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 2024.09.18 15:04:31 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 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.80 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79 19 2.80 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 3 2.77 9 2.77 32 2.79 23 2.79 26 2.80 5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.79 32 2.79 24 2.81 7 0.664 0.415 0.000- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.80 25 2.80 8 0.164 0.165 0.000- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80 22 2.80 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 24 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.80 22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.79 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.79 3 2.79 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.79 3 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 28 2.77 33 2.77 31 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 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 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.80 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.79 13 2.79 11 2.80 31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78 24 2.78 9 2.79 4 2.79 6 2.79 33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78 44 2.78 58 2.79 57 2.79 51 2.80 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 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- 25 2.76 18 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 49 2.77 37 2.77 48 2.77 44 2.77 41 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.78 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.77 53 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80 33 2.80 51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 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 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79 39 2.79 58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 51 2.79 35 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.76 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.500 0.366 0.326- 69 0.99 66 1.60 67 2.39 66 0.415 0.530 0.316- 69 0.96 65 1.60 67 2.31 49 2.71 62 2.76 67 0.255 0.457 0.323- 70 0.98 68 1.55 66 2.31 65 2.39 68 0.096 0.562 0.321- 70 0.97 67 1.55 69 0.409 0.453 0.329- 66 0.96 65 0.99 70 0.165 0.465 0.315- 68 0.97 67 0.98 71 0.558 0.446 0.396- 72 0.299 0.574 0.411- 73 0.436 0.445 0.406- 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) 0.664294280 0.665216560 0.000168730 0.414406790 0.915078240 0.000142130 0.414398030 0.665193100 0.000186830 0.164357680 0.915202080 0.000084250 0.914375130 0.415076010 0.000202310 0.914329610 0.165130050 0.000098710 0.664404590 0.415108740 0.000100210 0.164307160 0.165169620 0.000189830 0.914297170 0.915272860 0.000141080 0.914287730 0.665241380 0.000186580 0.664359260 0.915157220 0.000115300 0.164356310 0.665214470 0.000204590 0.664498810 0.165068180 0.000115030 0.414447220 0.415123830 0.000205350 0.414445040 0.165087130 0.000195690 0.164365140 0.415137250 0.000144160 0.747792790 0.748252990 0.078993400 0.747843520 0.498430320 0.078952960 0.497769540 0.748375350 0.079100790 0.998167050 0.498215430 0.079230230 0.497638910 0.998385770 0.078980880 0.247528570 0.248792260 0.079206490 0.247831580 0.998495030 0.078920930 0.998176740 0.248797520 0.079205680 0.497657910 0.498519260 0.078982870 0.247797920 0.748400410 0.079007260 0.247560230 0.498277150 0.079176780 0.997989070 0.747952600 0.079020150 0.747918030 0.248326810 0.078972180 0.747755850 0.998488640 0.078983980 0.497236590 0.248632420 0.079044290 0.997784690 0.998457310 0.078947250 0.330645900 0.331458480 0.156873540 0.081629480 0.581072890 0.156845840 0.082408840 0.331916350 0.157480970 0.831322060 0.581115500 0.156489190 0.581661710 0.081406980 0.156384650 0.581592320 0.831212500 0.156450100 0.331549970 0.080906350 0.156462590 0.831563050 0.831402810 0.156291550 0.581553090 0.580866630 0.156562030 0.581931950 0.330775510 0.156219380 0.331511670 0.581430020 0.156505900 0.831732860 0.330979770 0.156369320 0.331283670 0.831216600 0.156475430 0.081179770 0.081390200 0.156325600 0.081038880 0.831523230 0.156294860 0.831454340 0.081291750 0.156592430 0.417426070 0.413267490 0.234380570 0.416663070 0.161926100 0.235372820 0.164766770 0.414235090 0.237118880 0.665714960 0.163498040 0.235959150 0.165211570 0.666299080 0.235043960 0.914902360 0.914233580 0.235594980 0.913101130 0.665382630 0.235150280 0.665296940 0.913719790 0.235547460 0.165489590 0.162027590 0.235455950 0.913634200 0.413880330 0.235511140 0.915172860 0.163708680 0.235636330 0.665737130 0.413737270 0.235802830 0.415541860 0.913171700 0.235582350 0.415748280 0.663884770 0.236200160 0.165388910 0.913759670 0.235522000 0.664855410 0.663854890 0.235664390 0.500462170 0.366055450 0.326322000 0.415471540 0.529952180 0.316414880 0.254590670 0.456786800 0.323155900 0.095928650 0.562166560 0.321369500 0.409382190 0.453145430 0.329018530 0.164807290 0.465246820 0.315390930 0.557752070 0.445533180 0.396492190 0.298954940 0.574294820 0.410722360 0.435725070 0.445309920 0.405521560 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) 0.66429428 0.66521656 0.00016873 0.41440679 0.91507824 0.00014213 0.41439803 0.66519310 0.00018683 0.16435768 0.91520208 0.00008425 0.91437513 0.41507601 0.00020231 0.91432961 0.16513005 0.00009871 0.66440459 0.41510874 0.00010021 0.16430716 0.16516962 0.00018983 0.91429717 0.91527286 0.00014108 0.91428773 0.66524138 0.00018658 0.66435926 0.91515722 0.00011530 0.16435631 0.66521447 0.00020459 0.66449881 0.16506818 0.00011503 0.41444722 0.41512383 0.00020535 0.41444504 0.16508713 0.00019569 0.16436514 0.41513725 0.00014416 0.74779279 0.74825299 0.07899340 0.74784352 0.49843032 0.07895296 0.49776954 0.74837535 0.07910079 0.99816705 0.49821543 0.07923023 0.49763891 0.99838577 0.07898088 0.24752857 0.24879226 0.07920649 0.24783158 0.99849503 0.07892093 0.99817674 0.24879752 0.07920568 0.49765791 0.49851926 0.07898287 0.24779792 0.74840041 0.07900726 0.24756023 0.49827715 0.07917678 0.99798907 0.74795260 0.07902015 0.74791803 0.24832681 0.07897218 0.74775585 0.99848864 0.07898398 0.49723659 0.24863242 0.07904429 0.99778469 0.99845731 0.07894725 0.33064590 0.33145848 0.15687354 0.08162948 0.58107289 0.15684584 0.08240884 0.33191635 0.15748097 0.83132206 0.58111550 0.15648919 0.58166171 0.08140698 0.15638465 0.58159232 0.83121250 0.15645010 0.33154997 0.08090635 0.15646259 0.83156305 0.83140281 0.15629155 0.58155309 0.58086663 0.15656203 0.58193195 0.33077551 0.15621938 0.33151167 0.58143002 0.15650590 0.83173286 0.33097977 0.15636932 0.33128367 0.83121660 0.15647543 0.08117977 0.08139020 0.15632560 0.08103888 0.83152323 0.15629486 0.83145434 0.08129175 0.15659243 0.41742607 0.41326749 0.23438057 0.41666307 0.16192610 0.23537282 0.16476677 0.41423509 0.23711888 0.66571496 0.16349804 0.23595915 0.16521157 0.66629908 0.23504396 0.91490236 0.91423358 0.23559498 0.91310113 0.66538263 0.23515028 0.66529694 0.91371979 0.23554746 0.16548959 0.16202759 0.23545595 0.91363420 0.41388033 0.23551114 0.91517286 0.16370868 0.23563633 0.66573713 0.41373727 0.23580283 0.41554186 0.91317170 0.23558235 0.41574828 0.66388477 0.23620016 0.16538891 0.91375967 0.23552200 0.66485541 0.66385489 0.23566439 0.50046217 0.36605545 0.32632200 0.41547154 0.52995218 0.31641488 0.25459067 0.45678680 0.32315590 0.09592865 0.56216656 0.32136950 0.40938219 0.45314543 0.32901853 0.16480729 0.46524682 0.31539093 0.55775207 0.44553318 0.39649219 0.29895494 0.57429482 0.41072236 0.43572507 0.44530992 0.40552156 position of ions in cartesian coordinates (Angst): 11.05255855 6.38710128 0.00490201 9.66717669 8.78615740 0.00412922 8.28185386 6.38687603 0.00542786 6.89559380 8.78734645 0.00244767 12.43853828 3.98536758 0.00587759 11.05247075 1.58550225 0.00286776 9.66732143 3.98568184 0.00291134 2.73726647 1.58588218 0.00551502 15.21049003 8.78802605 0.00409871 13.82434843 6.38733959 0.00542060 12.43881246 8.78691573 0.00334974 5.50978487 6.38708121 0.00594383 8.28227877 1.58490820 0.00334190 6.89615281 3.98582673 0.00596591 5.51006277 1.58509015 0.00568527 4.12359228 3.98595558 0.00418820 12.43860643 7.18437862 2.29494870 11.05428946 4.78569706 2.29377382 9.66730204 7.18555346 2.29806864 13.82841008 4.78363379 2.30182918 11.05177395 9.58603771 2.29458497 4.12349179 2.38878804 2.30113948 8.28279083 9.58708678 2.29284327 12.44588188 2.38883854 2.30111595 8.28099975 4.78655102 2.29464278 6.89603070 7.18579408 2.29535137 5.50684974 4.78422639 2.30027633 15.21084228 7.18149441 2.29572585 9.66867932 2.38431900 2.29433221 13.82536562 9.58702542 2.29467503 6.89109348 2.38725333 2.29642718 16.59723660 9.58672461 2.29360793 5.50326132 3.18251079 4.55755452 4.12616619 5.57919274 4.55674976 2.75362013 3.18690705 4.57520182 12.43816879 5.57960186 4.54638822 6.90010050 0.78163211 4.54335108 11.05584037 7.98091741 4.54525256 4.12436152 0.77682530 4.54561543 13.82829574 7.98274468 4.54064630 9.66762569 5.57721232 4.54850440 8.28545853 3.17595323 4.53854959 6.89856468 5.58262173 4.54687369 11.05610845 3.17791444 4.54290571 8.28071621 7.98095677 4.54598846 1.35121444 0.78147100 4.54163554 5.50797713 7.98390089 4.54074247 9.66888755 0.78052573 4.54938759 6.91888849 3.96800301 6.80932059 5.51713083 1.55473941 6.83814784 4.12304403 3.97729346 6.88887509 8.28705811 1.56983245 6.85518214 5.52527953 6.39749514 6.82859367 15.21143851 8.77804736 6.84460212 13.81197573 6.38869581 6.83168252 12.44124010 8.77311419 6.84322155 2.73295827 1.55571387 6.84056297 12.42369547 3.97388722 6.84216637 11.05394049 1.57185492 6.84580344 9.67449249 3.97251362 6.85064067 9.66919228 8.76785168 6.84423519 8.28957128 6.37431405 6.86218406 6.89903102 8.77349710 6.84248188 11.05123140 6.37402716 6.84661865 7.57778383 3.51469487 9.48044077 7.54405452 5.08835536 9.19261505 5.35479586 4.38585527 9.38845794 4.17989336 5.39766291 9.33655871 7.05076815 4.35089252 9.55878147 4.40627423 4.46708446 9.16286684 8.65353200 4.27780322 11.51905396 6.49805786 5.51411285 11.93247470 7.29939326 4.27565958 11.78137892 -------------------------------------------------------------------------------------------------------- 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) : 0.4227769E+04 (-0.2538868E+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 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.038635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010525 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170007 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401964.63362595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23825766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00282094 eigenvalues EBANDS = 2462.25225525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.76934811 eV energy without entropy = 4227.77216905 energy(sigma->0) = 4227.77028842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4331372E+04 (-0.3934986E+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 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.038635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010525 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170007 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401964.63362595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23825766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00255630 eigenvalues EBANDS = -1869.11965668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.60229918 eV energy without entropy = -103.59974288 energy(sigma->0) = -103.60144708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227138E+03 (-0.3019293E+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 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.038635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010525 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170007 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401964.63362595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23825766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01370969 eigenvalues EBANDS = -2191.84968026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.31605677 eV energy without entropy = -426.32976646 energy(sigma->0) = -426.32062666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8557717E+01 (-0.8447595E+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 