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 2024.09.17 07:37:27 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 2.78 18 2.78 19 2.78 2 0.415 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.164 0.915 0.000- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.914 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.914 0.165 0.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.665 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.78 29 2.78 25 2.78 8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.914 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.664 0.915 0.000- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.164 0.665 0.001- 4 2.77 10 2.77 3 2.77 16 2.77 9 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.415 0.165 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.165 0.415 0.000- 8 2.77 12 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.78 27 2.78 20 2.78 17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.78 10 2.78 11 2.78 18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 18 2.77 26 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 34 2.77 16 2.78 35 2.78 10 2.78 5 2.78 21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.248 0.249 0.079- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.498 0.499 0.079- 42 2.76 41 2.76 43 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77 29 2.77 14 2.78 3 2.78 7 2.78 26 0.248 0.749 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.78 3 2.78 4 2.78 27 0.248 0.498 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 25 2.77 26 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 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 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 0.998 0.999 0.079- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.78 49 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 27 2.77 20 2.77 47 2.77 36 2.77 40 2.78 28 2.78 55 2.79 53 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 20 2.78 46 2.78 24 2.79 58 2.79 57 2.80 51 2.81 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.81 37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77 41 2.77 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.80 57 2.80 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 36 2.77 34 2.78 55 2.80 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 38 2.77 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.331 0.582 0.156- 25 2.76 27 2.77 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.80 62 2.81 44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77 34 2.77 53 2.80 54 2.80 63 2.81 48 0.832 0.081 0.156- 32 2.77 30 2.77 42 2.77 46 2.77 37 2.77 47 2.77 44 2.77 29 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 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 2.79 51 2.79 37 2.79 49 2.79 39 2.80 33 2.80 51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 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 2.75 54 2.76 62 2.77 34 2.79 55 2.80 43 2.80 47 2.80 49 2.80 51 2.80 54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80 40 2.81 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 34 2.79 51 2.79 53 2.80 40 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 2.81 37 2.81 57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 58 2.79 46 2.79 39 2.80 35 2.80 58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.82 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 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 2.77 53 2.77 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- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81 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 2.81 38 2.81 65 0.504 0.357 0.327- 69 1.12 66 1.71 67 2.42 66 0.412 0.532 0.316- 69 1.01 65 1.71 67 2.29 49 2.70 62 2.77 67 0.254 0.457 0.324- 70 0.99 68 1.54 66 2.29 65 2.42 68 0.097 0.561 0.322- 70 1.00 67 1.54 69 0.411 0.459 0.337- 66 1.01 65 1.12 70 0.166 0.462 0.314- 67 0.99 68 1.00 71 0.565 0.441 0.393- 72 0.286 0.580 0.413- 73 0.430 0.447 0.400- 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) 0.664485370 0.665228200 0.000499600 0.414502850 0.915198520 0.000492710 0.414510570 0.665217590 0.000503200 0.164498910 0.915232570 0.000473730 0.914493660 0.415187870 0.000500030 0.914485150 0.165199030 0.000474110 0.664506670 0.415204110 0.000478850 0.164482770 0.165202920 0.000497520 0.914474900 0.915255990 0.000489420 0.914475490 0.665244530 