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 23:49:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 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 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 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 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 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 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 44 2.77 29 2.77 24 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- 38 2.76 45 2.76 17 2.77 26 2.77 41 2.77 21 2.77 25 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.77 23 2.77 37 2.77 38 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 31 2.77 39 2.77 23 2.77 21 2.78 35 2.78 16 2.81 15 2.81 8 2.81 23 0.248 0.999 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 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 29 2.77 31 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 19 2.77 25 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 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 33 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 20 2.77 27 2.77 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 18 2.77 30 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 21 2.77 32 2.77 17 2.78 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 30 2.78 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78 28 2.78 6 2.80 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 39 2.77 27 2.77 31 2.78 37 2.78 43 2.78 42 2.78 50 2.80 51 2.84 34 0.082 0.581 0.157- 35 2.76 20 2.76 33 2.77 27 2.77 40 2.77 28 2.77 43 2.78 47 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 58 2.78 22 2.78 57 2.78 46 2.78 44 2.79 20 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 44 2.77 41 2.77 17 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 2.76 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.81 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 2.81 39 0.332 0.081 0.157- 22 2.77 21 2.77 45 2.77 23 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 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 36 2.77 25 2.77 18 2.77 19 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 42 2.78 53 2.78 33 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.76 29 2.76 46 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.76 39 2.77 47 2.77 46 2.77 23 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.082 0.157- 24 2.76 44 2.76 32 2.77 23 2.77 47 2.77 39 2.77 48 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 40 2.77 44 2.77 30 2.77 32 2.77 46 2.77 29 2.77 37 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 65 2.74 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 37 2.79 39 2.79 33 2.80 51 2.81 51 0.164 0.416 0.238- 67 2.76 55 2.78 58 2.78 68 2.78 53 2.80 49 2.80 57 2.80 35 2.80 50 2.81 34 2.83 33 2.84 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 2.81 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 2.80 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 2.81 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 0.165 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 2.80 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 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 60 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 49 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 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.80 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 46 2.80 47 2.81 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.502 0.369 0.324- 69 0.96 66 1.54 67 2.41 49 2.74 66 0.418 0.528 0.316- 69 0.97 65 1.54 67 2.33 49 2.71 62 2.76 67 0.254 0.456 0.322- 70 0.99 68 1.57 66 2.33 65 2.41 51 2.76 68 0.094 0.562 0.320- 70 0.98 67 1.57 51 2.78 69 0.408 0.448 0.323- 65 0.96 66 0.97 70 0.162 0.462 0.317- 68 0.98 67 0.99 71 0.560 0.449 0.400- 72 0.304 0.575 0.411- 73 0.434 0.445 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664151520 0.665267680 0.999915790 0.414387640 0.915011020 0.999836010 0.414356300 0.665288860 0.999965080 0.164292640 0.915217530 0.999749420 0.914412320 0.415031020 0.000046870 0.914268200 0.165198880 0.999849850 0.664399310 0.415079150 0.999799100 0.164223460 0.165310740 0.000030630 0.914212860 0.915313510 0.999852120 0.914170500 0.665230720 0.999980670 0.664310930 0.915153120 0.999817250 0.164326090 0.665256200 0.000005890 0.664499720 0.165054810 0.999853970 0.414385850 0.415119770 0.999985050 0.414349590 0.165044790 0.000013710 0.164259960 0.415112700 0.999946970 0.747819180 0.748100820 0.078931490 0.747908710 0.498314990 0.078891850 0.497825430 0.748270000 0.079119260 0.998281240 0.497987100 0.079312520 0.497632350 0.998307790 0.078919090 0.247559340 0.248843650 0.079399590 0.247882450 0.998509060 0.078809710 0.998513300 0.248911040 0.079333910 0.497763760 0.498336490 0.078884830 0.247895470 0.748300330 0.078944290 0.247664290 0.498130350 0.079077670 0.997937970 0.747853290 0.078859340 0.747946510 0.248359630 0.078961950 0.747664480 0.998486240 0.078919750 0.497109610 0.248567560 0.078963850 0.997823420 0.998616620 0.078820290 0.330523500 0.331484100 0.157078390 0.081516350 0.581292360 0.156912430 0.082584450 0.332074680 0.158059720 0.831177560 0.581040430 0.156687400 0.581529500 0.081433810 0.156621890 0.581580040 0.831264860 0.156617320 0.331512830 0.080798970 0.156729470 0.831394830 0.831679440 0.156383400 0.581563960 0.580767870 0.156789100 0.582055670 0.330543400 0.156288580 0.331711330 0.581670430 0.156417260 0.831960310 0.330902070 0.156561220 0.331141540 0.831321130 0.156634150 0.081279980 0.081567230 0.156563260 0.080717470 0.832122170 0.156207660 0.831481000 0.081375760 0.156741830 0.416767160 0.413322440 0.233647240 0.416215840 0.162124330 0.235575030 0.163571560 0.415789000 0.237705260 0.665908470 0.163235640 0.236046590 0.164778050 0.667159910 0.234616770 0.914891880 0.914372000 0.235751490 0.912909200 0.665806360 0.235118080 0.665149730 0.913884010 0.235658300 0.165488650 0.162387080 0.235777990 0.913637560 0.414013840 0.235767700 0.915108640 0.163779870 0.235755240 0.665885470 0.413904940 0.235852140 0.415370110 0.913296890 0.235694040 0.415844380 0.664387230 0.236287590 0.165350350 0.913938420 0.235636390 0.664663010 0.663927780 0.235775770 0.501793590 0.368729760 0.323677390 0.418070750 0.527556160 0.315998120 0.254026370 0.455827540 0.321795670 0.093886020 0.562048970 0.320393180 0.408396630 0.447516610 0.323436780 0.162256590 0.462210090 0.317164920 0.559719930 0.449070900 0.400158700 0.304081410 0.574845080 0.411334030 0.434428090 0.445260360 0.411066090 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) 0.66415152 0.66526768 0.99991579 0.41438764 0.91501102 0.99983601 0.41435630 0.66528886 0.99996508 0.16429264 0.91521753 0.99974942 0.91441232 0.41503102 0.00004687 0.91426820 0.16519888 0.99984985 0.66439931 0.41507915 0.99979910 0.16422346 0.16531074 0.00003063 0.91421286 0.91531351 0.99985212 0.91417050 0.66523072 0.99998067 0.66431093 0.91515312 0.99981725 0.16432609 0.66525620 0.00000589 0.66449972 0.16505481 0.99985397 0.41438585 0.41511977 0.99998505 0.41434959 0.16504479 0.00001371 0.16425996 0.41511270 0.99994697 0.74781918 0.74810082 0.07893149 0.74790871 0.49831499 0.07889185 0.49782543 0.74827000 0.07911926 0.99828124 0.49798710 0.07931252 0.49763235 0.99830779 0.07891909 0.24755934 0.24884365 0.07939959 0.24788245 0.99850906 0.07880971 0.99851330 0.24891104 0.07933391 0.49776376 0.49833649 0.07888483 0.24789547 0.74830033 0.07894429 0.24766429 0.49813035 0.07907767 0.99793797 0.74785329 0.07885934 0.74794651 0.24835963 0.07896195 0.74766448 0.99848624 0.07891975 0.49710961 0.24856756 0.07896385 0.99782342 0.99861662 0.07882029 0.33052350 0.33148410 0.15707839 0.08151635 0.58129236 0.15691243 0.08258445 0.33207468 0.15805972 0.83117756 0.58104043 0.15668740 0.58152950 0.08143381 0.15662189 0.58158004 0.83126486 0.15661732 0.33151283 0.08079897 0.15672947 0.83139483 0.83167944 0.15638340 0.58156396 0.58076787 0.15678910 0.58205567 0.33054340 0.15628858 0.33171133 0.58167043 0.15641726 0.83196031 0.33090207 0.15656122 0.33114154 0.83132113 0.15663415 0.08127998 0.08156723 0.15656326 0.08071747 0.83212217 0.15620766 0.83148100 0.08137576 0.15674183 0.41676716 0.41332244 0.23364724 0.41621584 0.16212433 0.23557503 0.16357156 0.41578900 0.23770526 0.66590847 0.16323564 0.23604659 0.16477805 0.66715991 0.23461677 0.91489188 0.91437200 0.23575149 0.91290920 0.66580636 0.23511808 0.66514973 0.91388401 0.23565830 0.16548865 0.16238708 0.23577799 0.91363756 0.41401384 0.23576770 0.91510864 0.16377987 0.23575524 0.66588547 0.41390494 0.23585214 0.41537011 0.91329689 0.23569404 0.41584438 0.66438723 0.23628759 0.16535035 0.91393842 0.23563639 0.66466301 0.66392778 0.23577577 0.50179359 0.36872976 0.32367739 0.41807075 0.52755616 0.31599812 0.25402637 0.45582754 0.32179567 0.09388602 0.56204897 0.32039318 0.40839663 0.44751661 0.32343678 0.16225659 0.46221009 0.31716492 0.55971993 0.44907090 0.40015870 0.30408141 0.57484508 0.41133403 0.43442809 0.44526036 0.41106609 position of ions in cartesian coordinates (Angst): 11.05125917 6.38759211 29.04996423 9.66659174 8.78551198 29.04764643 8.28192204 6.38779547 29.05139622 6.89495835 8.78749479 29.04513078 12.43870120 3.98493561 0.00136169 11.05217146 1.58616313 29.04804851 9.66709886 3.98539773 29.04657410 2.73712079 1.58723715 0.00088988 15.20978063 8.78841635 29.04811446 13.82298962 6.38723724 29.05184915 12.43825390 8.78687636 29.04710140 5.50968115 6.38748189 0.00017112 8.28221474 1.58477983 29.04816821 6.89544990 3.98578775 29.05197640 5.50876981 1.58468362 0.00039831 4.12229006 3.98571987 29.05087008 12.43805546 7.18291755 2.29315007 11.05437289 4.78458971 2.29199843 9.66733769 7.18454194 2.29860524 13.82841036 4.78144147 2.30421991 11.05126894 9.58528898 2.29278982 4.12411781 2.38928146 2.30674950 8.28343259 9.58722148 2.28961206 12.45024258 2.38992851 2.30484134 8.28116012 4.78479615 2.29179448 6.89655744 7.18483316 2.29352194 5.50718967 4.78281689 2.29739695 15.20972522 7.18054088 2.29105394 9.66917701 2.38463413 2.29403500 13.82433930 9.58700238 2.29280899 6.88932612 2.38663057 2.29409020 16.59854912 9.58825423 2.28991944 5.50204631 3.18275678 4.56350590 4.12612855 5.58129999 4.55868437 2.75644479 3.18842726 4.59201591 12.43615059 5.57888107 4.55214670 6.89878343 0.78188972 4.55024348 11.05599447 7.98142014 4.55011071 4.12335450 0.77579428 4.55336894 13.82796418 7.98540075 4.54331477 9.66719873 5.57626408 4.55510133 8.28554351 3.17372462 4.54056002 6.90211100 5.58493004 4.54429848 11.05819944 3.17716840 4.54848087 8.27971989 7.98196042 4.55059966 1.35330682 0.78317076 4.54854013 5.50773388 7.98965164 4.53820910 9.66964883 0.78133235 4.55372802 6.91188783 3.96853062 6.78801558 5.51327132 1.55664272 6.84402253 4.11840688 3.99221338 6.90591085 8.28774894 1.56731300 6.85772248 5.52524511 6.40576043 6.81618277 15.21208964 8.77937641 6.84914912 13.81219675 6.39276427 6.83074703 12.44051834 8.77469095 6.84644172 2.73494066 1.55916552 6.84991901 12.42447283 3.97516912 6.84962006 11.05362312 1.57253845 6.84925806 9.67706659 3.97412351 6.85207324 9.66798209 8.76905370 6.84748006 8.29342210 6.37913844 6.86472412 6.89959440 8.77521337 6.84580519 11.04950234 6.37472701 6.84985451 7.60737005 3.54037236 9.40360848 7.55958948 5.06534988 9.18050717 5.34322191 4.37664490 9.34893998 4.15659508 5.39653387 9.30819426 7.00863827 4.29684720 9.39661818 4.36116091 4.43792719 9.21440552 8.69496064 4.31177077 11.62557491 6.55794486 5.51939619 11.95024519 7.28473904 4.27518373 11.94246088 -------------------------------------------------------------------------------------------------------- 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 4702 (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) : 0.4220892E+04 (-0.2538371E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.733551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010582 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164346 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401258.75089880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64315626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00247942 eigenvalues EBANDS = 2462.32419834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.89175121 eV energy without entropy = 4220.89423063 energy(sigma->0) = 4220.89257769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4325099E+04 (-0.3930620E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.733551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010582 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164346 