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.038635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010525 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170007 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401964.63362595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23825766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01507448 eigenvalues EBANDS = -2200.40876194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87377366 eV energy without entropy = -434.88884814 energy(sigma->0) = -434.87879849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2851951E+00 (-0.2844639E+00) number of electron 674.0000007 magnetization 69.8795827 augmentation part 188.3877557 magnetization 53.6153122 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.038635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10121E+02 rms(broyden)= 0.10120E+02 rms(prec ) = 0.10195E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170007 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401964.63362595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23825766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01502134 eigenvalues EBANDS = -2200.69390395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15896881 eV energy without entropy = -435.17399015 energy(sigma->0) = -435.16397592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4721851E+02 (-0.1089486E+02) number of electron 674.0000008 magnetization 67.0113260 augmentation part 199.5169957 magnetization 50.7678838 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.778714 electrons x Angstroem Tr[quadrupol] -14408.429965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017740 eV added-field ion interaction 37.063779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72474E+01 rms(broyden)= 0.72467E+01 rms(prec ) = 0.77342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.69826408 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401115.41974014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.22010911 PAW double counting = 52207.71448534 -50499.78402075 entropy T*S EENTRO = 0.01843045 eigenvalues EBANDS = -2954.80964160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.94045517 eV energy without entropy = -387.95888562 energy(sigma->0) = -387.94659865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11301 total energy-change (2. order) :-0.3970786E+03 (-0.4266387E+02) number of electron 674.0000007 magnetization 65.4238733 augmentation part 182.0814324 magnetization 46.5645673 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.408867 electrons x Angstroem Tr[quadrupol] -14421.394937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.201616 eV added-field ion interaction -247.672273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14826E+02 rms(broyden)= 0.14826E+02 rms(prec ) = 0.19666E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6226 1.0914 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1104.77833607 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -402004.14639370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04641409 PAW double counting = 56357.12174008 -54683.42213323 entropy T*S EENTRO = 0.00549793 eigenvalues EBANDS = -2135.82418450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -785.01906494 eV energy without entropy = -785.02456286 energy(sigma->0) = -785.02089758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) : 0.2871218E+03 (-0.1124451E+02) number of electron 674.0000008 magnetization 62.6603323 augmentation part 195.9661473 magnetization 50.1945933 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.258521 electrons x Angstroem Tr[quadrupol] -14424.962902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.149228 eV added-field ion interaction 87.281122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91351E+01 rms(broyden)= 0.91348E+01 rms(prec ) = 0.10350E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6400 1.4229 0.3327 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.78411889 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401732.86230232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96382670 PAW double counting = 58422.16708974 -56773.29751461 entropy T*S EENTRO = -0.02170326 eigenvalues EBANDS = -2431.05246843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.89729497 eV energy without entropy = -497.87559171 energy(sigma->0) = -497.89006055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.8261727E+02 (-0.7060530E+01) number of electron 674.0000008 magnetization 60.1757802 augmentation part 200.3656551 magnetization 49.3150739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.491876 electrons x Angstroem Tr[quadrupol] -14402.774160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007078 eV added-field ion interaction -21.943818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56627E+01 rms(broyden)= 0.56624E+01 rms(prec ) = 0.75362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.7072 0.6456 0.3770 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.70132936 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401108.00379158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61389461 PAW double counting = 61172.81576810 -59552.90309939 entropy T*S EENTRO = -0.01864906 eigenvalues EBANDS = -2839.90713426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28002388 eV energy without entropy = -415.26137483 energy(sigma->0) = -415.27380753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.3588604E+02 (-0.3938046E+01) number of electron 674.0000008 magnetization 58.2549531 augmentation part 200.1678848 magnetization 42.9000810 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.912449 electrons x Angstroem Tr[quadrupol] -14426.932915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107000 eV added-field ion interaction -62.495017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34691E+01 rms(broyden)= 0.34687E+01 rms(prec ) = 0.47394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.8821 0.5768 0.5768 0.3818 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.05020836 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401673.08450617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.13754253 PAW double counting = 61559.08005655 -59932.28180153 entropy T*S EENTRO = 0.01548203 eigenvalues EBANDS = -2207.73262460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.39398450 eV energy without entropy = -379.40946654 energy(sigma->0) = -379.39914518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.1225013E+02 (-0.2219069E+01) number of electron 674.0000008 magnetization 56.6543782 augmentation part 200.2867986 magnetization 41.0991551 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.029424 electrons x Angstroem Tr[quadrupol] -14434.644146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.049291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46518E+01 rms(broyden)= 0.46513E+01 rms(prec ) = 0.61053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6805 2.1487 0.7034 0.4360 0.4360 0.1280 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70149081 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401792.88367423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32641194 PAW double counting = 62166.26643304 -60542.98039375 entropy T*S EENTRO = -0.01920675 eigenvalues EBANDS = -2159.47683624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64411685 eV energy without entropy = -391.62491010 energy(sigma->0) = -391.63771460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9916 total energy-change (2. order) : 0.1620900E+02 (-0.6314453E+00) number of electron 674.0000008 magnetization 55.8980703 augmentation part 200.5701611 magnetization 40.3862731 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.229347 electrons x Angstroem Tr[quadrupol] -14428.727402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001539 eV added-field ion interaction 9.547468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28174E+01 rms(broyden)= 0.28173E+01 rms(prec ) = 0.35123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 1.9911 0.6633 0.6633 0.4181 0.4181 0.1275 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.19815451 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401676.10681848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37619047 PAW double counting = 62883.74092188 -61268.43555146 entropy T*S EENTRO = -0.00524017 eigenvalues EBANDS = -2259.62442908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.43511400 eV energy without entropy = -375.42987384 energy(sigma->0) = -375.43336728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.1634971E+01 (-0.3389646E+00) number of electron 674.0000008 magnetization 54.9263158 augmentation part 201.0802029 magnetization 38.3752788 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.366690 electrons x Angstroem Tr[quadrupol] -14422.928477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003934 eV added-field ion interaction 10.888621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21344E+01 rms(broyden)= 0.21343E+01 rms(prec ) = 0.27423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6246 2.0604 0.6223 0.6223 0.5803 0.1276 0.3689 0.3689 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.53691297 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401543.10470099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74469821 PAW double counting = 62486.84807857 -60867.79518112 entropy T*S EENTRO = -0.00100408 eigenvalues EBANDS = -2395.45060505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.80014316 eV energy without entropy = -373.79913908 energy(sigma->0) = -373.79980847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1071095E+01 (-0.1694131E+00) number of electron 674.0000008 magnetization 53.3901089 augmentation part 201.0420057 magnetization 37.8316078 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.377501 electrons x Angstroem Tr[quadrupol] -14419.053478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004169 eV added-field ion interaction 14.588628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12873E+01 rms(broyden)= 0.12872E+01 rms(prec ) = 0.13525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.1270 0.7818 0.7818 0.5993 0.3868 0.3868 0.1276 0.2987 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.23668460 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401466.10014481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.51433357 PAW double counting = 62654.77600469 -61037.11167731 entropy T*S EENTRO = -0.01465377 eigenvalues EBANDS = -2472.59344317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87123788 eV energy without entropy = -374.85658411 energy(sigma->0) = -374.86635329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.5220098E+01 (-0.1252959E+00) number of electron 674.0000008 magnetization 51.1570363 augmentation part 201.0528366 magnetization 35.5837728 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.391201 electrons x Angstroem Tr[quadrupol] -14415.512611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004477 eV added-field ion interaction 11.616459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16032E+01 rms(broyden)= 0.16031E+01 rms(prec ) = 0.19679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6459 2.0265 0.8846 0.8846 0.6496 0.6496 0.3830 0.3830 0.1276 0.2354 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.26420753 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401418.08192008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12528096 PAW double counting = 62849.50972575 -61233.23828567 entropy T*S EENTRO = -0.01514161 eigenvalues EBANDS = -2518.07686063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.09133542 eV energy without entropy = -380.07619382 energy(sigma->0) = -380.08628822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.3374644E+01 (-0.1438503E+00) number of electron 674.0000008 magnetization 49.0375407 augmentation part 200.6026989 magnetization 33.6303876 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.321900 electrons x Angstroem Tr[quadrupol] -14417.325492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003031 eV added-field ion interaction 8.598196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13803E+01 rms(broyden)= 0.13803E+01 rms(prec ) = 0.16966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 1.7064 1.4093 1.0483 