0.014615 0.025598 -0.058999 11.05760 3.17763 4.54766 0.016011 -0.004731 -0.009028 8.28020 7.98159 4.55027 0.000544 0.009698 -0.017672 1.35271 0.78252 4.54725 0.015556 0.013816 -0.002499 5.50810 7.98767 4.54028 -0.000186 0.030979 -0.049950 9.66947 0.78103 4.55348 0.010435 0.007832 -0.018131 6.91420 3.96838 6.79200 -0.019913 0.007342 -0.024421 5.51516 1.55660 6.84150 -0.022188 -0.003223 0.034371 4.12168 3.98913 6.89867 -0.054644 0.018317 0.111766 8.28782 1.56848 6.85608 0.003859 -0.014381 0.025245 5.52667 6.40340 6.81829 -0.025834 0.029666 -0.006092 15.21232 8.77859 6.84709 0.001320 0.017890 0.028238 13.81261 6.39134 6.82946 -0.001977 0.024359 0.034194 12.44121 8.77433 6.84436 -0.005268 0.006028 0.034582 2.73455 1.55791 6.84586 0.009970 0.020631 0.059764 12.42453 3.97474 6.84610 0.002668 0.010072 0.053871 11.05374 1.57236 6.84704 0.007250 0.005815 0.037308 9.67631 3.97380 6.85070 0.016001 0.005752 0.022318 9.66847 8.76839 6.84529 0.001960 0.016023 0.037732 8.29175 6.37710 6.86430 0.034213 0.037044 -0.011662 6.89944 8.77408 6.84389 0.009273 0.024841 0.029563 11.04991 6.37433 6.84767 0.006296 0.011724 0.037580 7.59911 3.54009 9.42757 -0.036304 -0.090434 -0.274282 7.56502 5.07247 9.18337 -0.153465 0.012588 -0.033206 5.35456 4.37448 9.36155 -0.224319 0.025577 -0.157343 4.15888 5.39509 9.31664 -0.063900 -0.092985 -0.110720 6.98731 4.30618 9.42976 0.523800 -0.240111 -0.091545 4.37195 4.44545 9.20169 -0.204858 -0.167747 0.104639 8.68446 4.32287 11.59913 0.144804 -0.325249 0.284860 6.56275 5.51699 11.93721 -0.398257 0.174675 0.361067 7.26850 4.25729 11.91738 0.370621 0.394555 0.089534 ----------------------------------------------------------------------------------- total drift: 0.000294 0.000443 0.009561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3099375531 eV energy without entropy= -455.3111891135 energy(sigma->0) = -455.31035474 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.375 0.213 7.204 7.792 7 0.375 0.213 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 0.213 7.203 7.791 11 0.375 0.213 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 0.375 0.213 7.203 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.836 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 7.837 28 0.365 0.273 7.199 7.838 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 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.365 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.198 7.836 42 0.367 0.276 7.197 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.810 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.181 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.201 7.794 55 0.377 0.216 7.210 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.217 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.158 0.626 0.353 2.137 66 1.138 0.618 0.343 2.100 67 1.149 0.720 0.345 2.214 68 1.168 0.621 0.348 2.137 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.521 0.699 0.111 1.330 -------------------------------------------------- tot 29.43 21.46 462.34 513.22 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): 4739.390 User time (sec): 4512.543 System time (sec): 226.846 Elapsed time (sec): 4742.938 Maximum memory used (kb): 216328. Average memory used (kb): N/A Minor page faults: 207366 Major page faults: 6 Voluntary context switches: 3649