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401258.75089880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64315626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00294110 eigenvalues EBANDS = -1862.77404542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.20695423 eV energy without entropy = -104.20401313 energy(sigma->0) = -104.20597386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3229625E+03 (-0.3016354E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.733551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010582 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164346 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401258.75089880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64315626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01178922 eigenvalues EBANDS = -2185.75125725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.16943573 eV energy without entropy = -427.18122495 energy(sigma->0) = -427.17336547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8540393E+01 (-0.8442895E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.733551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010582 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164346 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401258.75089880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64315626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01311712 eigenvalues EBANDS = -2194.29297814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.70982873 eV energy without entropy = -435.72294584 energy(sigma->0) = -435.71420110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2727967E+00 (-0.2721364E+00) number of electron 674.0000008 magnetization 69.8778154 augmentation part 188.3914400 magnetization 53.6182359 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.733551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99857E+01 rms(broyden)= 0.99853E+01 rms(prec ) = 0.10060E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164346 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401258.75089880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64315626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01314439 eigenvalues EBANDS = -2194.56580209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.98262540 eV energy without entropy = -435.99576979 energy(sigma->0) = -435.98700687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) : 0.4850766E+02 (-0.1103661E+02) number of electron 674.0000009 magnetization 66.9798589 augmentation part 199.2849912 magnetization 49.9151881 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.708290 electrons x Angstroem Tr[quadrupol] -14401.140326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014677 eV added-field ion interaction 33.682322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71172E+01 rms(broyden)= 0.71167E+01 rms(prec ) = 0.75454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 0.9399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.31987128 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400412.79278398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30933412 PAW double counting = 52104.94680607 -50396.82902556 entropy T*S EENTRO = 0.01342381 eigenvalues EBANDS = -2940.62680201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.47496859 eV energy without entropy = -387.48839240 energy(sigma->0) = -387.47944319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11052 total energy-change (2. order) :-0.3467296E+03 (-0.3666780E+02) number of electron 674.0000008 magnetization 65.3184628 augmentation part 183.1389789 magnetization 48.5434177 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.779653 electrons x Angstroem Tr[quadrupol] -14414.080028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.977252 eV added-field ion interaction -223.115197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13970E+02 rms(broyden)= 0.13970E+02 rms(prec ) = 0.18495E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 1.1145 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1129.55977571 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401266.58765769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.48809360 PAW double counting = 56334.15944760 -54661.73659946 entropy T*S EENTRO = -0.00839564 eigenvalues EBANDS = -2131.26340291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -734.20453110 eV energy without entropy = -734.19613546 energy(sigma->0) = -734.20173255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.2319710E+03 (-0.1136654E+02) number of electron 674.0000008 magnetization 62.6419682 augmentation part 196.6737392 magnetization 50.4663514 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.970873 electrons x Angstroem Tr[quadrupol] -14416.925389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.258209 eV added-field ion interaction 114.686301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91057E+01 rms(broyden)= 0.91054E+01 rms(prec ) = 0.10482E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 1.4392 0.3475 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.08031743 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400944.99652092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10765054 PAW double counting = 58382.26763492 -56735.08902418 entropy T*S EENTRO = -0.00386504 eigenvalues EBANDS = -2534.78394383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.23354341 eV energy without entropy = -502.22967837 energy(sigma->0) = -502.23225507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) : 0.9809786E+02 (-0.6814878E+01) number of electron 674.0000009 magnetization 60.4635528 augmentation part 201.5125825 magnetization 47.7716726 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.333094 electrons x Angstroem Tr[quadrupol] -14394.065132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003246 eV added-field ion interaction 14.846291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51990E+01 rms(broyden)= 0.51989E+01 rms(prec ) = 0.65812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.7321 0.5638 0.4186 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49527034 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400318.44610561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.55516815 PAW double counting = 60989.06737266 -59369.67780030 entropy T*S EENTRO = 0.00889071 eigenvalues EBANDS = -2940.32268882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13568518 eV energy without entropy = -404.14457589 energy(sigma->0) = -404.13864875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) : 0.6452746E+01 (-0.4135694E+01) number of electron 674.0000009 magnetization 58.8633343 augmentation part 200.2919423 magnetization 44.4054753 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.780320 electrons x Angstroem Tr[quadrupol] -14411.458640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092726 eV added-field ion interaction -79.350329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46660E+01 rms(broyden)= 0.46654E+01 rms(prec ) = 0.66349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 1.8810 0.6908 0.3736 0.3736 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.20917117 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400807.94342034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.89011358 PAW double counting = 61420.84624552 -59794.21037160 entropy T*S EENTRO = -0.01851857 eigenvalues EBANDS = -2357.64036649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.68293905 eV energy without entropy = -397.66442048 energy(sigma->0) = -397.67676620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) : 0.6123034E+01 (-0.2475830E+01) number of electron 674.0000009 magnetization 56.8718223 augmentation part 199.5424008 magnetization 41.2269663 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.002593 electrons x Angstroem Tr[quadrupol] -14425.482756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.115584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47528E+01 rms(broyden)= 0.47526E+01 rms(prec ) = 0.61829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 2.2090 0.7792 0.4101 0.4101 0.1346 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76780910 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -401066.06965061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99241003 PAW double counting = 61838.08106495 -60212.11203867 entropy T*S EENTRO = 0.00270428 eigenvalues EBANDS = -2175.40641222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.55990546 eV energy without entropy = -391.56260974 energy(sigma->0) = -391.56080689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.1425513E+02 (-0.8133939E+00) number of electron 674.0000009 magnetization 55.9734155 augmentation part 200.4660481 magnetization 40.5481604 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.691271 electrons x Angstroem Tr[quadrupol] -14417.552776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013980 eV added-field ion interaction 30.810526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29971E+01 rms(broyden)= 0.29964E+01 rms(prec ) = 0.37814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.0655 0.6820 0.6820 0.3511 0.3511 0.1323 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.44877132 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400881.75274326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82978177 PAW double counting = 62670.69101187 -61054.79693577 entropy T*S EENTRO = 0.00407147 eigenvalues EBANDS = -2364.91293946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.30477438 eV energy without entropy = -377.30884585 energy(sigma->0) = -377.30613153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.1250040E+01 (-0.2730069E+00) number of electron 674.0000009 magnetization 55.3492583 augmentation part 200.8799954 magnetization 39.3611012 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.727712 electrons x Angstroem Tr[quadrupol] -14413.882170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015493 eV added-field ion interaction 23.749825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25289E+01 rms(broyden)= 0.25289E+01 rms(prec ) = 0.33160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5909 2.0828 0.5194 0.5194 0.4861 0.3947 0.3947 0.1330 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.38655836 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400803.24289740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30637006 PAW double counting = 62324.29993015 -60705.52644179 entropy T*S EENTRO = -0.00089415 eigenvalues EBANDS = -2437.46156696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.05473406 eV energy without entropy = -376.05383991 energy(sigma->0) = -376.05443601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.1442684E+01 (-0.1225377E+00) number of electron 674.0000009 magnetization 54.1094047 augmentation part 200.9611678 magnetization 38.4998180 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.677613 electrons x Angstroem Tr[quadrupol] -14411.315355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013433 eV added-field ion interaction 18.071303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17331E+01 rms(broyden)= 0.17331E+01 rms(prec ) = 0.21408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6021 2.1266 0.6657 0.6657 0.6504 0.3820 0.3820 0.1327 0.2068 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.71009559 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400757.76393427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57426666 PAW double counting = 62337.82464385 -60719.13357461 entropy T*S EENTRO = -0.01167698 eigenvalues EBANDS = -2473.99607755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61204963 eV energy without entropy = -374.60037265 energy(sigma->0) = -374.60815730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.1833365E+01 (-0.1067239E+00) number of electron 674.0000009 magnetization 52.3496698 augmentation part 201.0254615 magnetization 36.5009208 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.624412 electrons x Angstroem Tr[quadrupol] -14407.552031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011406 eV added-field ion interaction 14.789486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11540E+01 rms(broyden)= 0.11539E+01 rms(prec ) = 0.12209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6140 2.1094 0.7942 0.7942 0.5898 0.5898 0.3619 0.3619 0.1328 0.2152 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.43030503 