0.6954 0.6954 0.4246 0.3645 0.3645 0.1276 0.2600 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24738951 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401483.61896059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.44391487 PAW double counting = 62763.86905346 -61144.68271392 entropy T*S EENTRO = -0.01535052 eigenvalues EBANDS = -2454.13097095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46597981 eV energy without entropy = -383.45062928 energy(sigma->0) = -383.46086296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.3583599E+01 (-0.1293295E+00) number of electron 674.0000008 magnetization 46.1974301 augmentation part 200.2689804 magnetization 30.7026118 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.236657 electrons x Angstroem Tr[quadrupol] -14419.167084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction 6.321289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99239E+00 rms(broyden)= 0.99237E+00 rms(prec ) = 0.11840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 1.8726 1.8726 1.0153 0.6767 0.6767 0.6660 0.3647 0.3647 0.1276 0.2652 0.2341 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97187610 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401538.98051685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71835264 PAW double counting = 62672.52573119 -61051.16347705 entropy T*S EENTRO = -0.00330467 eigenvalues EBANDS = -2399.53989898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.04957929 eV energy without entropy = -387.04627462 energy(sigma->0) = -387.04847773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.3886564E+01 (-0.1089328E+00) number of electron 674.0000008 magnetization 44.1557178 augmentation part 200.1791661 magnetization 29.4166538 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.266841 electrons x Angstroem Tr[quadrupol] -14419.747609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002083 eV added-field ion interaction 6.331375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71380E+00 rms(broyden)= 0.71378E+00 rms(prec ) = 0.82697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 1.9969 1.9969 1.0539 0.6643 0.6643 0.6870 0.3777 0.3777 0.4136 0.1276 0.2525 0.2525 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98151734 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401556.58779055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.88681326 PAW double counting = 62702.77204869 -61081.53161544 entropy T*S EENTRO = -0.00416579 eigenvalues EBANDS = -2382.87460920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.93614338 eV energy without entropy = -390.93197759 energy(sigma->0) = -390.93475478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.3137933E+01 (-0.6602015E-01) number of electron 674.0000008 magnetization 40.7335231 augmentation part 200.2879309 magnetization 26.7594076 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.353785 electrons x Angstroem Tr[quadrupol] -14419.080256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003662 eV added-field ion interaction 16.838797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66459E+00 rms(broyden)= 0.66458E+00 rms(prec ) = 0.77725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.2932 2.0504 0.9837 0.9837 0.7125 0.7125 0.5864 0.3727 0.3727 0.1276 0.3543 0.2568 0.2351 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.48736028 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401530.00847115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.54396587 PAW double counting = 62687.89765405 -61067.06449477 entropy T*S EENTRO = -0.01112944 eigenvalues EBANDS = -2420.34061985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.07407668 eV energy without entropy = -394.06294725 energy(sigma->0) = -394.07036687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) :-0.4177878E+01 (-0.1544974E+00) number of electron 674.0000008 magnetization 38.7263548 augmentation part 200.4851956 magnetization 26.3155960 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.504800 electrons x Angstroem Tr[quadrupol] -14417.401180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007455 eV added-field ion interaction 25.532655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76323E+00 rms(broyden)= 0.76322E+00 rms(prec ) = 0.89034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.4339 1.9876 1.0947 1.0947 0.7234 0.7234 0.5240 0.5240 0.3672 0.3672 0.1276 0.2945 0.2445 0.2445 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.17742508 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401475.60401576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.78388077 PAW double counting = 62600.33661876 -60979.62712036 entropy T*S EENTRO = -0.01650090 eigenvalues EBANDS = -2484.72390063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.25195472 eV energy without entropy = -398.23545382 energy(sigma->0) = -398.24645442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.1751968E+01 (-0.5719507E-01) number of electron 674.0000008 magnetization 36.4430660 augmentation part 200.4968574 magnetization 24.8459791 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.566288 electrons x Angstroem Tr[quadrupol] -14416.918798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009382 eV added-field ion interaction 30.332270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78082E+00 rms(broyden)= 0.78081E+00 rms(prec ) = 0.91763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7403 2.5236 2.0551 1.2343 1.2343 0.6935 0.6935 0.6355 0.6355 0.3685 0.3685 0.1276 0.3405 0.2565 0.2565 0.1935 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.97511390 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401458.08891399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74667709 PAW double counting = 62555.09396835 -60934.24783729 entropy T*S EENTRO = -0.01749841 eigenvalues EBANDS = -2507.88709058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.00392261 eV energy without entropy = -399.98642420 energy(sigma->0) = -399.99808980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.1925934E+01 (-0.5453543E-01) number of electron 674.0000008 magnetization 31.5552262 augmentation part 200.4557746 magnetization 20.8005154 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.605307 electrons x Angstroem Tr[quadrupol] -14416.723280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010719 eV added-field ion interaction 32.422289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76464E+00 rms(broyden)= 0.76463E+00 rms(prec ) = 0.90371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 3.6252 2.2483 1.4476 1.4476 0.6859 0.6859 0.7110 0.7110 0.5760 0.3704 0.3704 0.1276 0.3149 0.2550 0.2374 0.1928 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.06379573 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401450.25185376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.42738143 PAW double counting = 62506.64819317 -60885.56430050 entropy T*S EENTRO = -0.01497211 eigenvalues EBANDS = -2518.65975866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.92985638 eV energy without entropy = -401.91488427 energy(sigma->0) = -401.92486568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12666 total energy-change (2. order) :-0.3450127E+01 (-0.1577890E+00) number of electron 674.0000008 magnetization 25.9472037 augmentation part 200.2964757 magnetization 17.2347991 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.611360 electrons x Angstroem Tr[quadrupol] -14416.967554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010934 eV added-field ion interaction 29.098348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73110E+00 rms(broyden)= 0.73110E+00 rms(prec ) = 0.84433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 4.9861 2.3885 1.5134 1.5134 0.6947 0.6947 0.7285 0.7285 0.6389 0.3696 0.3696 0.3500 0.1276 0.2837 0.2546 0.2384 0.1917 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.73963892 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401451.61618077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.95221722 PAW double counting = 62399.98993839 -60778.37322039 entropy T*S EENTRO = -0.02466819 eigenvalues EBANDS = -2515.46936678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.37998328 eV energy without entropy = -405.35531509 energy(sigma->0) = -405.37176055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12752 total energy-change (2. order) :-0.3066114E+01 (-0.1445260E+00) number of electron 674.0000008 magnetization 25.0435198 augmentation part 200.2000009 magnetization 18.8308919 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.537972 electrons x Angstroem Tr[quadrupol] -14417.937491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008467 eV added-field ion interaction 24.000281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64030E+00 rms(broyden)= 0.64029E+00 rms(prec ) = 0.69641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 5.0079 2.3951 1.5166 1.5166 0.6949 0.6949 0.7299 0.7299 0.6341 0.3696 0.3696 0.3485 0.1276 0.2813 0.2546 0.2385 0.1913 0.1913 0.0280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.64403929 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401458.27681459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53155777 PAW double counting = 62251.92870734 -60629.63506689 entropy T*S EENTRO = -0.02905848 eigenvalues EBANDS = -2505.03111982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.44609705 eV energy without entropy = -408.41703857 energy(sigma->0) = -408.43641089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.7129303E+00 (-0.5708077E-02) number of electron 674.0000008 magnetization 25.2643762 augmentation part 200.1752814 magnetization 19.4822496 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.523335 electrons x Angstroem Tr[quadrupol] -14419.234261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008012 eV added-field ion interaction 43.645898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60970E+00 rms(broyden)= 0.60970E+00 rms(prec ) = 0.65573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 4.9705 2.3799 1.5064 1.5064 0.6951 0.6951 0.7269 0.7269 0.6431 0.3565 0.3695 0.3695 0.3607 0.1276 0.2829 0.2549 0.2407 0.1922 0.2042 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.29011096 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401461.26373985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88331260 PAW double counting = 62229.94936544 -60607.55210310 entropy T*S EENTRO = -0.02860310 eigenvalues EBANDS = -2521.85902861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.15902734 eV energy without entropy = -409.13042424 energy(sigma->0) = -409.14949297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) : 0.2201145E-01 (-0.1066058E-02) number of electron 674.0000008 magnetization 25.7031405 augmentation part 200.1794041 magnetization 19.8015297 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.546707 electrons x Angstroem Tr[quadrupol] -14419.812301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008744 eV added-field ion interaction 55.382204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59892E+00 rms(broyden)= 0.59892E+00 rms(prec ) = 0.64031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8440 4.8769 2.3458 1.4835 1.4835 1.0855 0.6961 0.6961 0.7334 0.7334 0.6337 0.3694 0.3694 0.1276 0.3623 0.3161 0.3161 0.2532 0.2354 0.2246 0.1918 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.02568530 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401460.19397997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88575651 PAW double counting = 62233.34015423 -60610.95556207 entropy T*S EENTRO = -0.02945552 eigenvalues EBANDS = -2534.63127268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13701589 eV energy without entropy = -409.10756037 energy(sigma->0) = -409.12719738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.9838627E-01 (-0.4643055E-03) number of electron 674.0000008 magnetization 27.4347991 augmentation part 200.1872342 magnetization 21.3032917 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.535087 electrons x Angstroem Tr[quadrupol] -14418.752904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008376 eV added-field ion interaction 38.240077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61629E+00 rms(broyden)= 0.61629E+00 rms(prec ) = 0.66893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 