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400686.76417600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.77538945 PAW double counting = 62443.22774518 -60825.57419896 entropy T*S EENTRO = -0.00713383 eigenvalues EBANDS = -2539.71755310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.44541454 eV energy without entropy = -376.43828072 energy(sigma->0) = -376.44303660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.5498018E+01 (-0.1061197E+00) number of electron 674.0000009 magnetization 49.9536624 augmentation part 200.9923522 magnetization 34.7286659 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.619391 electrons x Angstroem Tr[quadrupol] -14406.394906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011224 eV added-field ion interaction 14.670559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14149E+01 rms(broyden)= 0.14148E+01 rms(prec ) = 0.17108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 1.9373 0.9751 0.9751 0.7383 0.7383 0.3495 0.3495 0.3688 0.1328 0.2168 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.31156084 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400675.17759998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.69138078 PAW double counting = 62391.80030655 -60773.12518043 entropy T*S EENTRO = -0.01724207 eigenvalues EBANDS = -2554.61086619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94343282 eV energy without entropy = -381.92619075 energy(sigma->0) = -381.93768547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.4162496E+01 (-0.1404525E+00) number of electron 674.0000009 magnetization 47.4267140 augmentation part 200.6752590 magnetization 32.0644912 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.556302 electrons x Angstroem Tr[quadrupol] -14407.638346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009054 eV added-field ion interaction 13.176267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11225E+01 rms(broyden)= 0.11225E+01 rms(prec ) = 0.13761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 1.7019 1.7019 0.9651 0.7175 0.7175 0.6335 0.3551 0.3551 0.1328 0.2396 0.2106 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.81943898 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400721.30888374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23086033 PAW double counting = 62229.64314799 -60608.09336456 entropy T*S EENTRO = -0.01000147 eigenvalues EBANDS = -2511.57133369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.10592847 eV energy without entropy = -386.09592700 energy(sigma->0) = -386.10259465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.4324857E+01 (-0.1245732E+00) number of electron 674.0000009 magnetization 44.7901082 augmentation part 200.4250070 magnetization 30.1712705 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.533908 electrons x Angstroem Tr[quadrupol] -14408.718418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008339 eV added-field ion interaction 12.645853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85847E+00 rms(broyden)= 0.85845E+00 rms(prec ) = 0.10197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 1.9293 1.9293 0.6991 0.6991 0.8905 0.7527 0.3603 0.3603 0.3339 0.1328 0.2262 0.2144 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.28973887 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400756.83634496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.21325020 PAW double counting = 62195.96615190 -60573.26210904 entropy T*S EENTRO = -0.00907015 eigenvalues EBANDS = -2477.97661024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.43078574 eV energy without entropy = -390.42171558 energy(sigma->0) = -390.42776235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.3783565E+01 (-0.7854557E-01) number of electron 674.0000009 magnetization 41.5214344 augmentation part 200.3983221 magnetization 27.5761921 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.551696 electrons x Angstroem Tr[quadrupol] -14409.340093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008904 eV added-field ion interaction 24.589525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73499E+00 rms(broyden)= 0.73499E+00 rms(prec ) = 0.88813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 2.0966 2.0966 0.7357 0.7357 0.8933 0.8933 0.6401 0.3614 0.3614 0.3189 0.1328 0.2276 0.2107 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.23284617 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400763.66821754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45811478 PAW double counting = 62222.82064526 -60600.38131202 entropy T*S EENTRO = -0.01135381 eigenvalues EBANDS = -2483.84928118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.21435067 eV energy without entropy = -394.20299686 energy(sigma->0) = -394.21056607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.3468245E+01 (-0.1026807E+00) number of electron 674.0000009 magnetization 37.5260626 augmentation part 200.4359097 magnetization 24.7640600 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.511762 electrons x Angstroem Tr[quadrupol] -14409.953107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007662 eV added-field ion interaction 28.917271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80964E+00 rms(broyden)= 0.80963E+00 rms(prec ) = 0.99239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 2.2726 2.2726 1.0392 1.0392 0.7522 0.7522 0.6306 0.3590 0.3590 0.3902 0.1328 0.2945 0.2203 0.2124 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.56183479 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400765.73978206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.14900052 PAW double counting = 62229.87939573 -60608.01129001 entropy T*S EENTRO = -0.01328504 eigenvalues EBANDS = -2486.69267706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.68259546 eV energy without entropy = -397.66931042 energy(sigma->0) = -397.67816711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11950 total energy-change (2. order) :-0.3215963E+01 (-0.1391709E+00) number of electron 674.0000009 magnetization 34.7375899 augmentation part 200.4481683 magnetization 23.4100829 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.421674 electrons x Angstroem Tr[quadrupol] -14410.805140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005202 eV added-field ion interaction 23.826796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83467E+00 rms(broyden)= 0.83466E+00 rms(prec ) = 0.10382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.6418 2.2948 1.1613 1.1613 0.7262 0.7262 0.5897 0.5897 0.3584 0.3584 0.1328 0.3318 0.1808 0.2098 0.2287 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.47381919 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400781.46047024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06758791 PAW double counting = 62192.25823571 -60570.57020865 entropy T*S EENTRO = -0.01494645 eigenvalues EBANDS = -2466.83678322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.89855807 eV energy without entropy = -400.88361162 energy(sigma->0) = -400.89357592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.2106678E+01 (-0.7221139E-01) number of electron 674.0000009 magnetization 29.0715022 augmentation part 200.3261907 magnetization 18.8715152 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.329606 electrons x Angstroem Tr[quadrupol] -14411.833246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003178 eV added-field ion interaction 15.674251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76383E+00 rms(broyden)= 0.76382E+00 rms(prec ) = 0.95099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 3.7822 2.4496 1.3957 1.3957 0.7138 0.7138 0.6953 0.6953 0.3594 0.3594 0.3981 0.1328 0.2900 0.2269 0.2105 0.1808 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32329807 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400807.03214159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.58055668 PAW double counting = 62135.70888788 -60513.70064135 entropy T*S EENTRO = -0.02000862 eigenvalues EBANDS = -2434.04939483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.00523607 eV energy without entropy = -402.98522746 energy(sigma->0) = -402.99856653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12839 total energy-change (2. order) :-0.3939903E+01 (-0.2169270E+00) number of electron 674.0000009 magnetization 26.3012424 augmentation part 200.0511657 magnetization 18.5858890 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.056595 electrons x Angstroem Tr[quadrupol] -14414.912206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 2.522490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68808E+00 rms(broyden)= 0.68807E+00 rms(prec ) = 0.84769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8369 4.2311 2.5248 1.4386 1.4386 0.7151 0.7151 0.6909 0.6909 0.3594 0.3594 0.4273 0.1328 0.2797 0.2605 0.2138 0.2138 0.1809 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17462217 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400872.53861786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.68486109 PAW double counting = 61971.09898523 -60347.97848880 entropy T*S EENTRO = -0.02378408 eigenvalues EBANDS = -2357.54692427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.94513884 eV energy without entropy = -406.92135476 energy(sigma->0) = -406.93721081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11526 total energy-change (2. order) :-0.1781185E+01 (-0.4483956E-01) number of electron 674.0000009 magnetization 25.0438207 augmentation part 199.9640955 magnetization 18.5999341 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094458 electrons x Angstroem Tr[quadrupol] -14416.548339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction -3.646413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65478E+00 rms(broyden)= 0.65477E+00 rms(prec ) = 0.80088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7964 4.2497 2.5330 1.4410 1.4410 0.7150 0.7150 0.6893 0.6893 0.4252 0.3594 0.3594 0.1328 0.2820 0.2437 0.1811 0.2055 0.2055 0.1941 0.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00555146 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400901.56669413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.22380484 PAW double counting = 61896.19814294 -60272.75590687 entropy T*S EENTRO = -0.02184326 eigenvalues EBANDS = -2322.99358667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72632400 eV energy without entropy = -408.70448074 energy(sigma->0) = -408.71904291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.6117003E+00 (-0.1018598E-01) number of electron 674.0000009 magnetization 23.3767419 augmentation part 199.9482286 magnetization 17.4911467 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.161651 electrons x Angstroem Tr[quadrupol] -14417.361609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction -5.758004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63242E+00 rms(broyden)= 0.63242E+00 rms(prec ) = 0.76761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7970 4.3110 2.5588 1.4480 1.4480 0.7123 0.7123 0.6874 0.6874 0.3922 0.3922 0.3592 0.3592 0.4111 0.1328 0.2872 0.2424 0.2148 0.2148 0.1809 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89345703 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400912.95054140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70743049 PAW double counting = 61866.86099418 -60243.36727371 entropy T*S EENTRO = -0.02143582 eigenvalues EBANDS = -2309.64486276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33802431 eV energy without entropy = -409.31658849 energy(sigma->0) = -409.33087904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.7490915E+00 (-0.1262887E-01) number of electron 674.0000009 magnetization 21.5389817 augmentation part 199.9251351 magnetization 16.4257231 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.225452 electrons x Angstroem Tr[quadrupol] -14418.044273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001487 eV added-field ion interaction -17.447869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60987E+00 rms(broyden)= 0.60987E+00 rms(prec ) = 0.72121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 4.3575 2.5765 1.4550 1.4550 0.7106 0.7106 0.6138 0.6138 0.6891 0.6891 0.3593 0.3593 0.4154 0.1328 0.2849 0.2652 0.2191 0.2133 0.1809 0.1898 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.20286938 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400927.01042182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06582763 PAW double counting = 61831.86687540 -60208.32118176 entropy T*S EENTRO = -0.02168808 eigenvalues EBANDS = -2284.05360420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08711577 eV energy without entropy = -410.06542769 energy(sigma->0) = -410.07988641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.8180491E+00 (-0.1013428E-01) number of electron 674.0000009 magnetization 19.1681451 augmentation part 199.9011206 magnetization 14.8877724 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.319476 electrons x Angstroem Tr[quadrupol] -14419.126206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002986 eV added-field ion interaction -18.052073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60369E+00 rms(broyden)= 0.60368E+00 rms(prec ) = 0.71128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 4.5709 2.6184 1.4761 1.4761 1.1440 1.1440 0.7184 0.7184 0.6929 0.6929 0.4740 0.3596 0.3596 0.3104 0.3104 0.1328 0.2515 0.2273 0.2106 0.1807 0.1882 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.59716619 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400939.98116954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35515821 PAW double counting = 61799.80863453 -60176.24286419 entropy T*S EENTRO = -0.01959420 eigenvalues EBANDS = -2270.60670360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90516491 eV energy without entropy = -410.88557071 energy(sigma->0) = -410.89863351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.6519159E+00 (-0.1004739E-01) number of electron 674.0000009 magnetization 14.5403050 augmentation part 199.8832315 magnetization 11.2098230 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.410087 electrons x Angstroem Tr[quadrupol] -14420.226221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004920 eV added-field ion interaction -18.277922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60218E+00 rms(broyden)= 0.60218E+00 rms(prec ) = 0.71403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 5.7421 2.4737 1.9915 1.9915 1.4205 1.4205 0.7223 0.7223 0.6844 0.6844 0.5437 0.5437 0.3595 0.3595 0.3718 0.1328 0.2933 0.2474 0.2243 0.2112 0.1808 0.1883 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.36938357 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400950.18625209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80605663 PAW double counting = 61765.23252244 -60141.63334686 entropy T*S EENTRO = -0.01313036 eigenvalues EBANDS = -2260.31652182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55708081 eV energy without entropy = -411.54395045 energy(sigma->0) = -411.55270403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13085 total energy-change (2. order) :-0.9433393E+00 (-0.2526012E-01) number of electron 674.0000009 magnetization 8.2377151 augmentation part 199.9080982 magnetization 6.2119290 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.471876 electrons x Angstroem Tr[quadrupol] -14420.987734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006514 eV added-field ion interaction -36.518819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52484E+00 rms(broyden)= 0.52484E+00 rms(prec ) = 0.61297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 10.0941 2.4337 2.4337 2.0860 1.2958 1.2958 0.7235 0.7235 0.8343 0.7350 0.7350 0.6171 0.3595 0.3595 0.3772 0.1328 0.3138 0.2947 0.2429 0.2246 0.2112 0.1808 0.1883 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.12689208 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400957.93336149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92119917 PAW double counting = 61728.10361397 -60104.62534609 entropy T*S EENTRO = 0.01058532 eigenvalues EBANDS = -2234.28821077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50042012 eV energy without entropy = -412.51100544 energy(sigma->0) = -412.50394856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) :-0.1347539E+01 (-0.3089401E-01) number of electron 674.0000009 magnetization 6.6249294 augmentation part 199.9662033 magnetization 5.5298009 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.589349 electrons x Angstroem Tr[quadrupol] -14423.702470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010161 eV added-field ion interaction -29.784563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49978E+00 rms(broyden)= 0.49977E+00 rms(prec ) = 0.55656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 12.1108 2.3332 2.3332 2.0219 1.3341 1.3341 0.8981 0.7241 0.7241 0.7499 0.7499 0.6189 0.3595 0.3595 0.4104 0.3470 0.1328 0.2956 0.2497 0.2113 0.2266 0.2236 0.1808 0.1882 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.85750136 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400974.23647378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61299568 PAW double counting = 61731.74100566 -60108.90546685 entropy T*S EENTRO = 0.00723932 eigenvalues EBANDS = -2224.10896844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84795938 eV energy without entropy = -413.85519870 energy(sigma->0) = -413.85037248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.6577297E+00 (-0.1052847E-01) number of electron 674.0000009 magnetization 6.3250635 augmentation part 199.9562351 magnetization 5.4742257 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.625238 electrons x Angstroem Tr[quadrupol] -14424.893097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011437 eV added-field ion interaction -22.270950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34286E+00 rms(broyden)= 0.34285E+00 rms(prec ) = 0.36747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2408 14.3393 2.1841 2.1841 2.0185 1.5235 1.5235 0.9368 0.9368 0.7245 0.7245 0.6657 0.6657 0.6129 0.3595 0.3595 0.3678 0.1328 0.3206 0.2924 0.2445 0.2245 0.2112 0.1808 0.1882 0.1670 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.36983921 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400984.00952843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89548964 PAW double counting = 61746.33378339 -60123.76203938 entropy T*S EENTRO = 0.00438821 eigenvalues EBANDS = -2221.52182936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50568904 eV energy without entropy = -414.51007725 energy(sigma->0) = -414.50715177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.1031661E+01 (-0.1094392E-01) number of electron 674.0000009 magnetization 4.6363439 augmentation part 199.9273577 magnetization 3.7815834 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.654279 electrons x Angstroem Tr[quadrupol] -14425.625256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012524 eV added-field ion interaction -19.401128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30144E+00 rms(broyden)= 0.30144E+00 rms(prec ) = 0.33290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 16.7912 2.2258 2.2258 2.0514 1.6132 1.6132 1.0518 1.0518 0.7236 0.7236 0.6682 0.6682 0.6112 0.3595 0.3595 0.4539 0.3743 0.1328 0.2991 0.2947 0.2429 0.2246 0.2112 0.1808 0.1883 0.1686 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.23857423 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400989.01943538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91103975 PAW double counting = 61750.83794522 -60128.28229485 entropy T*S EENTRO = 0.00876384 eigenvalues EBANDS = -2219.41615081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53735034 eV energy without entropy = -415.54611417 energy(sigma->0) = -415.54027162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.4641946E+00 (-0.7206356E-02) number of electron 674.0000009 magnetization 3.2132281 augmentation part 199.9740140 magnetization 2.5900486 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.691510 electrons x Angstroem Tr[quadrupol] -14426.164459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013989 eV added-field ion interaction -18.441932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31402E+00 rms(broyden)= 0.31401E+00 rms(prec ) = 0.37681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 18.9940 2.2299 2.2299 1.9916 1.6840 1.6840 1.1674 1.1674 0.7236 0.7236 0.7165 0.7165 0.6078 0.6078 0.3595 0.3595 0.3749 0.1328 0.3217 0.2953 0.2639 0.2404 0.2245 0.2112 0.1808 0.1883 0.1680 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.19630436 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400982.10950235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40678765 PAW double counting = 61731.36159979 -60108.79352165 entropy T*S EENTRO = 0.00491228 eigenvalues EBANDS = -2227.25233273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00154499 eV energy without entropy = -416.00645726 energy(sigma->0) = -416.00318241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) : 0.2608469E-01 (-0.3786038E-02) number of electron 674.0000009 magnetization 2.5443498 augmentation part 200.0174056 magnetization 2.2270464 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.705934 electrons x Angstroem Tr[quadrupol] -14425.325825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014579 eV added-field ion interaction -39.889020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27795E+00 rms(broyden)= 0.27794E+00 rms(prec ) = 0.33508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 20.2018 2.2783 2.2783 1.7681 1.7681 1.7537 1.3006 1.3006 0.7241 0.7241 0.7363 0.7363 0.6256 0.6256 0.3595 0.3595 0.4077 0.3609 0.1328 0.3091 0.2909 0.2464 0.2112 0.2248 0.2248 0.1808 0.1884 0.1676 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.74862674 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400968.66750273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29382644 PAW double counting = 61740.32162020 -60117.99565162 entropy T*S EENTRO = 0.00653848 eigenvalues EBANDS = -2218.86712549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97546030 eV energy without entropy = -415.98199878 energy(sigma->0) = -415.97763979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.3528036E+00 (-0.2305967E-02) number of electron 674.0000009 magnetization 2.5007284 augmentation part 200.0504883 magnetization 2.2974505 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.703638 electrons x Angstroem Tr[quadrupol] -14425.531358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014484 eV added-field ion interaction -27.162935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21863E+00 rms(broyden)= 0.21863E+00 rms(prec ) = 0.25676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 20.7390 2.3546 2.3546 2.0259 2.0259 1.4376 1.3480 1.3480 0.7243 0.7243 0.7475 0.7475 0.6143 0.5926 0.5926 0.3595 0.3595 0.3692 0.3287 0.1328 0.2915 0.2780 0.2433 0.2245 0.2112 0.1808 0.1884 0.1877 0.1673 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.47480601 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400953.35227791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79282974 PAW double counting = 61766.17532034 -60144.16486398 entropy T*S EENTRO = 0.00427981 eigenvalues EBANDS = -2246.44256560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32826392 eV energy without entropy = -416.33254373 energy(sigma->0) = -416.32969052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.3445847E+00 (-0.1342825E-02) number of electron 674.0000009 magnetization 2.6344239 augmentation part 200.0700182 magnetization 2.4238178 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.667796 electrons x Angstroem Tr[quadrupol] -14425.174645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013046 eV added-field ion interaction -19.801954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17546E+00 rms(broyden)= 0.17546E+00 rms(prec ) = 0.20427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 21.0432 2.3206 2.3206 2.1870 2.1870 1.4091 1.4091 1.3596 0.7242 0.7242 0.7786 0.7786 0.6514 0.6514 0.6178 0.3595 0.3595 0.3920 0.3721 0.3111 0.2927 0.1328 0.2461 0.2390 0.2245 0.2112 0.1883 0.1808 0.1748 0.1669 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.83722540 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400937.25904363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34024207 PAW double counting = 61792.55514579 -60170.78073596 entropy T*S EENTRO = 0.00398579 eigenvalues EBANDS = -2269.55387576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67284861 eV energy without entropy = -416.67683440 energy(sigma->0) = -416.67417721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.1864012E+00 (-0.9898580E-03) number of electron 674.0000009 magnetization 2.1823076 augmentation part 200.0864776 magnetization 1.9253987 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.610339 electrons x Angstroem Tr[quadrupol] -14423.731998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010898 eV added-field ion interaction -32.666383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15084E+00 rms(broyden)= 0.15083E+00 rms(prec ) = 0.17834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 21.7318 2.3686 2.3686 2.0536 2.0536 1.5259 1.5259 1.3650 0.7238 0.7238 0.8438 0.8438 0.7001 0.7001 0.5675 0.5368 0.3595 0.3595 0.3756 0.3504 0.1328 0.3007 0.2924 0.2470 0.2379 0.2245 0.2112 0.1884 0.1808 0.1652 0.1664 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.97494423 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400916.14056264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05618148 PAW double counting = 61816.01651593 -60194.40426264 entropy T*S EENTRO = 0.00310775 eigenvalues EBANDS = -2277.54938159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85924979 eV energy without entropy = -416.86235754 energy(sigma->0) = -416.86028571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.5470912E-02 (-0.6461763E-03) number of electron 674.0000009 magnetization 1.4368178 augmentation part 200.1125868 magnetization 1.2597293 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.564594 electrons x Angstroem Tr[quadrupol] -14422.938964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009326 eV added-field ion interaction -35.271602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13519E+00 rms(broyden)= 0.13519E+00 rms(prec ) = 0.16601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 22.5288 2.5553 2.5553 1.9800 1.9800 1.4982 1.4982 1.4271 0.9763 0.9763 0.7238 0.7238 0.7328 0.7328 0.5696 0.5696 0.3595 0.3595 0.4280 0.3674 0.1328 0.3286 0.2948 0.2948 0.2436 0.2245 0.2112 0.2344 0.1883 0.1808 0.1652 0.1666 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.37129766 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400897.41268739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95615086 PAW double counting = 61820.99599812 -60199.45752624 entropy T*S EENTRO = 0.00264713 eigenvalues EBANDS = -2293.50480852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86472071 eV energy without entropy = -416.86736783 energy(sigma->0) = -416.86560308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) : 0.1299762E-01 (-0.7308089E-03) number of electron 674.0000009 magnetization 1.1627112 augmentation part 200.1423041 magnetization 1.1206230 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.537839 electrons x Angstroem Tr[quadrupol] -14422.749040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008463 eV added-field ion interaction -23.971938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10900E+00 rms(broyden)= 0.10900E+00 rms(prec ) = 0.13230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 22.7076 2.5972 2.5972 2.0069 2.0069 1.5430 1.4424 1.4424 1.0779 1.0779 0.7240 0.7240 0.7485 0.7485 0.5453 0.5453 0.5472 0.3595 0.3595 0.3692 0.3692 0.1328 0.3091 0.2932 0.2591 0.2451 0.2112 0.2246 0.2333 0.1884 0.1808 0.1652 0.1666 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.67182453 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400876.36368304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85366116 PAW double counting = 61818.74282362 -60197.25512315 entropy T*S EENTRO = 0.00254083 eigenvalues EBANDS = -2325.68797472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85172309 eV energy without entropy = -416.85426392 energy(sigma->0) = -416.85257003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.9291491E-01 (-0.4761617E-03) number of electron 674.0000009 magnetization 1.3124823 augmentation part 200.1589380 magnetization 1.3034107 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.501527 electrons x Angstroem Tr[quadrupol] -14421.839677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007359 eV added-field ion interaction -26.842587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96700E-01 rms(broyden)= 0.96699E-01 rms(prec ) = 0.11484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 22.5411 2.5990 2.5990 1.9912 1.9912 1.7482 1.4809 1.4809 1.1162 1.1162 0.7241 0.7241 0.7615 0.7615 0.6003 0.5779 0.5779 0.3595 0.3595 0.4408 0.3709 0.3337 0.1328 0.2921 0.2921 0.2449 0.2363 0.2245 0.2112 0.1808 0.1883 0.1910 0.1713 0.1652 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.80227983 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400858.49580635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68251741 PAW double counting = 61818.36517824 -60196.89375748 entropy T*S EENTRO = 0.00185077 eigenvalues EBANDS = -2340.59110810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94463800 eV energy without entropy = -416.94648877 energy(sigma->0) = -416.94525493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.1429695E+00 (-0.7393590E-03) number of electron 674.0000009 magnetization 1.7846890 augmentation part 200.1668229 magnetization 1.7056567 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.449346 electrons x Angstroem Tr[quadrupol] -14421.107853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005907 eV added-field ion interaction -17.346346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69868E-01 rms(broyden)= 0.69867E-01 rms(prec ) = 0.77701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 22.0982 2.7629 2.7629 2.4196 1.9400 1.9400 1.5586 1.5586 1.0867 1.0867 0.7241 0.7241 0.8115 0.8115 0.6669 0.6669 0.6149 0.5674 0.3595 0.3595 0.3734 0.3693 0.1328 0.3094 0.2915 0.2846 0.2439 0.2245 0.2352 0.2112 0.1883 0.1808 0.1718 0.1652 0.1665 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.29997273 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400834.71382999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46198448 PAW double counting = 61822.54820577 -60201.07356113 entropy T*S EENTRO = 0.00183901 eigenvalues EBANDS = -2373.79642604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08760750 eV energy without entropy = -417.08944651 energy(sigma->0) = -417.08822051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12741 total energy-change (2. order) :-0.7700110E-01 (-0.1648229E-02) number of electron 674.0000009 magnetization 1.6816950 augmentation part 200.1748512 magnetization 1.4447944 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.348017 electrons x Angstroem Tr[quadrupol] -14419.186842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003543 eV added-field ion interaction -13.434706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62455E-01 rms(broyden)= 0.62452E-01 rms(prec ) = 0.64423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 22.1826 3.0822 2.6905 2.6905 1.9799 1.9799 1.5601 1.5601 1.0614 1.0614 0.7240 0.7240 0.8589 0.8589 0.6957 0.6957 0.5499 0.5067 0.5067 0.3595 0.3595 0.3617 0.3617 0.1328 0.3039 0.2938 0.2738 0.2440 0.2245 0.2112 0.2345 0.1883 0.1808 0.1716 0.1653 0.1663 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.21397570 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400793.81629809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28279320 PAW double counting = 61833.07816776 -60211.59962478 entropy T*S EENTRO = 0.00177212 eigenvalues EBANDS = -2418.50960219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16460860 eV energy without entropy = -417.16638072 energy(sigma->0) = -417.16519931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.4110010E-01 (-0.5010438E-03) number of electron 674.0000009 magnetization 1.3528084 augmentation part 200.1920453 magnetization 1.1007047 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.290755 electrons x Angstroem Tr[quadrupol] -14418.113924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002473 eV added-field ion interaction -10.356687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58484E-01 rms(broyden)= 0.58482E-01 rms(prec ) = 0.62919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 22.3587 4.3815 2.5376 2.5376 2.0311 2.0311 1.5280 1.5280 1.1661 0.9842 0.9842 0.7240 0.7240 0.7973 0.7973 0.7500 0.6013 0.6013 0.6021 0.3595 0.3595 0.3773 0.3710 0.1328 0.3199 0.2947 0.2930 0.2604 0.2445 0.2245 0.2112 0.2342 0.1883 0.1808 0.1715 0.1654 0.1660 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.29306553 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400768.53712129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17168212 PAW double counting = 61834.87474306 -60213.42076355 entropy T*S EENTRO = 0.00179179 eigenvalues EBANDS = -2446.77331404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20570870 eV energy without entropy = -417.20750049 energy(sigma->0) = -417.20630596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.5208786E-01 (-0.5568307E-03) number of electron 674.0000009 magnetization 1.1243403 augmentation part 200.2149305 magnetization 0.9095112 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.233083 electrons x Angstroem Tr[quadrupol] -14417.051893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001589 eV added-field ion interaction -6.911526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60947E-01 rms(broyden)= 0.60946E-01 rms(prec ) = 0.70181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 22.3342 5.6636 2.4700 2.4700 2.0570 2.0570 1.4586 1.4586 1.3734 1.0762 1.0762 0.7241 0.7241 0.7887 0.7887 0.6622 0.6622 0.6367 0.6367 0.3595 0.3595 0.4443 0.3714 0.3651 0.1328 0.3094 0.2892 0.2892 0.2499 0.2449 0.2112 0.2245 0.2341 0.1883 0.1808 0.1716 0.1654 0.1660 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73911005 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400742.60925694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04349436 PAW double counting = 61838.73473145 -60217.36650610 entropy T*S EENTRO = 0.00163360 eigenvalues EBANDS = -2475.98521066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25779656 eV energy without entropy = -417.25943016 energy(sigma->0) = -417.25834109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.5374210E-01 (-0.4456512E-03) number of electron 674.0000009 magnetization 0.9008206 augmentation part 200.2302715 magnetization 0.7061026 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.177257 electrons x Angstroem Tr[quadrupol] -14415.956719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction -4.727268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66337E-01 rms(broyden)= 0.66336E-01 rms(prec ) = 0.78422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 22.2418 7.3729 2.3200 2.3200 2.0940 2.0940 1.8468 1.4197 1.4197 1.1416 1.1416 0.8931 0.8931 0.7241 0.7241 0.6899 0.6899 0.6417 0.6417 0.5759 0.3595 0.3595 0.3937 0.3646 0.3414 0.1328 0.3023 0.2951 0.2785 0.2112 0.2245 0.2433 0.2433 0.2333 0.1883 0.1808 0.1715 0.1654 0.1660 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92403777 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400718.88856360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93690431 PAW double counting = 61846.87836370 -60225.60268139 entropy T*S EENTRO = 0.00120991 eigenvalues EBANDS = -2501.74501703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31153866 eV energy without entropy = -417.31274857 energy(sigma->0) = -417.31194196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.1230630E+00 (-0.3926809E-03) number of electron 674.0000009 magnetization 0.4493287 augmentation part 200.2322291 magnetization 0.2875522 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.130858 electrons x Angstroem Tr[quadrupol] -14415.061205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction -3.489849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60663E-01 rms(broyden)= 0.60662E-01 rms(prec ) = 0.68843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 22.7147 8.3949 2.3790 2.3790 2.1013 2.1013 2.0878 1.4909 1.4909 1.1524 1.1524 0.9799 0.9799 0.7240 0.7240 0.7072 0.7072 0.6239 0.6239 0.5606 0.5104 0.3595 0.3595 0.3700 0.3700 0.3342 0.1328 0.3036 0.2923 0.2759 0.2112 0.2245 0.2427 0.2427 0.2334 0.1883 0.1808 0.1715 0.1654 0.1660 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16187574 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400701.56887618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80029938 PAW double counting = 61858.86736347 -60237.67461313 entropy T*S EENTRO = 0.00083936 eigenvalues EBANDS = -2520.20569798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43460165 eV energy without entropy = -417.43544101 energy(sigma->0) = -417.43488144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.8522026E-01 (-0.3358207E-03) number of electron 674.0000009 magnetization -0.0660523 augmentation part 200.2335885 magnetization -0.1350732 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.122750 electrons x Angstroem Tr[quadrupol] -14414.807400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -3.273623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42259E-01 