4.8613 2.1995 2.3190 1.4676 1.4676 0.6996 0.6996 0.7403 0.7403 0.5602 0.5025 0.5025 0.3705 0.3705 0.1276 0.3278 0.2797 0.2537 0.2382 0.1925 0.1925 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.88392607 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401457.67945221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97517555 PAW double counting = 62239.21790926 -60616.84832877 entropy T*S EENTRO = -0.02948418 eigenvalues EBANDS = -2519.98003367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03862962 eV energy without entropy = -409.00914544 energy(sigma->0) = -409.02880156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) : 0.5405798E+00 (-0.3730097E-02) number of electron 674.0000008 magnetization 32.5828454 augmentation part 200.2064666 magnetization 25.4911399 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.596247 electrons x Angstroem Tr[quadrupol] -14417.702392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010401 eV added-field ion interaction 33.715946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59905E+00 rms(broyden)= 0.59905E+00 rms(prec ) = 0.64612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 4.9078 4.5634 2.3167 1.4382 1.4382 0.7006 0.7006 0.7911 0.7911 0.6861 0.6861 0.5848 0.3699 0.3699 0.3545 0.1276 0.2998 0.2590 0.2505 0.2378 0.1931 0.1931 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.35777058 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401448.59718062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50006351 PAW double counting = 62262.89121311 -60640.58087799 entropy T*S EENTRO = -0.02878876 eigenvalues EBANDS = -2524.46190797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49804981 eV energy without entropy = -408.46926106 energy(sigma->0) = -408.48845356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15883 total energy-change (2. order) : 0.2987056E+00 (-0.2144853E-01) number of electron 674.0000008 magnetization 34.9530007 augmentation part 200.2333501 magnetization 25.3896678 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.798737 electrons x Angstroem Tr[quadrupol] -14415.491731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018664 eV added-field ion interaction 30.867380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52488E+00 rms(broyden)= 0.52486E+00 rms(prec ) = 0.53524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 5.2099 4.8231 2.3290 1.4370 1.4370 0.7003 0.7003 0.7914 0.7914 0.6948 0.6948 0.5816 0.3699 0.3699 0.3537 0.1276 0.2952 0.2620 0.2479 0.2376 0.1926 0.1952 0.1752 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.50094093 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401420.42824866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.22142668 PAW double counting = 62297.38043192 -60675.01023194 entropy T*S EENTRO = -0.00948985 eigenvalues EBANDS = -2550.27583157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19934417 eV energy without entropy = -408.18985432 energy(sigma->0) = -408.19618088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12900 total energy-change (2. order) :-0.5043135E+00 (-0.3369454E-02) number of electron 674.0000008 magnetization 25.7925589 augmentation part 200.2374379 magnetization 15.6512701 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.858516 electrons x Angstroem Tr[quadrupol] -14414.359142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021563 eV added-field ion interaction 25.493110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59779E+00 rms(broyden)= 0.59779E+00 rms(prec ) = 0.60595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 6.0460 2.1870 1.9864 1.9864 1.4040 1.4040 0.9337 0.9337 0.6981 0.6981 0.6770 0.6770 0.5760 0.3699 0.3699 0.4125 0.1276 0.3298 0.3079 0.2379 0.2525 0.2525 0.1929 0.1929 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.12377237 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401405.42180966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88903826 PAW double counting = 62313.72938172 -60691.35869836 entropy T*S EENTRO = -0.00615110 eigenvalues EBANDS = -2560.08084925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70365769 eV energy without entropy = -408.69750659 energy(sigma->0) = -408.70160733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16668 total energy-change (2. order) :-0.2511248E+01 (-0.5263926E-01) number of electron 674.0000008 magnetization 18.1680385 augmentation part 200.1402249 magnetization 11.4577098 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.567739 electrons x Angstroem Tr[quadrupol] -14418.696049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009430 eV added-field ion interaction 18.552588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56924E+00 rms(broyden)= 0.56922E+00 rms(prec ) = 0.61488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0172 7.6995 2.4110 2.4110 2.1263 1.4336 1.4336 1.0391 1.0391 0.6972 0.6972 0.6869 0.6869 0.5193 0.5193 0.3699 0.3699 0.1276 0.3434 0.3076 0.2557 0.2557 0.2375 0.2202 0.1930 0.1930 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.19538395 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401470.99414961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23451673 PAW double counting = 62243.43997960 -60620.98398961 entropy T*S EENTRO = -0.03199871 eigenvalues EBANDS = -2487.49630628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21490561 eV energy without entropy = -411.18290690 energy(sigma->0) = -411.20423937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16579 total energy-change (2. order) :-0.1722272E+01 (-0.4485964E-01) number of electron 674.0000008 magnetization 7.0233809 augmentation part 200.0363023 magnetization 3.7328602 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.249732 electrons x Angstroem Tr[quadrupol] -14421.977553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001825 eV added-field ion interaction 3.690103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62452E+00 rms(broyden)= 0.62450E+00 rms(prec ) = 0.66909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 10.8348 2.5897 2.5897 2.1752 1.4608 1.4608 1.1059 1.1059 0.6968 0.6968 0.6770 0.6770 0.5161 0.3700 0.3700 0.4259 0.4259 0.1276 0.3507 0.3017 0.2552 0.2385 0.2460 0.1929 0.1929 0.1742 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34050399 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401522.81448088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63043747 PAW double counting = 62169.57498499 -60546.96551611 entropy T*S EENTRO = -0.00509259 eigenvalues EBANDS = -2421.11967310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93717791 eV energy without entropy = -412.93208532 energy(sigma->0) = -412.93548038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16888 total energy-change (2. order) :-0.1074633E+01 (-0.5225720E-01) number of electron 674.0000008 magnetization 2.7814739 augmentation part 200.0164808 magnetization 1.6436192 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.081669 electrons x Angstroem Tr[quadrupol] -14426.824127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -4.618133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46116E+00 rms(broyden)= 0.46114E+00 rms(prec ) = 0.56095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 12.7176 2.4873 2.4873 2.1841 1.5166 1.5166 1.0436 1.0436 0.6963 0.6963 0.6200 0.6200 0.6357 0.4985 0.4985 0.3700 0.3700 0.1276 0.3465 0.3101 0.2671 0.2372 0.2554 0.2554 0.1930 0.1930 0.1732 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03389776 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401582.03023004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73731967 PAW double counting = 62039.22871559 -60416.29949577 entropy T*S EENTRO = 0.01104408 eigenvalues EBANDS = -2354.11472042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01181081 eV energy without entropy = -414.02285489 energy(sigma->0) = -414.01549217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14892 total energy-change (2. order) :-0.4838189E+00 (-0.1248128E-01) number of electron 674.0000008 magnetization 3.6425186 augmentation part 200.0305255 magnetization 3.4793105 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.214999 electrons x Angstroem Tr[quadrupol] -14428.120524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001352 eV added-field ion interaction -16.006416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50276E+00 rms(broyden)= 0.50275E+00 rms(prec ) = 0.62174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 13.0503 2.4896 2.4896 2.0617 1.6288 1.6288 0.9510 0.9510 0.8530 0.8530 0.6980 0.6980 0.6791 0.5270 0.5270 0.5298 0.3700 0.3700 0.1276 0.3582 0.3069 0.3069 0.2544 0.2380 0.2490 0.1929 0.1929 0.1735 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.64445672 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401601.29597291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36634339 PAW double counting = 62013.64114734 -60390.80331180 entropy T*S EENTRO = 0.00676577 eigenvalues EBANDS = -2323.47671656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49562973 eV energy without entropy = -414.50239550 energy(sigma->0) = -414.49788498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13506 total energy-change (2. order) :-0.2152266E-01 (-0.4514700E-02) number of electron 674.0000008 magnetization 3.0126394 augmentation part 200.0308128 magnetization 2.7504122 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.243230 electrons x Angstroem Tr[quadrupol] -14427.659868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001731 eV added-field ion interaction -19.559619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39829E+00 rms(broyden)= 0.39828E+00 rms(prec ) = 0.47814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 15.6356 2.5752 2.5752 1.7618 1.7618 1.7580 1.0941 1.0941 0.9902 0.9902 0.6975 0.6975 0.6151 0.6151 0.4988 0.4988 0.4827 0.3700 0.3700 0.1276 0.3539 0.3052 0.2778 0.2378 0.2534 0.2504 0.1930 0.1930 0.1734 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.09087592 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401591.27333937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22096121 PAW double counting = 62073.69886095 -60451.30324478 entropy T*S EENTRO = 0.00593578 eigenvalues EBANDS = -2329.37886043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51715239 eV energy without entropy = -414.52308816 energy(sigma->0) = -414.51913098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14216 total energy-change (2. order) :-0.5723219E+00 (-0.6613581E-02) number of electron 674.0000008 magnetization 1.0552956 augmentation part 200.0652906 magnetization 0.9032037 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.286727 electrons x Angstroem Tr[quadrupol] -14427.506836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002405 eV added-field ion interaction -23.912957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36461E+00 rms(broyden)= 0.36460E+00 rms(prec ) = 0.41908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 18.1168 2.5188 2.5188 2.0192 2.0192 1.5089 1.2570 1.2570 0.8961 0.8961 0.6973 0.6973 0.6184 0.6184 0.5558 0.5323 0.5323 0.3700 0.3700 0.3538 0.1276 0.3076 0.2881 0.2533 0.2501 0.2377 0.1930 0.1930 0.2047 0.1734 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73686327 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401579.32067263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47175581 PAW double counting = 62112.92009045 -60491.03418895 entropy T*S EENTRO = 0.00624429 eigenvalues EBANDS = -2336.29122485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08947429 eV energy without entropy = -415.09571858 energy(sigma->0) = -415.09155572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13318 total energy-change (2. order) :-0.2142906E+00 (-0.4289818E-02) number of electron 674.0000008 magnetization -0.5385202 augmentation part 200.0971389 magnetization -0.2924362 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.334645 electrons x Angstroem Tr[quadrupol] -14427.779959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003276 eV added-field ion interaction -28.907720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29666E+00 rms(broyden)= 0.29666E+00 rms(prec ) = 0.34275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 20.7552 2.3546 2.3546 2.1695 2.1695 1.5911 1.3618 1.3618 0.8603 0.8603 0.6971 0.6971 0.7106 0.7106 