rms(broyden)= 0.42258E-01 rms(prec ) = 0.45842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 23.2983 8.4048 2.5626 2.5626 2.0825 2.0825 2.1161 1.5312 1.5312 1.1861 1.1861 1.0247 1.0247 0.7240 0.7240 0.7472 0.7472 0.6098 0.6098 0.6010 0.6010 0.3595 0.3595 0.4008 0.3654 0.3654 0.1328 0.3104 0.3006 0.2907 0.2726 0.2112 0.2245 0.2434 0.2407 0.2330 0.1883 0.1808 0.1715 0.1672 0.1654 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37816149 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400696.46975511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72052478 PAW double counting = 61860.42481721 -60239.26070543 entropy T*S EENTRO = 0.00059080 eigenvalues EBANDS = -2525.49766334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51982192 eV energy without entropy = -417.52041272 energy(sigma->0) = -417.52001885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.3286595E-01 (-0.3631362E-03) number of electron 674.0000009 magnetization -0.1877196 augmentation part 200.2350204 magnetization -0.1436232 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.143726 electrons x Angstroem Tr[quadrupol] -14414.990070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction -4.261871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29695E-01 rms(broyden)= 0.29694E-01 rms(prec ) = 0.32336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 23.3259 8.6191 2.5603 2.5603 2.0925 2.0925 2.0989 1.5497 1.5497 1.2651 1.2651 1.0677 1.0677 0.7240 0.7240 0.8001 0.8001 0.5975 0.5975 0.6166 0.6166 0.5835 0.3595 0.3595 0.3833 0.3702 0.3492 0.1328 0.3044 0.2933 0.2933 0.2683 0.2112 0.2245 0.2440 0.2402 0.2330 0.1883 0.1808 0.1715 0.1672 0.1654 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38975016 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400700.58680015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70326417 PAW double counting = 61855.13793732 -60233.96552163 entropy T*S EENTRO = 0.00088530 eigenvalues EBANDS = -2520.41641071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55268787 eV energy without entropy = -417.55357316 energy(sigma->0) = -417.55298297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.2263440E-01 (-0.1543068E-03) number of electron 674.0000009 magnetization -0.1189871 augmentation part 200.2312711 magnetization -0.0494550 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.157967 electrons x Angstroem Tr[quadrupol] -14415.045877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -4.684149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25382E-01 rms(broyden)= 0.25381E-01 rms(prec ) = 0.27626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 23.1612 9.1780 2.1105 2.1105 2.3167 2.2149 2.2149 1.8296 1.8296 1.4163 1.4163 1.0638 1.0638 0.7240 0.7240 0.8603 0.8603 0.6639 0.6639 0.6088 0.6088 0.5973 0.3595 0.3595 0.4029 0.3634 0.3634 0.1328 0.3247 0.3006 0.2943 0.2783 0.2593 0.2112 0.2245 0.2440 0.2399 0.2330 0.1883 0.1808 0.1715 0.1672 0.1654 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96734677 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400702.94077211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69753192 PAW double counting = 61852.48270000 -60231.28220628 entropy T*S EENTRO = 0.00090448 eigenvalues EBANDS = -2517.68503471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57532227 eV energy without entropy = -417.57622675 energy(sigma->0) = -417.57562376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.3964159E-01 (-0.1563748E-03) number of electron 674.0000009 magnetization -0.0865624 augmentation part 200.2231441 magnetization -0.0366039 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.165803 electrons x Angstroem Tr[quadrupol] -14414.941230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction -5.411193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18341E-01 rms(broyden)= 0.18341E-01 rms(prec ) = 0.19879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 23.3145 8.2210 2.9819 2.1941 2.1941 1.9362 1.5867 1.5867 1.3733 1.3733 1.1300 0.8622 0.8622 0.7019 0.5976 0.5976 0.6021 0.6021 0.4508 0.4508 0.3848 0.3702 0.3533 0.3533 0.3141 0.2982 0.2899 0.2744 0.2501 0.2442 0.2396 0.2326 0.2204 0.1899 0.1824 0.1693 0.1693 0.1651 0.1668 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24022794 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400703.70617566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67795285 PAW double counting = 61852.66986076 -60231.43789417 entropy T*S EENTRO = 0.00105360 eigenvalues EBANDS = -2516.24419685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61496386 eV energy without entropy = -417.61601745 energy(sigma->0) = -417.61531505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) : 0.1255331E-01 (-0.1154792E-03) number of electron 674.0000009 magnetization -0.0240433 augmentation part 200.2129199 magnetization 0.0169510 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.199093 electrons x Angstroem Tr[quadrupol] -14415.291292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001160 eV added-field ion interaction -6.497670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12007E-01 rms(broyden)= 0.12005E-01 rms(prec ) = 0.13549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 23.2047 9.4451 2.9824 2.1955 2.1955 1.6438 1.6438 1.7683 1.4382 1.4382 1.4490 0.8635 0.8635 0.7262 0.6083 0.6083 0.6283 0.6283 0.4794 0.4794 0.4217 0.3868 0.3668 0.3528 0.3237 0.3043 0.3043 0.2907 0.2730 0.2447 0.2447 0.2383 0.2327 0.2207 0.1895 0.1823 0.1671 0.1671 0.1651 0.1667 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15339531 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400713.64131418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72274069 PAW double counting = 61845.50157510 -60224.20516588 entropy T*S EENTRO = 0.00122373 eigenvalues EBANDS = -2505.31907299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60241055 eV energy without entropy = -417.60363428 energy(sigma->0) = -417.60281846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.4623134E-01 (-0.5698468E-04) number of electron 674.0000009 magnetization -0.0050016 augmentation part 200.2088234 magnetization 0.0150978 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.203144 electrons x Angstroem Tr[quadrupol] -14415.191494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction -6.629885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73850E-02 rms(broyden)= 0.73842E-02 rms(prec ) = 0.80273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 23.1397 10.4497 2.9794 2.1915 2.1915 1.7913 1.7913 1.6565 1.6565 1.4444 1.4444 0.8669 0.8669 0.7232 0.6918 0.6918 0.5774 0.5774 0.5324 0.5324 0.5293 0.3947 0.3682 0.3467 0.3330 0.3330 0.3101 0.2951 0.2902 0.2725 0.2459 0.2444 0.2389 0.2328 0.2207 0.1893 0.1823 0.1663 0.1663 0.1651 0.1667 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02113267 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400712.72181344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67990809 PAW double counting = 61845.96407262 -60224.65703972 entropy T*S EENTRO = 0.00118441 eigenvalues EBANDS = -2506.12029419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64864189 eV energy without entropy = -417.64982629 energy(sigma->0) = -417.64903669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.2852075E-01 (-0.2315196E-04) number of electron 674.0000009 magnetization -0.0049831 augmentation part 200.2069191 magnetization 0.0075058 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.210069 electrons x Angstroem Tr[quadrupol] -14415.189756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction -6.855874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61500E-02 rms(broyden)= 0.61497E-02 rms(prec ) = 0.69110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 23.1364 10.8517 2.9757 2.1969 2.1969 1.9282 1.9282 1.6230 1.6230 1.4506 1.4506 0.9206 0.8624 0.8624 0.7347 0.7347 0.6054 0.6054 0.5956 0.4495 0.4495 0.4947 0.3866 0.3667 0.3457 0.3457 0.1713 0.1713 0.1652 0.1668 0.1668 0.1902 0.1821 0.3154 0.3014 0.2916 0.2916 0.2721 0.2207 0.2329 0.2449 0.2443 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79506029 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400713.21920091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65288861 PAW double counting = 61845.55060560 -60224.23649346 entropy T*S EENTRO = 0.00116193 eigenvalues EBANDS = -2505.40539237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67716264 eV energy without entropy = -417.67832457 energy(sigma->0) = -417.67754995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9452 total energy-change (2. order) :-0.1356429E-01 (-0.1240225E-04) number of electron 674.0000009 magnetization -0.0071966 augmentation part 200.2063511 magnetization 0.0025675 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.218999 electrons x Angstroem Tr[quadrupol] -14415.212643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -7.800732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50793E-02 rms(broyden)= 0.50789E-02 rms(prec ) = 0.61179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 23.1477 11.1648 2.9809 2.1977 2.1977 2.1494 2.0410 2.0410 1.5051 1.5051 1.2581 1.2581 0.8677 0.8677 0.8695 0.7096 0.6155 0.6155 0.6111 0.5895 0.4470 0.4470 0.3976 0.3668 0.3577 0.3508 0.1723 0.1723 0.1652 0.1667 0.1667 0.1904 0.1820 0.3293 0.3139 0.2207 0.2329 0.2386 0.2448 0.2443 0.2985 0.2899 0.2822 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85008989 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400714.70721679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64004595 PAW double counting = 61844.44929627 -60223.12919424 entropy T*S EENTRO = 0.00117324 eigenvalues EBANDS = -2502.97912894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69072693 eV energy without entropy = -417.69190017 energy(sigma->0) = -417.69111801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9661 total energy-change (2. order) :-0.6402082E-02 (-0.1143429E-04) number of electron 674.0000009 magnetization -0.0054029 augmentation part 200.2061342 magnetization 0.0017804 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.230478 electrons x Angstroem Tr[quadrupol] -14415.303387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001554 eV added-field ion interaction -8.209626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44713E-02 rms(broyden)= 0.44708E-02 rms(prec ) = 0.58572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 19.2905 8.0394 2.4546 2.4546 2.1002 2.1002 1.8607 1.6332 1.1888 1.1888 0.9501 0.8420 0.8420 0.7011 0.7011 0.6824 0.5969 0.5969 0.4468 0.4182 0.4182 0.3814 0.3498 0.3427 0.1708 0.1645 0.1651 0.1659 0.1885 0.2033 0.3088 0.3028 0.2965 0.2763 0.2671 0.2293 0.2520 0.2355 0.2403 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44104571 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400716.96185682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63574237 PAW double counting = 61843.22491807 -60221.90039499 entropy T*S EENTRO = 0.00119942 eigenvalues EBANDS = -2500.32199045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69712901 eV energy without entropy = -417.69832843 energy(sigma->0) = -417.69752882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8330 total energy-change (2. order) : 0.1690729E-02 (-0.3908354E-05) number of electron 674.0000009 magnetization -0.0278487 augmentation part 200.2064184 magnetization -0.0213634 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.234284 electrons x Angstroem Tr[quadrupol] -14415.391804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001606 eV added-field ion interaction -8.345191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37313E-02 rms(broyden)= 0.37309E-02 rms(prec ) = 0.42707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 19.3606 9.4694 2.5460 2.5460 2.0594 2.0594 2.0767 1.6133 1.3012 1.3012 0.9067 0.8567 0.8567 0.7555 0.7555 0.6844 0.5920 0.5920 0.4737 0.4737 0.4565 0.3964 0.3830 0.1417 0.3540 0.1885 0.1734 0.1682 0.1652 0.1664 0.2111 0.3199 0.3023 0.2954 0.2954 0.2763 0.2655 0.2320 0.2389 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30542882 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400718.76917749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64184400 PAW double counting = 61842.92773985 -60221.60386100 entropy T*S EENTRO = 0.00123060 eigenvalues EBANDS = -2498.38285074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69543828 eV energy without entropy = -417.69666889 energy(sigma->0) = -417.69584848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8235 total energy-change (2. order) :-0.4154576E-02 (-0.5178324E-05) number of electron 674.0000009 magnetization -0.0146491 augmentation part 200.2062838 magnetization -0.0049468 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.238543 electrons x Angstroem Tr[quadrupol] -14415.400524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -8.496884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25723E-02 rms(broyden)= 0.25721E-02 rms(prec ) = 0.27424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 19.5026 10.1619 2.6191 2.6191 2.0718 2.0718 2.2140 1.6607 1.2594 1.2594 0.9509 0.9509 0.7398 0.7398 0.6887 0.6887 0.7152 0.5912 0.5912 0.5433 0.4632 0.4074 0.3842 0.3627 0.3540 0.1485 0.1733 0.1652 0.1673 0.1669 0.1884 0.2107 0.3153 0.3024 0.2957 0.2834 0.2760 0.2652 0.2322 0.2390 0.2447 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15367709 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400719.18544563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63784208 PAW double counting = 61842.67827238 -60221.35457206 entropy T*S EENTRO = 0.00121499 eigenvalues EBANDS = -2497.81478938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69959286 eV energy without entropy = -417.70080785 energy(sigma->0) = -417.69999786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7179 total energy-change (2. order) :-0.7987936E-03 (-0.2041387E-05) number of electron 674.0000009 magnetization 0.0032972 augmentation part 200.2059838 magnetization 0.0093529 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.242118 electrons x Angstroem Tr[quadrupol] -14415.063677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001715 eV added-field ion interaction -15.848125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16818E-02 rms(broyden)= 0.16814E-02 rms(prec ) = 0.19284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 19.4454 10.5198 2.9150 2.5776 2.0426 2.0426 2.2807 1.7049 1.1893 1.1893 1.1898 0.9005 0.8537 0.8537 0.7259 0.7259 0.7091 0.5894 0.5894 0.4997 0.4997 0.4536 0.4006 0.3831 0.3547 0.1561 0.1741 0.1684 0.1652 0.1667 0.1884 0.2107 0.3251 0.3101 0.2919 0.2867 0.2867 0.2760 0.2661 0.2321 0.2390 0.2445 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.80238536 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400719.96143668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63854408 PAW double counting = 61842.37153392 -60221.04558336 entropy T*S EENTRO = 0.00122627 eigenvalues EBANDS = -2489.69126893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70039165 eV energy without entropy = -417.70161792 energy(sigma->0) = -417.70080041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6925 total energy-change (2. order) :-0.5019759E-03 (-0.1509328E-05) number of electron 674.0000009 magnetization 0.0002108 augmentation part 200.2056804 magnetization 0.0016200 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.245880 electrons x Angstroem Tr[quadrupol] -14415.061186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001769 eV added-field ion interaction -16.827958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10145E-02 rms(broyden)= 0.10140E-02 rms(prec ) = 0.12971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 19.4669 10.7372 3.2761 2.0432 2.0432 2.5127 2.2438 1.6248 1.6248 1.2858 1.2858 0.9716 0.9716 0.7119 0.7119 0.7290 0.7290 0.6517 0.5661 0.5726 0.5726 0.4556 0.3999 0.3883 0.3688 0.3562 0.1572 0.1743 0.1684 0.1652 0.1667 0.1885 0.2109 0.3220 0.3071 0.2953 0.2953 0.2760 0.2702 0.2579 0.2321 0.2390 0.2445 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.82249858 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400720.94117569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64003523 PAW double counting = 61842.07748532 -60220.74918265 entropy T*S EENTRO = 0.00123062 eigenvalues EBANDS = -2487.73599271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70089363 eV energy without entropy = -417.70212425 energy(sigma->0) = -417.70130383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6438 total energy-change (2. order) :-0.6484108E-03 (-0.9067975E-06) number of electron 674.0000009 magnetization 0.0034993 augmentation part 200.2057043 magnetization 0.0049528 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.248115 electrons x Angstroem Tr[quadrupol] -14415.121959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001801 eV added-field ion interaction -16.240664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63787E-03 rms(broyden)= 0.63722E-03 rms(prec ) = 0.73203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 12.2947 7.8005 3.3597 2.3615 1.7772 1.7772 2.1375 1.8654 1.8654 1.0317 0.9598 0.9598 0.8669 0.7100 0.6336 0.6336 0.6043 0.5277 0.5277 0.4563 0.3913 0.3646 0.3676 0.1439 0.1893 0.1732 0.1653 0.1662 0.1688 0.3324 0.3158 0.3040 0.2978 0.2792 0.2684 0.2326 0.2389 0.2453 0.2453 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40976084 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400721.54987358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64044692 PAW double counting = 61841.94954910 -60220.62061911 entropy T*S EENTRO = 0.00123613 eigenvalues EBANDS = -2487.71625001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70154204 eV energy without entropy = -417.70277817 energy(sigma->0) = -417.70195408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5377 total energy-change (2. order) :-0.3564731E-03 (-0.4020454E-06) number of electron 674.0000009 magnetization 0.0057498 augmentation part 200.2055655 magnetization 0.0062303 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249039 electrons x Angstroem Tr[quadrupol] -14415.130531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001814 eV added-field ion interaction -16.301124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48220E-03 rms(broyden)= 0.48146E-03 rms(prec ) = 0.56125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 12.3365 7.8315 3.5406 2.3082 2.3082 1.7982 1.7982 2.1430 1.8673 1.1685 1.0584 0.8951 0.8291 0.8291 0.6824 0.5894 0.5894 0.5683 0.5683 0.4559 0.3983 0.3767 0.3767 0.3670 0.1497 0.1893 0.1739 0.1652 0.1662 0.1687 0.3318 0.3160 0.3003 0.2964 0.2778 0.2327 0.2389 0.2454 0.2454 0.2682 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.34928682 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400721.80912469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64081871 PAW double counting = 61842.00791721 -60220.67878238 entropy T*S EENTRO = 0.00123735 eigenvalues EBANDS = -2487.39745920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70189851 eV energy without entropy = -417.70313586 energy(sigma->0) = -417.70231096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4500 total energy-change (2. order) :-0.1856265E-03 (-0.2464976E-06) number of electron 674.0000009 magnetization 0.0007039 augmentation part 200.2055041 magnetization 0.0002915 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249992 electrons x Angstroem Tr[quadrupol] -14415.141174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001828 eV added-field ion interaction -16.363525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54312E-03 rms(broyden)= 0.54247E-03 rms(prec ) = 0.71039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 13.0919 8.5082 3.7078 2.4176 2.4176 1.7621 1.7621 2.1544 1.8321 1.4052 1.0497 0.9484 0.8894 0.8894 0.7034 0.5880 0.5880 0.5630 0.5457 0.5457 0.4612 0.3901 0.3735 0.3629 0.1449 0.1883 0.1727 0.1652 0.1662 0.1683 0.3300 0.3178 0.3178 0.2997 0.2964 0.2780 0.2687 0.2327 0.2389 0.2453 0.2453 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.28687248 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.10968814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64119655 PAW double counting = 61842.05526736 -60220.72607859 entropy T*S EENTRO = 0.00123250 eigenvalues EBANDS = -2487.03509397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70208414 eV energy without entropy = -417.70331664 energy(sigma->0) = -417.70249497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3683 total energy-change (2. order) :-0.1348765E-03 (-0.9643105E-07) number of electron 674.0000009 magnetization -0.0026375 augmentation part 200.2056279 magnetization -0.0022476 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.250648 electrons x Angstroem Tr[quadrupol] -14415.111327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001838 eV added-field ion interaction -17.154298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51704E-03 rms(broyden)= 0.51637E-03 rms(prec ) = 0.70549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 13.2382 8.6208 3.9361 2.4544 2.4544 2.1869 1.7118 1.7118 1.8253 1.4877 1.0856 0.9437 0.9437 0.9497 0.6968 0.6968 0.5948 0.5948 0.5769 0.5769 0.4644 0.1246 0.3936 0.3936 0.3774 0.3703 0.1883 0.1717 0.1653 0.1661 0.1679 0.3336 0.3158 0.2991 0.2991 0.2891 0.2692 0.2748 0.2322 0.2485 0.2457 0.2372 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.49608927 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.27629596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64109112 PAW double counting = 61842.01265989 -60220.68372575 entropy T*S EENTRO = 0.00123448 eigenvalues EBANDS = -2486.07747973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70221902 eV energy without entropy = -417.70345349 energy(sigma->0) = -417.70263051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3396 total energy-change (2. order) :-0.8688019E-04 (-0.5707646E-07) number of electron 674.0000009 magnetization -0.0024809 augmentation part 200.2056773 magnetization -0.0014041 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.251109 electrons x Angstroem Tr[quadrupol] -14415.118770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001845 eV added-field ion interaction -17.185827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30140E-03 rms(broyden)= 0.30025E-03 rms(prec ) = 0.35991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 13.4165 8.7598 4.2417 2.5277 2.5277 2.2069 1.7081 1.7081 1.8192 1.6396 1.2711 0.9369 0.9369 0.9100 0.9100 0.6194 0.6194 0.6475 0.6475 0.5648 0.5157 0.4611 0.1299 0.3907 0.3776 0.1882 0.1721 0.1653 0.1663 0.1677 0.3582 0.3508 0.3289 0.3165 0.2990 0.2990 0.2828 0.2705 0.2705 0.2271 0.2478 0.2461 0.2390 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46455402 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.44432497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64116129 PAW double counting = 61841.97468705 -60220.64590892 entropy T*S EENTRO = 0.00123695 eigenvalues EBANDS = -2485.87791899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70230590 eV energy without entropy = -417.70354284 energy(sigma->0) = -417.70271821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.7179553E-04 (-0.8390965E-07) number of electron 674.0000009 magnetization 0.0002553 augmentation part 200.2056701 magnetization 0.0011379 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.251839 electrons x Angstroem Tr[quadrupol] -14415.091313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001855 eV added-field ion interaction -17.987181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22151E-03 rms(broyden)= 0.21994E-03 rms(prec ) = 0.23947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 11.8428 6.4395 4.5591 2.4453 2.4453 1.8157 1.4164 1.4164 1.6183 1.6183 1.2979 1.0235 1.0156 0.8430 0.6924 0.5794 0.5794 0.6192 0.5825 0.4951 0.4487 0.1134 0.3909 0.3762 0.1727 0.1727 0.1651 0.1667 0.3471 0.2178 0.3195 0.3091 0.3040 0.2324 0.2392 0.2473 0.2863 0.2705 0.2600 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.66318934 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.71118117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64157023 PAW double counting = 61841.96693198 -60220.63814326 entropy T*S EENTRO = 0.00123753 eigenvalues EBANDS = -2484.81019002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70237769 eV energy without entropy = -417.70361522 energy(sigma->0) = -417.70279020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) :-0.3080380E-04 (-0.5351060E-07) number of electron 674.0000009 magnetization 0.0006628 augmentation part 200.2055993 magnetization 0.0008584 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.252242 electrons x Angstroem Tr[quadrupol] -14415.097410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001861 eV added-field ion interaction -18.016004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12862E-03 rms(broyden)= 0.12592E-03 rms(prec ) = 0.14390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 11.8868 6.3459 4.9638 3.0117 2.2844 1.8007 1.8007 1.6581 1.4428 1.4428 1.1898 1.1898 1.0182 0.8349 0.5715 0.5715 0.6908 0.6876 0.5821 0.5068 