0.6518 0.5093 0.5093 0.3700 0.3700 0.1276 0.3653 0.3653 0.3033 0.2900 0.2380 0.2543 0.2491 0.1930 0.1930 0.1786 0.1735 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.74122970 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401575.72137588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09133018 PAW double counting = 62114.04319484 -60492.42502651 entropy T*S EENTRO = 0.00595900 eigenvalues EBANDS = -2334.46073454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30376488 eV energy without entropy = -415.30972389 energy(sigma->0) = -415.30575122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12081 total energy-change (2. order) :-0.1826555E+00 (-0.2137476E-02) number of electron 674.0000008 magnetization -0.5014333 augmentation part 200.1050008 magnetization 0.0099378 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.376322 electrons x Angstroem Tr[quadrupol] -14428.051886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004143 eV added-field ion interaction -32.507890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25658E+00 rms(broyden)= 0.25658E+00 rms(prec ) = 0.29268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 21.8261 2.3010 2.3010 2.2660 2.2660 1.6478 1.4074 1.4074 0.8756 0.8756 0.6972 0.6972 0.7368 0.7368 0.6661 0.4905 0.4905 0.3700 0.3700 0.3922 0.3922 0.1276 0.3455 0.3058 0.2687 0.2378 0.2534 0.2500 0.1930 0.1930 0.1778 0.1734 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.14019272 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401574.75812522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78901610 PAW double counting = 62115.22430161 -60493.75335695 entropy T*S EENTRO = 0.00727936 eigenvalues EBANDS = -2331.55738633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48642037 eV energy without entropy = -415.49369973 energy(sigma->0) = -415.48884683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.2406117E+00 (-0.5480712E-03) number of electron 674.0000008 magnetization -0.1067208 augmentation part 200.1007787 magnetization 0.3684262 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.385534 electrons x Angstroem Tr[quadrupol] -14427.963420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004348 eV added-field ion interaction -32.153348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21862E+00 rms(broyden)= 0.21862E+00 rms(prec ) = 0.24545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 22.3336 2.3241 2.3241 2.2281 2.2281 1.7163 1.4427 1.4427 0.9080 0.9080 0.6975 0.6975 0.7867 0.7867 0.6046 0.5458 0.5458 0.5186 0.5186 0.3700 0.3700 0.3521 0.1276 0.3071 0.2825 0.2380 0.2625 0.2553 0.2496 0.1930 0.1930 0.1734 0.1782 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.49452910 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401569.70913294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48355522 PAW double counting = 62131.09457064 -60509.73679835 entropy T*S EENTRO = 0.00709581 eigenvalues EBANDS = -2336.78250991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72703211 eV energy without entropy = -415.73412792 energy(sigma->0) = -415.72939738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.2565117E+00 (-0.4737398E-03) number of electron 674.0000008 magnetization 0.1164815 augmentation part 200.1086608 magnetization 0.5053504 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.373427 electrons x Angstroem Tr[quadrupol] -14427.669371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004080 eV added-field ion interaction -30.029494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19811E+00 rms(broyden)= 0.19811E+00 rms(prec ) = 0.22759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 22.7737 2.3381 2.3381 2.1090 2.1090 1.9528 1.4841 1.4841 0.9667 0.9667 0.9295 0.9295 0.6975 0.6975 0.6364 0.6364 0.5877 0.5109 0.5109 0.3700 0.3700 0.1276 0.3506 0.3222 0.3005 0.2907 0.2547 0.2490 0.2375 0.2413 0.1930 0.1930 0.1734 0.1780 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.61865186 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401559.00726590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15612770 PAW double counting = 62142.00393058 -60520.72248195 entropy T*S EENTRO = 0.00591423 eigenvalues EBANDS = -2349.46007861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98354377 eV energy without entropy = -415.98945800 energy(sigma->0) = -415.98551518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.1500839E+00 (-0.7314947E-03) number of electron 674.0000008 magnetization 0.2614814 augmentation part 200.1243517 magnetization 0.5756451 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.350825 electrons x Angstroem Tr[quadrupol] -14427.233323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003601 eV added-field ion interaction -27.165222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18730E+00 rms(broyden)= 0.18729E+00 rms(prec ) = 0.22250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 22.7820 2.3405 2.3405 2.1279 2.1279 2.0959 1.4672 1.4672 1.0707 1.0707 0.8976 0.8976 0.6974 0.6974 0.6574 0.6574 0.6141 0.5050 0.5050 0.3700 0.3700 0.3580 0.3580 0.1276 0.3039 0.2979 0.2590 0.2516 0.2516 0.2378 0.1930 0.1930 0.1909 0.1782 0.1734 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.48340265 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401542.74721434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89487481 PAW double counting = 62150.00571590 -60528.80735151 entropy T*S EENTRO = 0.00526283 eigenvalues EBANDS = -2368.38997630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13362763 eV energy without entropy = -416.13889046 energy(sigma->0) = -416.13538191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.3342379E-01 (-0.4221821E-03) number of electron 674.0000008 magnetization 0.6040742 augmentation part 200.1341139 magnetization 0.8601263 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.332325 electrons x Angstroem Tr[quadrupol] -14426.871979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003231 eV added-field ion interaction -24.741167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16095E+00 rms(broyden)= 0.16094E+00 rms(prec ) = 0.19253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 22.5744 2.3419 2.3419 2.2778 2.2778 2.0419 1.4655 1.4655 1.0930 1.0930 0.8918 0.8918 0.6973 0.6973 0.6846 0.6846 0.6470 0.4969 0.4969 0.3700 0.3700 0.3858 0.3858 0.3519 0.1276 0.3060 0.2772 0.2380 0.2537 0.2493 0.2493 0.1929 0.1929 0.1782 0.1735 0.1659 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90782722 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401530.71850665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78556428 PAW double counting = 62154.87262727 -60533.72133084 entropy T*S EENTRO = 0.00430828 eigenvalues EBANDS = -2382.71919931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16705142 eV energy without entropy = -416.17135971 energy(sigma->0) = -416.16848752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.8436899E-01 (-0.4261523E-03) number of electron 674.0000008 magnetization 1.4624025 augmentation part 200.1436175 magnetization 1.6133260 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.306226 electrons x Angstroem Tr[quadrupol] -14426.365951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002743 eV added-field ion interaction -20.970802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12046E+00 rms(broyden)= 0.12046E+00 rms(prec ) = 0.13825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 22.1133 2.3390 2.3390 2.4342 2.4342 2.3496 1.5688 1.5688 1.1448 1.1448 0.8865 0.8865 0.6972 0.6972 0.7448 0.7448 0.6397 0.5348 0.5348 0.4891 0.4891 0.3700 0.3700 0.3520 0.1276 0.3073 0.2898 0.2898 0.2535 0.2508 0.2379 0.2431 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.67868053 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401515.09137597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62544175 PAW double counting = 62163.30044551 -60542.20287617 entropy T*S EENTRO = 0.00312029 eigenvalues EBANDS = -2401.98651469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25142041 eV energy without entropy = -416.25454070 energy(sigma->0) = -416.25246051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13097 total energy-change (2. order) :-0.1879272E+00 (-0.1805628E-02) number of electron 674.0000008 magnetization 1.6603972 augmentation part 200.1707139 magnetization 1.5430380 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.208663 electrons x Angstroem Tr[quadrupol] -14424.821030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction -9.931552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66907E-01 rms(broyden)= 0.66903E-01 rms(prec ) = 0.69124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 21.9573 3.5741 2.3362 2.3362 2.3619 2.3619 1.6162 1.6162 1.2548 1.2548 0.8853 0.8853 0.6973 0.6973 0.7770 0.7770 0.6683 0.6683 0.5160 0.4998 0.4998 0.3700 0.3700 0.3756 0.3544 0.1276 0.3104 0.3018 0.2776 0.2541 0.2494 0.2379 0.2428 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71939973 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401471.44092462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27296326 PAW double counting = 62179.38490960 -60558.36581623 entropy T*S EENTRO = 0.00160423 eigenvalues EBANDS = -2456.43314191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43934761 eV energy without entropy = -416.44095184 energy(sigma->0) = -416.43988235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) :-0.1908972E+00 (-0.1298615E-02) number of electron 674.0000008 magnetization 1.3622336 augmentation part 200.2053782 magnetization 1.1259979 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.099884 electrons x Angstroem Tr[quadrupol] -14423.171899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -4.456087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58656E-01 rms(broyden)= 0.58651E-01 rms(prec ) = 0.59901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 22.2029 4.1737 2.3463 2.3463 2.3344 1.8778 1.8778 1.8361 1.3449 1.3449 0.8779 0.8779 0.6973 0.6973 0.8306 0.8306 0.6999 0.6999 0.5081 0.5081 0.5052 0.5052 0.3700 0.3700 0.1276 0.3471 0.3471 0.3064 0.2951 0.2735 0.2538 0.2499 0.2380 0.2418 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19584633 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401430.06105621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94542544 PAW double counting = 62185.77744318 -60564.80556623 entropy T*S EENTRO = 0.00176823 eigenvalues EBANDS = -2503.10576391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63024484 eV energy without entropy = -416.63201308 energy(sigma->0) = -416.63083425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.8106428E-01 (-0.3818345E-03) number of electron 674.0000008 magnetization 0.9757544 augmentation part 200.2203913 magnetization 0.7708014 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054914 electrons x Angstroem Tr[quadrupol] -14422.426011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -2.122181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47110E-01 rms(broyden)= 0.47108E-01 rms(prec ) = 0.48135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 22.4233 4.8379 2.8115 2.3552 2.3552 2.1230 2.1230 1.3404 1.3404 1.2650 0.9372 0.9372 0.8743 0.8743 0.6973 0.6973 0.7259 0.7259 0.5837 0.5837 0.5059 0.5059 0.3700 0.3700 0.4060 0.1276 0.3504 0.3249 0.3060 0.2901 0.2719 0.2540 0.2499 0.2379 0.2417 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52995571 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401412.00383343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81850953 PAW double counting = 62190.43919424 -60569.52285143 entropy T*S EENTRO = 0.00153979 eigenvalues EBANDS = -2523.39548185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71130912 eV energy without entropy = -416.71284891 energy(sigma->0) = -416.71182238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.5792950E-01 (-0.3846324E-03) number of electron 674.0000008 magnetization 0.6751083 augmentation part 200.2309239 magnetization 0.5346512 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018399 electrons x Angstroem Tr[quadrupol] -14421.719162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.491440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42024E-01 rms(broyden)= 0.42022E-01 rms(prec ) = 0.45636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 22.6228 6.0734 2.7463 2.3583 2.3583 2.2377 2.2377 