0.4787 0.1151 0.4243 0.3901 0.3766 0.1728 0.1728 0.1652 0.1667 0.3454 0.2161 0.3183 0.3081 0.3046 0.2324 0.2863 0.2392 0.2474 0.2704 0.2595 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.63435982 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.89107392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64195272 PAW double counting = 61841.99385428 -60220.66501933 entropy T*S EENTRO = 0.00123663 eigenvalues EBANDS = -2484.60192638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70240850 eV energy without entropy = -417.70364513 energy(sigma->0) = -417.70282071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3050 total energy-change (2. order) :-0.3309784E-04 (-0.3847646E-07) number of electron 674.0000009 magnetization 0.0000833 augmentation part 200.2055812 magnetization 0.0001341 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.252404 electrons x Angstroem Tr[quadrupol] -14415.100154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction -18.027560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98719E-04 rms(broyden)= 0.95185E-04 rms(prec ) = 0.11594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 11.9551 6.0311 5.4911 3.4262 2.2756 1.8482 1.8482 1.7514 1.4830 1.4830 1.2418 1.2418 1.0350 0.8121 0.8121 0.5845 0.5845 0.6755 0.5852 0.5852 0.4896 0.1156 0.4380 0.3918 0.1727 0.1727 0.1652 0.1667 0.3788 0.3587 0.3351 0.2163 0.3184 0.3080 0.2326 0.2392 0.2470 0.2953 0.2579 0.2855 0.2705 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.62280137 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.97018022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64207444 PAW double counting = 61841.99634151 -60220.66747235 entropy T*S EENTRO = 0.00123808 eigenvalues EBANDS = -2484.51145209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70244159 eV energy without entropy = -417.70367967 energy(sigma->0) = -417.70285429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3166 total energy-change (2. order) :-0.2384863E-04 (-0.3542994E-07) number of electron 674.0000009 magnetization 0.0003995 augmentation part 200.2056000 magnetization 0.0005645 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.251625 electrons x Angstroem Tr[quadrupol] -14415.558216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001852 eV added-field ion interaction -8.962862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71471E-03 rms(broyden)= 0.71419E-03 rms(prec ) = 0.10341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 11.9040 7.1335 5.2999 3.4641 2.2752 1.9261 1.9261 1.7524 1.4988 1.4988 1.2381 1.2381 1.0458 1.0337 0.8168 0.0171 0.6796 0.6796 0.5674 0.5674 0.5832 0.5832 0.4903 0.4142 0.1705 0.1705 0.1652 0.1667 0.3913 0.3802 0.3451 0.2174 0.3268 0.3181 0.3072 0.2951 0.2309 0.2805 0.2711 0.2711 0.2392 0.2514 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68751152 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.98343099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64204900 PAW double counting = 61841.99143815 -60220.66261480 entropy T*S EENTRO = 0.00123983 eigenvalues EBANDS = -2493.56286584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70246544 eV energy without entropy = -417.70370528 energy(sigma->0) = -417.70287872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2428 total energy-change (2. order) : 0.1428336E-05 (-0.8175852E-08) number of electron 674.0000009 magnetization 0.0003995 augmentation part 200.2056000 magnetization 0.0005645 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.251394 electrons x Angstroem Tr[quadrupol] -14415.786775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001849 eV added-field ion interaction -4.454251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19612531 Ewald energy TEWEN = 350776.23357436 -Hartree energ DENC = -400722.98126173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64204250 PAW double counting = 61841.99219719 -60220.66336355 entropy T*S EENTRO = 0.00124033 eigenvalues EBANDS = -2498.07365173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70246401 eV energy without entropy = -417.70370434 energy(sigma->0) = -417.70287746 -------------------------------------------------------------------------------------------------------- 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 -73.7757 2 -73.7729 3 -73.7813 4 -73.7659 5 -73.7762 6 -73.7524 7 -73.7718 8 -73.7714 9 -73.7602 10 -73.7697 11 -73.7707 12 -73.7745 13 -73.7583 14 -73.7675 15 -73.7703 16 -73.7553 17 -74.2925 18 -74.2864 19 -74.2964 20 -74.2852 21 -74.2877 22 -74.2888 23 -74.2843 24 -74.2684 25 -74.2927 26 -74.2980 27 -74.2831 28 -74.2745 29 -74.3023 30 -74.2964 31 -74.2653 32 -74.3002 33 -74.3024 34 -74.2742 35 -74.3151 36 -74.2918 37 -74.2807 38 -74.2911 39 -74.2877 40 -74.2876 41 -74.2884 42 -74.3048 43 -74.2975 44 -74.2842 45 -74.2818 46 -74.2911 47 -74.2934 48 -74.2812 49 -73.9195 50 -73.7488 51 -73.9717 52 -73.7618 53 -73.7790 54 -73.7936 55 -73.7806 56 -73.8022 57 -73.7605 58 -73.7751 59 -73.7882 60 -73.7862 61 -73.8095 62 -73.7615 63 -73.8106 64 -73.8037 65 -41.3438 66 -41.1158 67 -39.8525 68 -40.2717 69 -77.7065 70 -76.7877 71 -76.7367 72 -76.7345 73 -95.0154 E-fermi : -0.1235 XC(G=0): -5.1605 alpha+bet : -5.3904 Fermi energy: -0.1234751803 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6847 1.00000 2 -22.3794 1.00000 3 -21.2050 1.00000 4 -21.1696 1.00000 5 -10.6759 1.00000 6 -10.0374 1.00000 7 -9.7210 1.00000 8 -9.2367 1.00000 9 -8.3656 1.00000 10 -7.8931 1.00000 11 -7.8846 1.00000 12 -7.8808 1.00000 13 -7.8789 1.00000 14 -7.8767 1.00000 15 -7.8721 1.00000 16 -7.4559 1.00000 17 -7.2514 1.00000 18 -7.1965 1.00000 19 -6.9616 1.00000 20 -6.9538 1.00000 21 -6.9476 1.00000 22 -6.8717 1.00000 23 -6.8165 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) -37.64986 E6 (eV) : -19.9007 E8 (eV) : -17.7491 % 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 386460.66797385644.45787************ -281.90155 128.02021 173.44182 Hartree396686.20493396034.77500************ -146.39961 106.16957 180.35419 E(xc) -2990.51545 -2991.18504 -3010.51722 -0.52234 0.09205 -0.11396 Local ************************801132.87068 405.28029 -228.77514 -353.85956 n-local 306.74219 306.87022 241.45058 -0.65631 -0.52424 -0.70995 augment 3335.77240 3336.62937 3452.03986 0.92756 -0.79817 -0.10558 Kinetic 9847.79566 9853.84572 10184.18118 22.59547 -4.76974 0.79614 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62070 -39.55278 -26.60331 0.00907 -0.01072 -0.03683 ------------------------------------------------------------------------------------- Total -65.22392 -65.63100 -0.32637 -0.66741 -0.59617 -0.23374 in kB -33.78971 -34.00060 -0.16908 -0.34576 -0.30885 -0.12109 external pressure = -22.65 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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0.597E+01 -.222E+01 -.192E-03 0.673E-04 -.942E-02 ----------------------------------------------------------------------------------------------- -.320E+02 0.109E+02 -.234E+01 -.284E-12 -.284E-13 0.277E-10 0.320E+02 -.109E+02 0.186E+00 -.188E-02 -.461E-03 0.217E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05126 6.38759 29.04996 -0.000752 -0.000974 0.002140 9.66659 8.78551 29.04765 -0.000677 0.001513 -0.001748 8.28192 6.38780 29.05140 0.002063 0.002094 0.002746 6.89496 8.78749 29.04513 0.000339 0.000710 -0.001821 12.43870 3.98494 0.00136 0.000757 0.001464 0.010957 11.05217 1.58616 29.04805 0.000113 0.003494 0.009351 9.66710 3.98540 29.04657 0.001714 0.000738 0.002782 2.73712 1.58724 0.00089 0.004779 0.002542 0.016825 15.20978 8.78842 29.04811 -0.001997 0.002427 -0.008564 13.82299 6.38724 29.05185 -0.003196 -0.002791 0.002081 12.43825 8.78688 29.04710 -0.000022 -0.000629 -0.001331 5.50968 6.38748 0.00017 -0.000896 0.001927 -0.004464 8.28221 1.58478 29.04817 0.001849 -0.000169 0.004961 6.89545 3.98579 29.05198 -0.001268 -0.001545 -0.008658 5.50877 1.58468 0.00040 -0.005355 -0.000490 0.009087 4.12229 3.98572 29.05087 -0.003488 -0.002203 0.016409 12.43806 7.18292 2.29315 -0.001631 0.000469 -0.015687 11.05437 4.78459 2.29200 -0.002379 0.000999 -0.007833 9.66734 7.18454 2.29861 0.004378 -0.000018 -0.016921 13.82841 4.78144 2.30422 -0.000016 0.000098 -0.002575 11.05127 9.58529 2.29279 0.001903 -0.003100 -0.012881 4.12412 2.38928 2.30675 0.006137 -0.001961 0.010107 8.28343 9.58722 2.28961 0.004652 -0.004973 -0.009292 12.45024 2.38993 2.30484 -0.002626 -0.004397 -0.010553 8.28116 4.78480 2.29179 0.009139 -0.006422 -0.029255 6.89656 7.18483 2.29352 0.003347 0.006003 -0.032510 5.50719 4.78282 2.29740 0.003735 -0.000107 -0.026409 15.20973 7.18054 2.29105 -0.002736 0.008649 -0.024916 9.66918 2.38463 2.29404 0.004562 0.000387 -0.015530 13.82434 9.58700 2.29281 0.000641 0.003398 -0.017938 6.88933 2.38663 2.29409 0.006999 -0.008882 -0.019040 16.59855 9.58825 2.28992 0.002293 0.013364 -0.027269 5.50205 3.18276 4.56351 -0.010240 0.011357 -0.010225 4.12613 5.58130 4.55868 0.003247 -0.007631 -0.009149 2.75644 3.18843 4.59202 -0.002276 0.008700 0.003930 12.43615 5.57888 4.55215 0.001378 0.004890 -0.014276 6.89878 0.78189 4.55024 -0.007753 0.005605 -0.017429 11.05599 7.98142 4.55011 0.002142 -0.000295 -0.018989 4.12335 0.77579 4.55337 -0.003261 -0.001260 -0.009790 13.82796 7.98540 4.54331 0.003571 0.003847 -0.028433 9.66720 5.57626 4.55510 0.006933 -0.004938 -0.024237 8.28554 3.17372 4.54056 0.006807 -0.005651 -0.037743 6.90211 5.58493 4.54430 0.003727 0.018055 -0.051522 11.05820 3.17717 4.54848 0.014394 -0.002129 -0.013811 8.27972 7.98196 4.55060 0.002757 0.014060 -0.028978 1.35331 0.78317 4.54854 0.014108 0.013204 -0.010183 5.50773 7.98965 4.53821 -0.000957 0.022456 -0.046552 9.66965 0.78133 4.55373 0.009611 0.007200 -0.023640 6.91189 3.96853 6.78802 -0.016445 0.015603 -0.016920 5.51327 1.55664 6.84402 -0.014449 -0.000003 0.025310 4.11841 3.99221 6.90591 -0.052857 -0.008295 0.059276 8.28775 1.56731 6.85772 -0.000637 -0.003378 0.012199 5.52525 6.40576 6.81618 -0.015206 0.019473 0.001856 15.21209 8.77938 6.84915 0.002301 0.018050 0.013545 13.81220 6.39276 6.83075 -0.006279 0.025227 0.032868 12.44052 8.77469 6.84644 -0.004859 0.004578 0.025770 2.73494 1.55917 6.84992 0.003865 0.017697 0.050797 12.42447 3.97517 6.84962 -0.004026 0.011797 0.045468 11.05362 1.57254 6.84926 0.007593 0.007979 0.030290 9.67707 3.97412 6.85207 0.010263 0.003612 0.002796 9.66798 8.76905 6.84748 0.005056 0.018385 0.031928 8.29342 6.37914 6.86472 0.018701 0.032793 -0.038507 6.89959 8.77521 6.84581 0.005000 0.021751 0.017320 11.04950 6.37473 6.84985 0.013101 0.013355 0.030412 7.60737 3.54037 9.40361 0.461994 -0.598440 -0.238367 7.55959 5.06535 9.18051 0.407211 0.633892 -0.226671 5.34322 4.37664 9.34894 -0.045681 -0.037998 -0.081578 4.15660 5.39653 9.30819 -0.055566 -0.274611 -0.119761 7.00864 4.29685 9.39662 -0.577810 -0.297187 0.222116 4.36116 4.43793 9.21441 -0.301124 0.081324 0.071878 8.69496 4.31177 11.62557 0.406973 -0.083758 0.148794 6.55794 5.51940 11.95025 -0.272166 0.383131 0.245551 7.28474 4.27518 11.94246 -0.051501 -0.104066 0.202404 ----------------------------------------------------------------------------------- total drift: 0.000267 0.000378 0.010731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3523207894 eV energy without entropy= -455.3535611203 energy(sigma->0) = -455.35273423 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.203 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 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.200 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.276 7.195 7.836 34 0.365 0.273 7.199 7.838 35 0.366 0.274 7.191 7.831 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.366 0.273 7.198 7.836 47 0.366 0.274 7.199 7.840 48 0.366 0.273 7.199 7.838 49 0.370 0.227 7.211 7.808 50 0.374 0.213 7.210 7.797 51 0.352 0.226 7.182 7.760 52 0.376 0.215 7.206 7.798 53 0.377 0.217 7.216 7.811 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.207 7.793 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.217 7.209 7.805 63 0.377 0.217 7.199 7.793 64 0.377 0.217 7.200 7.794 65 1.178 0.651 0.367 2.196 66 1.167 0.650 0.363 2.180 67 1.154 0.714 0.348 2.215 68 1.162 0.615 0.344 2.121 69 0.147 0.646 0.000 0.793 70 0.147 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.780 73 0.520 0.700 0.114 1.334 -------------------------------------------------- tot 29.47 21.50 462.37 513.33 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): 4672.050 User time (sec): 4472.167 System time (sec): 199.883 Elapsed time (sec): 4676.720 Maximum memory used (kb): 216356. Average memory used (kb): N/A Minor page faults: 400330 Major page faults: 9 Voluntary context switches: 3328