1.3792 1.3792 1.2263 1.2263 0.8925 0.8925 0.6973 0.6973 0.7523 0.7523 0.7684 0.6759 0.6759 0.5033 0.5033 0.3700 0.3700 0.4646 0.1276 0.3604 0.3604 0.3124 0.3029 0.2855 0.2675 0.2540 0.2497 0.2380 0.2415 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16077512 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401396.42956063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73473076 PAW double counting = 62199.95223244 -60579.11845608 entropy T*S EENTRO = 0.00124769 eigenvalues EBANDS = -2540.49186625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76923862 eV energy without entropy = -416.77048631 energy(sigma->0) = -416.76965452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) :-0.3372821E-01 (-0.4784882E-03) number of electron 674.0000008 magnetization 0.4495969 augmentation part 200.2377383 magnetization 0.3551044 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.026604 electrons x Angstroem Tr[quadrupol] -14420.802370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.551868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42305E-01 rms(broyden)= 0.42304E-01 rms(prec ) = 0.46332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 22.7985 6.9550 2.6801 2.3582 2.3582 2.3224 2.3224 1.4338 1.4338 1.2894 1.2894 0.8997 0.8997 0.6973 0.6973 0.8509 0.8509 0.7063 0.7063 0.6560 0.5069 0.5069 0.3700 0.3700 0.4840 0.4158 0.1276 0.3478 0.3478 0.3038 0.3038 0.2824 0.2656 0.2540 0.2499 0.2380 0.2415 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20407246 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401377.58961662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66998300 PAW double counting = 62211.10190785 -60590.34064624 entropy T*S EENTRO = 0.00100356 eigenvalues EBANDS = -2560.27132916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80296683 eV energy without entropy = -416.80397039 energy(sigma->0) = -416.80330135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.5844130E-01 (-0.3348641E-03) number of electron 674.0000008 magnetization 0.1842936 augmentation part 200.2421648 magnetization 0.1279896 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.053311 electrons x Angstroem Tr[quadrupol] -14420.203879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 3.650811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34835E-01 rms(broyden)= 0.34834E-01 rms(prec ) = 0.36996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 22.9634 8.0092 2.8278 2.3588 2.3588 2.3634 2.3634 1.4358 1.4358 1.4336 1.4336 1.0249 1.0249 0.8928 0.8928 0.6973 0.6973 0.7138 0.7138 0.6258 0.5474 0.5474 0.5074 0.5074 0.3700 0.3700 0.3764 0.3551 0.1276 0.3117 0.3087 0.2898 0.2732 0.2500 0.2531 0.2531 0.2380 0.2413 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.30295347 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401364.33575978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59812215 PAW double counting = 62214.24119259 -60593.48909706 entropy T*S EENTRO = 0.00084074 eigenvalues EBANDS = -2576.60131857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86140813 eV energy without entropy = -416.86224887 energy(sigma->0) = -416.86168837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12006 total energy-change (2. order) :-0.8868710E-01 (-0.4802395E-03) number of electron 674.0000008 magnetization -0.1393852 augmentation part 200.2389468 magnetization -0.1516113 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.083609 electrons x Angstroem Tr[quadrupol] -14419.601144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 3.730023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27906E-01 rms(broyden)= 0.27905E-01 rms(prec ) = 0.31721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 23.5345 5.7697 2.8474 2.2917 2.2917 2.0433 2.0433 1.8398 1.2996 1.2996 0.8672 0.8672 0.8327 0.8327 0.7451 0.7451 0.5620 0.5620 0.5157 0.5157 0.4941 0.1136 0.3391 0.3391 0.3733 0.3445 0.1646 0.1671 0.1752 0.1762 0.1924 0.1939 0.3095 0.2935 0.3019 0.2719 0.2507 0.2466 0.2431 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38204350 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401354.95644263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51861438 PAW double counting = 62213.46262192 -60592.68553098 entropy T*S EENTRO = 0.00081991 eigenvalues EBANDS = -2586.09387965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95009523 eV energy without entropy = -416.95091514 energy(sigma->0) = -416.95036853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11816 total energy-change (2. order) :-0.1587415E-01 (-0.3219149E-03) number of electron 674.0000008 magnetization 0.1334038 augmentation part 200.2236284 magnetization 0.2002590 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.041529 electrons x Angstroem Tr[quadrupol] -14419.976990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.480978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19748E-01 rms(broyden)= 0.19745E-01 rms(prec ) = 0.22082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 23.1057 7.7592 2.7967 2.3287 2.3287 2.1531 2.1531 1.7958 1.3596 1.3596 0.8701 0.8701 0.8842 0.8842 0.7672 0.7672 0.6146 0.5586 0.5586 0.5118 0.5118 0.1171 0.3355 0.3355 0.3824 0.3478 0.3478 0.1671 0.1647 0.1768 0.1737 0.1927 0.1937 0.3100 0.2942 0.2989 0.2712 0.2509 0.2461 0.2430 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13315256 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401366.54834733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55782127 PAW double counting = 62201.06587230 -60580.18930063 entropy T*S EENTRO = 0.00132961 eigenvalues EBANDS = -2572.40815548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96596938 eV energy without entropy = -416.96729899 energy(sigma->0) = -416.96641258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11417 total energy-change (2. order) :-0.5799267E-01 (-0.2091560E-03) number of electron 674.0000008 magnetization 0.1589102 augmentation part 200.2161574 magnetization 0.1558902 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.044056 electrons x Angstroem Tr[quadrupol] -14419.692838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.439662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11040E-01 rms(broyden)= 0.11040E-01 rms(prec ) = 0.11839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 23.0872 8.5027 2.3339 2.3339 2.8161 2.2244 2.2244 1.8272 1.4162 1.4162 0.8708 0.8708 0.9126 0.9126 0.7684 0.7684 0.5997 0.5997 0.5504 0.5504 0.5044 0.5044 0.1231 0.3322 0.3322 0.3818 0.3479 0.3380 0.1647 0.1671 0.1729 0.1769 0.1939 0.1927 0.3092 0.3026 0.2923 0.2716 0.2509 0.2453 0.2430 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09183069 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401362.85163490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50658477 PAW double counting = 62200.93573887 -60580.02228564 entropy T*S EENTRO = 0.00118410 eigenvalues EBANDS = -2576.10703827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02396205 eV energy without entropy = -417.02514615 energy(sigma->0) = -417.02435675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10679 total energy-change (2. order) :-0.2805639E-01 (-0.5186744E-04) number of electron 674.0000008 magnetization 0.0790525 augmentation part 200.2145252 magnetization 0.0618246 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.040743 electrons x Angstroem Tr[quadrupol] -14419.691408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.790119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90161E-02 rms(broyden)= 0.90157E-02 rms(prec ) = 0.98872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 23.2031 9.1776 2.3279 2.3279 2.8478 2.2932 2.2932 1.8759 1.4857 1.4857 0.8707 0.8707 0.9701 0.9701 0.7627 0.7627 0.6926 0.6926 0.5489 0.5489 0.5114 0.5114 0.1183 0.4032 0.3332 0.3332 0.3747 0.3466 0.1646 0.1671 0.1764 0.1740 0.1938 0.1927 0.3110 0.3110 0.2941 0.2941 0.2711 0.2508 0.2452 0.2430 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44229611 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401362.38822136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47750189 PAW double counting = 62199.09733208 -60578.17259186 entropy T*S EENTRO = 0.00119592 eigenvalues EBANDS = -2577.93118955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05201844 eV energy without entropy = -417.05321436 energy(sigma->0) = -417.05241708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.3631306E-01 (-0.4942924E-04) number of electron 674.0000008 magnetization 0.0348866 augmentation part 200.2148217 magnetization 0.0249910 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.028781 electrons x Angstroem Tr[quadrupol] -14419.692516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.486160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94502E-02 rms(broyden)= 0.94496E-02 rms(prec ) = 0.12256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 23.2236 10.1575 2.3248 2.3248 2.8183 2.3471 2.3471 1.8458 1.5291 1.5291 1.1347 1.1347 0.8709 0.8709 0.7671 0.7671 0.7659 0.7170 0.5635 0.5635 0.5467 0.5095 0.5095 0.1158 0.3329 0.3329 0.3817 0.3517 0.3517 0.1646 0.1671 0.1763 0.1744 0.1927 0.1938 0.3103 0.3018 0.2933 0.2507 0.2446 0.2432 0.2404 0.2655 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13836130 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401362.57077352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43726091 PAW double counting = 62197.17431838 -60576.25378689 entropy T*S EENTRO = 0.00122729 eigenvalues EBANDS = -2577.43659729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08833150 eV energy without entropy = -417.08955879 energy(sigma->0) = -417.08874059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.3522200E-01 (-0.3631004E-04) number of electron 674.0000008 magnetization -0.0014076 augmentation part 200.2151284 magnetization -0.0061042 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.018951 electrons x Angstroem Tr[quadrupol] -14419.690279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.750165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90856E-02 rms(broyden)= 0.90854E-02 rms(prec ) = 0.12539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 19.3820 8.2798 2.3312 2.3312 2.3303 2.3303 1.7844 1.5905 1.5905 0.9361 0.9361 0.7941 0.7941 0.6789 0.6789 0.7710 0.6888 0.5441 0.5441 0.4141 0.4141 0.1193 0.3642 0.3545 0.3325 0.3325 0.3163 0.1646 0.1672 0.1775 0.1927 0.2088 0.2036 0.2957 0.2844 0.2743 0.2548 0.2425 0.2446 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40237997 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401363.05763186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39968630 PAW double counting = 62197.27197318 -60576.36597458 entropy T*S EENTRO = 0.00119739 eigenvalues EBANDS = -2576.19684221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12355350 eV energy without entropy = -417.12475089 energy(sigma->0) = -417.12395263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9423 total energy-change (2. order) :-0.1233162E-01 (-0.9376790E-05) number of electron 674.0000008 magnetization -0.0014441 augmentation part 200.2150554 magnetization 0.0030429 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.012145 electrons x Angstroem Tr[quadrupol] -14419.726571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 1.157873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61739E-02 rms(broyden)= 0.61736E-02 rms(prec ) = 0.85234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 19.5340 8.6694 2.3528 2.3528 2.2797 2.2797 2.2032 1.6872 1.6872 0.9662 0.9662 0.8008 0.8008 0.6783 0.6783 0.8145 0.7588 0.6052 0.5374 0.5374 0.4239 0.1136 0.3735 0.3735 0.3414 0.3414 0.1771 0.1672 0.1646 0.1938 0.1978 0.2110 0.3142 0.3142 0.2931 0.2829 0.2735 0.2498 0.2498 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81009404 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401364.23410612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39059373 PAW double counting = 62198.13838862 -60577.24466130 entropy T*S EENTRO = 0.00129133 eigenvalues EBANDS = -2574.41914374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13588511 eV energy without entropy = -417.13717644 energy(sigma->0) = -417.13631556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9641 total energy-change (2. order) :-0.1255464E-01 (-0.1278748E-04) number of electron 674.0000008 magnetization 0.0120263 augmentation part 200.2148761 magnetization 0.0153056 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.007302 electrons x Angstroem Tr[quadrupol] -14419.741131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.456472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41418E-02 rms(broyden)= 0.41414E-02 rms(prec ) = 0.51069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 19.5698 9.0865 2.3585 2.3585 2.4559 2.4559 2.2954 1.7391 1.5379 1.1138 0.8609 0.8609 0.8863 0.8863 0.6800 0.6800 0.7548 0.6508 0.5399 0.5399 0.4465 0.1113 0.4155 0.3639 0.3639 0.3483 0.1646 0.1771 0.1672 0.1967 0.1940 0.2116 0.3234 0.3152 0.2958 0.2831 0.2831 0.2746 0.2425 0.2425 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10869569 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401365.28629818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38032052 PAW double counting = 62198.07915354 -60577.19120059 entropy T*S EENTRO = 0.00131454 eigenvalues EBANDS = -2572.66208360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14843975 eV energy without entropy = -417.14975429 energy(sigma->0) = -417.14887793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9087 total energy-change (2. order) :-0.5158337E-02 (-0.8862303E-05) number of electron 674.0000008 magnetization 0.0212588 augmentation part 200.2142575 magnetization 0.0196747 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.000783 electrons x Angstroem Tr[quadrupol] -14419.779671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.060638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39753E-02 rms(broyden)= 0.39750E-02 rms(prec ) = 0.55412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 19.5233 9.4737 2.3394 2.3394 2.8322 2.3581 2.3581 1.8395 1.4764 1.4764 0.9777 0.9777 0.6842 0.6842 0.7424 0.7424 0.7592 0.7592 0.6597 0.5397 0.5397 0.1107 0.4233 0.3823 0.3823 0.3523 0.3339 0.1772 0.1646 0.1672 0.1981 0.1932 0.2115 0.3149 0.2957 0.2957 0.2825 0.2825 0.2752 0.2419 0.2419 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59158774 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401366.63032627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37802988 PAW double counting = 62197.44672864 -60576.55834054 entropy T*S EENTRO = 0.00129620 eigenvalues EBANDS = -2570.80423206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15359809 eV energy without entropy = -417.15489429 energy(sigma->0) = -417.15403015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8197 total energy-change (2. order) :-0.1722036E-02 (-0.4169496E-05) number of electron 674.0000008 magnetization 0.0155431 augmentation part 200.2137538 magnetization 0.0111944 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.006262 electrons x Angstroem Tr[quadrupol] -14419.825568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.503567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28511E-02 rms(broyden)= 0.28508E-02 rms(prec ) = 0.39235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 19.5268 9.6726 3.3025 2.3386 2.3386 2.3410 2.3410 1.8540 1.5903 1.5903 0.9610 0.9610 0.6839 0.6839 0.7963 0.7963 0.7678 0.7678 0.7104 0.5341 0.5341 0.4716 0.1104 0.4165 0.3751 0.3751 0.3519 0.1646 0.1672 0.1772 0.1950 0.1950 0.2070 0.3224 0.3224 0.3108 0.2934 0.2828 0.2828 0.2730 0.2408 0.2424 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14865733 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401367.97209102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37940052 PAW double counting = 62196.99984948 -60576.10966549 entropy T*S EENTRO = 0.00128457 eigenvalues EBANDS = -2569.02441383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15532012 eV energy without entropy = -417.15660469 energy(sigma->0) = -417.15574831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7146 total energy-change (2. order) :-0.6582798E-03 (-0.1764946E-05) number of electron 674.0000008 magnetization -0.0059570 augmentation part 200.2136603 magnetization -0.0091370 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.010047 electrons x Angstroem Tr[quadrupol] -14419.866375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.807932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15952E-02 rms(broyden)= 0.15948E-02 rms(prec ) = 0.21480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 14.1078 6.5405 3.2616 2.0638 2.0638 2.3290 2.3290 1.5625 1.4331 1.4331 0.9720 0.9720 0.6664 0.6664 0.7848 0.6338 0.5854 0.5854 0.5649 0.4988 0.4988 0.0752 0.3914 0.3914 0.1646 0.1671 0.1775 0.1837 0.1943 0.3498 0.3201 0.3201 0.3117 0.2884 0.2732 0.2699 0.2393 0.2481 0.2481 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84429084 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401369.00297105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38087669 PAW double counting = 62196.83318235 -60575.94311790 entropy T*S EENTRO = 0.00128606 eigenvalues EBANDS = -2567.69118371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15597840 eV energy without entropy = -417.15726446 energy(sigma->0) = -417.15640709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6799 total energy-change (2. order) :-0.3707118E-03 (-0.1152815E-05) number of electron 674.0000008 magnetization 0.0025195 augmentation part 200.2140125 magnetization 0.0037701 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.013426 electrons x Angstroem Tr[quadrupol] -14419.911036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.959467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14681E-02 rms(broyden)= 0.14678E-02 rms(prec ) = 0.19060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 14.1926 8.0201 3.2483 2.0454 2.0454 2.3543 2.3543 1.7030 1.3750 1.3750 1.0382 1.0382 0.6655 0.6655 0.8043 0.7236 0.0717 0.5763 0.5763 0.5858 0.5138 0.5138 0.4112 0.3930 0.3780 0.1671 0.1646 0.1774 0.1838 0.1945 0.3440 0.3186 0.3186 0.3099 0.2875 0.2728 0.2693 0.2370 0.2479 0.2479 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69275340 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401369.87298616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38161148 PAW double counting = 62196.64088769 -60575.75158723 entropy T*S EENTRO = 0.00129655 eigenvalues EBANDS = -2566.66998317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15634911 eV energy without entropy = -417.15764566 energy(sigma->0) = -417.15678130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) :-0.4637888E-03 (-0.9547608E-06) number of electron 674.0000008 magnetization 0.0084987 augmentation part 200.2139599 magnetization 0.0079896 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.014298 electrons x Angstroem Tr[quadrupol] -14419.923895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.893832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95582E-03 rms(broyden)= 0.95533E-03 rms(prec ) = 0.12125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 14.1497 8.8296 3.2508 2.0292 2.0292 2.3614 2.3614 1.8704 1.5586 1.2758 1.1773 1.0480 1.0480 0.6651 0.6651 0.7631 0.5893 0.5893 0.6020 0.5164 0.5164 0.5449 0.0714 0.3920 0.3920 0.1646 0.1671 0.1773 0.1836 0.1945 0.3480 0.3201 0.3201 0.3106 0.2886 0.2261 0.2735 0.2697 0.2511 0.2511 0.2415 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75838707 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.07591291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38172044 PAW double counting = 62196.72375356 -60575.83370658 entropy T*S EENTRO = 0.00129577 eigenvalues EBANDS = -2566.53400858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15681290 eV energy without entropy = -417.15810867 energy(sigma->0) = -417.15724483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6323 total energy-change (2. order) :-0.3290518E-03 (-0.8510215E-06) number of electron 674.0000008 magnetization 0.0059038 augmentation part 200.2141609 magnetization 0.0040836 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.015002 electrons x Angstroem Tr[quadrupol] -14419.937487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.848343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63453E-03 rms(broyden)= 0.63379E-03 rms(prec ) = 0.68618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 14.1630 8.9159 3.3478 2.0609 2.0609 2.3733 2.3733 2.1497 1.6798 1.3680 1.0529 1.0529 1.0762 0.6783 0.6783 0.7612 0.0718 0.6458 0.5855 0.5855 0.5217 0.5217 0.5487 0.4152 0.3861 0.3861 0.1646 0.1671 0.1773 0.1845 0.1940 0.3450 0.3199 0.3199 0.3100 0.2195 0.2886 0.2732 0.2697 0.2490 0.2490 0.2417 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80387596 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.28575785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38155569 PAW double counting = 62196.69998605 -60575.80894888 entropy T*S EENTRO = 0.00130324 eigenvalues EBANDS = -2566.37081449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15714195 eV energy without entropy = -417.15844520 energy(sigma->0) = -417.15757637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4351 total energy-change (2. order) :-0.1186143E-03 (-0.2634179E-06) number of electron 674.0000008 magnetization 0.0019802 augmentation part 200.2141829 magnetization 0.0005656 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.015592 electrons x Angstroem Tr[quadrupol] -14419.949107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.835165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43643E-03 rms(broyden)= 0.43542E-03 rms(prec ) = 0.49530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 14.1785 8.9456 3.3957 2.0686 2.0686 2.4068 2.4068 2.4033 1.7614 1.3796 1.0447 1.0447 0.9391 0.9391 0.6688 0.6688 0.7659 0.0713 0.5848 0.5848 0.5904 0.5145 0.5145 0.5194 0.3934 0.3934 0.1646 0.1671 0.1772 0.1829 0.1930 0.3487 0.3212 0.3212 0.3210 0.2195 0.3051 0.2889 0.2403 0.2492 0.2492 0.2454 0.2718 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81705330 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.49013097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38161271 PAW double counting = 62196.65084151 -60575.75942009 entropy T*S EENTRO = 0.00129793 eigenvalues EBANDS = -2566.18017327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15726057 eV energy without entropy = -417.15855850 energy(sigma->0) = -417.15769321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3898 total energy-change (2. order) :-0.6733458E-04 (-0.1323089E-06) number of electron 674.0000008 magnetization -0.0018165 augmentation part 200.2141190 magnetization -0.0023974 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016270 electrons x Angstroem Tr[quadrupol] -14419.959195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.871489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27140E-03 rms(broyden)= 0.26979E-03 rms(prec ) = 0.31699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 11.7136 6.1347 2.8992 2.3796 2.3796 1.5882 1.5882 1.8962 1.7723 1.5247 0.9692 0.9692 0.6797 0.6797 0.8086 0.6987 0.6757 0.6081 0.0468 0.5394 0.4849 0.4849 0.3994 0.3856 0.1645 0.1672 0.1772 0.1934 0.3458 0.3333 0.2215 0.3105 0.3105 0.3010 0.2846 0.2377 0.2483 0.2459 0.2729 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78072825 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.71823602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38193864 PAW double counting = 62196.62555163 -60575.73382106 entropy T*S EENTRO = 0.00129475 eigenvalues EBANDS = -2565.91644242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15732790 eV energy without entropy = -417.15862265 energy(sigma->0) = -417.15775949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3817 total energy-change (2. order) :-0.5371302E-04 (-0.9393857E-07) number of electron 674.0000008 magnetization -0.0013131 augmentation part 200.2141107 magnetization -0.0010292 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016705 electrons x Angstroem Tr[quadrupol] -14419.965254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.894792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30547E-03 rms(broyden)= 0.30405E-03 rms(prec ) = 0.39557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 11.8157 6.1376 2.9634 2.4845 2.4845 1.5677 1.5677 2.0177 1.7632 1.6101 0.9944 0.9944 0.6490 0.6490 0.8380 0.7489 0.7489 0.6399 0.6399 0.0447 0.5108 0.5108 0.4576 0.3896 0.1645 0.1672 0.1772 0.1934 0.3622 0.3419 0.3286 0.2214 0.3120 0.3068 0.2867 0.2377 0.2480 0.2456 0.2696 0.2701 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75742530 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.84712204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38205633 PAW double counting = 62196.59871131 -60575.70690355 entropy T*S EENTRO = 0.00129654 eigenvalues EBANDS = -2565.76450384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15738162 eV energy without entropy = -417.15867816 energy(sigma->0) = -417.15781380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3737 total energy-change (2. order) :-0.7084363E-04 (-0.1086906E-06) number of electron 674.0000008 magnetization -0.0001784 augmentation part 200.2140857 magnetization 0.0001016 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.017063 electrons x Angstroem Tr[quadrupol] -14419.966952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.964844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26193E-03 rms(broyden)= 0.26027E-03 rms(prec ) = 0.36796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 11.9736 6.1288 3.0293 2.6635 2.6635 1.6039 1.6039 2.0553 1.8072 1.4440 1.4440 0.9603 0.9603 0.6602 0.6602 0.7885 0.7186 0.6433 0.6433 0.0450 0.5808 0.5135 0.5135 0.4323 0.3868 0.1645 0.1672 0.1772 0.1935 0.3464 0.3349 0.2211 0.3197 0.3119 0.2984 0.2860 0.2374 0.2455 0.2479 0.2627 0.2731 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68737283 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401370.94798340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38217531 PAW double counting = 62196.60624780 -60575.71445163 entropy T*S EENTRO = 0.00129742 eigenvalues EBANDS = -2565.59376911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15745246 eV energy without entropy = -417.15874988 energy(sigma->0) = -417.15788494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.3281346E-04 (-0.6969896E-07) number of electron 674.0000008 magnetization 0.0005255 augmentation part 200.2140685 magnetization 0.0006024 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.017216 electrons x Angstroem Tr[quadrupol] -14419.970598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.973500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11087E-03 rms(broyden)= 0.10688E-03 rms(prec ) = 0.12771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 12.0801 6.1316 3.2606 2.9049 2.5958 1.5731 1.5731 2.0376 1.9092 1.5082 1.5082 0.9672 0.9672 0.6657 0.6657 0.8007 0.7260 0.7260 0.0347 0.6683 0.6159 0.5082 0.5082 0.5115 0.4055 0.3812 0.1645 0.1672 0.1771 0.1914 0.3465 0.3349 0.2188 0.3197 0.3111 0.2944 0.2872 0.2373 0.2459 0.2459 0.2586 0.2731 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67871684 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401371.03279697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38231116 PAW double counting = 62196.59228465 -60575.70033094 entropy T*S EENTRO = 0.00129843 eigenvalues EBANDS = -2565.50062677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15748527 eV energy without entropy = -417.15878371 energy(sigma->0) = -417.15791809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) :-0.1218488E-04 (-0.3950020E-07) number of electron 674.0000008 magnetization -0.0002123 augmentation part 200.2140582 magnetization -0.0003310 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.017336 electrons x Angstroem Tr[quadrupol] -14419.970105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.031993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92620E-04 rms(broyden)= 0.87828E-04 rms(prec ) = 0.97461E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 12.0875 6.1606 3.5531 3.0468 2.5599 1.6312 1.6312 2.0030 2.0030 1.5637 1.3602 1.1596 0.9447 0.9447 0.6741 0.6741 0.8020 0.0283 0.7233 0.6533 0.6248 0.6080 0.5355 0.5355 0.4420 0.3866 0.1646 0.1672 0.1772 0.1909 0.3467 0.3386 0.3386 0.2185 0.3177 0.3098 0.2945 0.2868 0.2372 0.2459 0.2459 0.2577 0.2730 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62022314 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401371.08166071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38237177 PAW double counting = 62196.56687149 -60575.67484889 entropy T*S EENTRO = 0.00129896 eigenvalues EBANDS = -2565.39341153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15749746 eV energy without entropy = -417.15879641 energy(sigma->0) = -417.15793044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.5573245E-05 (-0.2753091E-07) number of electron 674.0000008 magnetization -0.0002123 augmentation part 200.2140582 magnetization -0.0003310 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.016941 electrons x Angstroem Tr[quadrupol] -14420.000085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.452513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19970360 Ewald energy TEWEN = 351488.47102501 -Hartree energ DENC = -401371.10913885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38235021 PAW double counting = 62196.53986925 -60575.64795696 entropy T*S EENTRO = 0.00129945 eigenvalues EBANDS = -2565.94528805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15750303 eV energy without entropy = -417.15880248 energy(sigma->0) = -417.15793618 -------------------------------------------------------------------------------------------------------- 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 -73.8894 2 -73.8880 3 -73.8923 4 -73.8834 5 -73.8859 6 -73.8685 7 -73.8864 8 -73.8835 9 -73.8764 10 -73.8832 11 -73.8874 12 -73.8872 13 -73.8740 14 -73.8839 15 -73.8836 16 -73.8693 17 -74.4105 18 -74.4010 19 -74.4111 20 -74.3978 21 -74.4054 22 -74.4004 23 -74.3993 24 -74.3861 25 -74.4059 26 -74.4097 27 -74.3982 28 -74.3910 29 -74.4194 30 -74.4149 31 -74.3827 32 -74.4156 33 -74.4041 34 -74.3816 35 -74.4332 36 -74.4028 37 -74.3932 38 -74.4015 39 -74.3989 40 -74.4004 41 -74.3966 42 -74.4062 43 -74.4003 44 -74.3954 45 -74.3916 46 -74.4024 47 -74.4026 48 -74.3922 49 -73.9563 50 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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) -37.69266 E6 (eV) : -19.9230 E8 (eV) : -17.7696 % 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 387130.23710386264.80029************ -304.18815 155.71364 183.92892 Hartree397283.18563396620.20881************ -162.48527 114.75328 192.93091 E(xc) -2991.40451 -2992.02841 -3011.09229 -0.56942 0.17551 -0.07438 Local ************************802249.98653 441.90786 -263.76778 -379.95088 n-local 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-.168E+01 -.902E-04 0.355E-04 -.476E-02 ----------------------------------------------------------------------------------------------- -.182E+02 0.306E+01 0.410E+01 -.540E-12 0.171E-12 -.221E-10 0.182E+02 -.305E+01 -.524E+01 -.102E-02 -.384E-03 0.115E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05256 6.38710 0.00490 -0.005507 0.004600 -0.039377 9.66718 8.78616 0.00413 -0.000814 -0.003637 -0.048617 8.28185 6.38688 0.00543 0.002467 0.006445 -0.034363 6.89559 8.78735 0.00245 -0.001484 0.001684 -0.052862 12.43854 3.98537 0.00588 0.004201 -0.001549 -0.022714 11.05247 1.58550 0.00287 0.001315 0.005090 -0.039515 9.66732 3.98568 0.00291 0.000886 -0.000817 -0.047999 2.73727 1.58588 0.00552 0.001189 0.009426 -0.024082 15.21049 8.78803 0.00410 -0.001533 0.001687 -0.042876 13.82435 6.38734 0.00542 -0.005082 0.000506 -0.029998 12.43881 8.78692 0.00335 -0.001036 0.000706 -0.046033 5.50978 6.38708 0.00594 0.001783 0.002324 -0.027001 8.28228 1.58491 0.00334 0.000379 0.001068 -0.040694 6.89615 3.98583 0.00597 -0.002472 0.001273 -0.030034 5.51006 1.58509 0.00569 -0.004617 -0.000713 -0.027682 4.12359 3.98596 0.00419 -0.004842 0.000188 -0.031303 12.43861 7.18438 2.29495 0.000531 -0.007113 -0.024123 11.05429 4.78570 2.29377 0.003909 -0.006976 -0.024892 9.66730 7.18555 2.29807 0.001509 -0.004981 -0.010805 13.82841 4.78363 2.30183 -0.000562 -0.012123 -0.005838 11.05177 9.58604 2.29458 0.000210 -0.002464 -0.025234 4.12349 2.38879 2.30114 0.006335 0.002914 0.013684 8.28279 9.58709 2.29284 0.004265 0.002847 -0.033582 12.44588 2.38884 2.30112 0.029962 0.008890 0.008640 8.28100 4.78655 2.29464 -0.001126 -0.009102 -0.027686 6.89603 7.18579 2.29535 0.004273 -0.007834 -0.019082 5.50685 4.78423 2.30028 0.008472 -0.006885 -0.033002 15.21084 7.18149 2.29573 -0.003985 -0.004270 -0.041578 9.66868 2.38432 2.29433 0.003260 0.005157 -0.012250 13.82537 9.58703 2.29468 -0.005493 -0.001472 -0.023108 6.89109 2.38725 2.29643 -0.008990 -0.000212 -0.028593 16.59724 9.58672 2.29361 0.011201 0.006060 -0.032033 5.50326 3.18251 4.55755 0.003539 0.000143 0.049592 4.12617 5.57919 4.55675 0.001397 0.016623 0.026753 2.75362 3.18691 4.57520 0.016482 0.007276 0.111778 12.43817 5.57960 4.54639 -0.011227 -0.005175 0.046998 6.90010 0.78163 4.54335 -0.003612 0.000732 0.055731 11.05584 7.98092 4.54525 0.003237 0.004777 0.043016 4.12436 0.77683 4.54562 -0.003614 -0.005607 0.059464 13.82830 7.98274 4.54065 -0.000919 0.018128 0.030510 9.66763 5.57721 4.54850 -0.003250 -0.002714 0.057475 8.28546 3.17595 4.53855 -0.002032 -0.009861 0.031274 6.89856 5.58262 4.54687 0.026017 0.009665 0.004749 11.05611 3.17791 4.54291 0.014917 -0.003706 0.043965 8.28072 7.98096 4.54599 -0.004605 0.003810 0.043548 1.35121 0.78147 4.54164 0.012398 0.009557 0.052767 5.50798 7.98390 4.54074 0.002204 0.032519 0.001636 9.66889 0.78053 4.54939 0.005385 0.003958 0.039555 6.91889 3.96800 6.80932 -0.045993 -0.007427 -0.173928 5.51713 1.55474 6.83815 -0.017253 0.014411 0.026936 4.12304 3.97729 6.88888 -0.010197 0.094913 0.094107 8.28706 1.56983 6.85518 0.006333 -0.014229 0.009670 5.52528 6.39750 6.82859 0.003843 0.046691 -0.086627 15.21144 8.77805 6.84460 0.005279 0.005301 0.021697 13.81198 6.38870 6.83168 0.008242 0.018593 -0.016380 12.44124 8.77311 6.84322 -0.000192 0.011669 0.009821 2.73296 1.55571 6.84056 0.014622 0.018881 0.042004 12.42370 3.97389 6.84217 0.008778 0.006810 0.032587 11.05394 1.57185 6.84580 -0.001456 0.003921 0.010515 9.67449 3.97251 6.85064 0.018081 0.012378 0.000307 9.66919 8.76785 6.84424 -0.007017 0.002458 0.008932 8.28957 6.37431 6.86218 0.034567 0.038793 -0.017805 6.89903 8.77350 6.84248 0.006146 0.005982 0.013489 11.05123 6.37403 6.84662 -0.015167 0.001766 0.009864 7.57778 3.51469 9.48044 -0.058169 0.644497 -0.541133 7.54405 5.08836 9.19262 0.929212 0.880507 -0.620729 5.35480 4.38586 9.38846 0.553431 -0.068441 -0.060290 4.17989 5.39766 9.33656 -0.171381 0.181176 -0.090069 7.05077 4.35089 9.55878 -0.911350 -1.902037 -0.181950 4.40627 4.46708 9.16287 -0.830696 -0.383104 0.080132 8.65353 4.27780 11.51905 5.044317 0.513685 -0.340204 6.49806 5.51411 11.93247 1.290168 -1.012220 0.066200 7.29939 4.27566 11.78138 -5.949068 0.814183 1.908678 ----------------------------------------------------------------------------------- total drift: 0.000318 0.000453 0.006628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8501585421 eV energy without entropy= -454.8514579905 energy(sigma->0) = -454.85059169 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.204 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.202 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.214 7.203 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.366 0.274 7.198 7.838 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.365 0.273 7.200 7.839 25 0.366 0.274 7.198 7.838 26 0.366 0.275 7.198 7.838 27 0.366 0.274 7.198 7.839 28 0.366 0.274 7.200 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.196 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.190 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.275 7.198 7.839 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.373 0.223 7.217 7.813 50 0.375 0.213 7.209 7.797 51 0.352 0.227 7.180 7.759 52 0.376 0.216 7.205 7.797 53 0.375 0.215 7.218 7.808 54 0.376 0.216 7.202 7.793 55 0.377 0.215 7.211 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.213 7.206 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.218 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.207 7.803 63 0.376 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.138 0.603 0.343 2.084 66 1.175 0.666 0.370 2.210 67 1.170 0.724 0.359 2.252 68 1.175 0.630 0.354 2.159 69 0.147 0.646 0.000 0.793 70 0.147 0.642 0.000 0.789 71 0.154 0.636 0.000 0.790 72 0.155 0.621 0.000 0.776 73 0.520 0.702 0.126 1.348 -------------------------------------------------- tot 29.48 21.54 462.40 513.42 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): 6312.255 User time (sec): 5006.030 System time (sec): 1306.224 Elapsed time (sec): 6317.544 Maximum memory used (kb): 224012. Average memory used (kb): N/A Minor page faults: 319271 Major page faults: 7 Voluntary context switches: 3392