0.000500050 0.664497440 0.915213550 0.000482890 0.164490200 0.665232090 0.000504150 0.664544750 0.165182210 0.000481760 0.414529400 0.415203220 0.000503650 0.414527430 0.165191770 0.000502140 0.164502120 0.415208170 0.000487370 0.747852720 0.748477350 0.078717710 0.747857250 0.498545990 0.078705410 0.497854470 0.748509260 0.078745470 0.997981440 0.498475250 0.078790700 0.497814330 0.998509440 0.078711390 0.247766510 0.248650880 0.078775700 0.247877770 0.998534160 0.078700520 0.997957150 0.248639120 0.078775210 0.497803040 0.498574430 0.078713340 0.247853940 0.748523770 0.078715830 0.247769780 0.498486150 0.078783710 0.997924700 0.748369680 0.078733930 0.747903050 0.248482060 0.078705460 0.747849190 0.998548020 0.078714120 0.497684470 0.248593750 0.078738840 0.997848030 0.998527780 0.078702940 0.330746930 0.331550640 0.156754260 0.081912720 0.580861220 0.156889750 0.082205640 0.331858940 0.157090100 0.831443710 0.581242440 0.156316220 0.581815600 0.081433530 0.156183570 0.581718730 0.831240020 0.156290960 0.331652990 0.080982620 0.156275160 0.831695200 0.831400890 0.156141000 0.581653210 0.580995710 0.156375640 0.582048870 0.330910700 0.156045220 0.331492470 0.581601010 0.156377930 0.831854860 0.331034390 0.156184920 0.331456950 0.831253140 0.156316750 0.081258870 0.081458390 0.156135860 0.081230570 0.831456250 0.156192340 0.831598110 0.081350040 0.156421870 0.417758020 0.413265760 0.234677890 0.416978960 0.161747570 0.235282680 0.165280540 0.413194850 0.237094180 0.665848580 0.163488080 0.235897990 0.165149180 0.665921910 0.235361630 0.914889190 0.914376150 0.235554550 0.913298690 0.665302000 0.235284460 0.665432140 0.913746200 0.235555070 0.165597440 0.161986140 0.235351760 0.913702740 0.413936500 0.235451560 0.915347510 0.163768610 0.235644960 0.665894450 0.413751830 0.235794140 0.415707390 0.913253460 0.235591720 0.416000760 0.664064770 0.236008750 0.165499230 0.913968760 0.235515210 0.665041520 0.663960280 0.235679290 0.504207020 0.356882970 0.326986160 0.412253870 0.531506700 0.316353790 0.253844500 0.457421560 0.323814590 0.096528050 0.560834720 0.321942210 0.411141620 0.459038910 0.337014040 0.165779770 0.462389730 0.313865890 0.564819480 0.440575410 0.393414190 0.286440830 0.580169050 0.412802380 0.430331720 0.447288110 0.400249280 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) 0.66448537 0.66522820 0.00049960 0.41450285 0.91519852 0.00049271 0.41451057 0.66521759 0.00050320 0.16449891 0.91523257 0.00047373 0.91449366 0.41518787 0.00050003 0.91448515 0.16519903 0.00047411 0.66450667 0.41520411 0.00047885 0.16448277 0.16520292 0.00049752 0.91447490 0.91525599 0.00048942 0.91447549 0.66524453 0.00050005 0.66449744 0.91521355 0.00048289 0.16449020 0.66523209 0.00050415 0.66454475 0.16518221 0.00048176 0.41452940 0.41520322 0.00050365 0.41452743 0.16519177 0.00050214 0.16450212 0.41520817 0.00048737 0.74785272 0.74847735 0.07871771 0.74785725 0.49854599 0.07870541 0.49785447 0.74850926 0.07874547 0.99798144 0.49847525 0.07879070 0.49781433 0.99850944 0.07871139 0.24776651 0.24865088 0.07877570 0.24787777 0.99853416 0.07870052 0.99795715 0.24863912 0.07877521 0.49780304 0.49857443 0.07871334 0.24785394 0.74852377 0.07871583 0.24776978 0.49848615 0.07878371 0.99792470 0.74836968 0.07873393 0.74790305 0.24848206 0.07870546 0.74784919 0.99854802 0.07871412 0.49768447 0.24859375 0.07873884 0.99784803 0.99852778 0.07870294 0.33074693 0.33155064 0.15675426 0.08191272 0.58086122 0.15688975 0.08220564 0.33185894 0.15709010 0.83144371 0.58124244 0.15631622 0.58181560 0.08143353 0.15618357 0.58171873 0.83124002 0.15629096 0.33165299 0.08098262 0.15627516 0.83169520 0.83140089 0.15614100 0.58165321 0.58099571 0.15637564 0.58204887 0.33091070 0.15604522 0.33149247 0.58160101 0.15637793 0.83185486 0.33103439 0.15618492 0.33145695 0.83125314 0.15631675 0.08125887 0.08145839 0.15613586 0.08123057 0.83145625 0.15619234 0.83159811 0.08135004 0.15642187 0.41775802 0.41326576 0.23467789 0.41697896 0.16174757 0.23528268 0.16528054 0.41319485 0.23709418 0.66584858 0.16348808 0.23589799 0.16514918 0.66592191 0.23536163 0.91488919 0.91437615 0.23555455 0.91329869 0.66530200 0.23528446 0.66543214 0.91374620 0.23555507 0.16559744 0.16198614 0.23535176 0.91370274 0.41393650 0.23545156 0.91534751 0.16376861 0.23564496 0.66589445 0.41375183 0.23579414 0.41570739 0.91325346 0.23559172 0.41600076 0.66406477 0.23600875 0.16549923 0.91396876 0.23551521 0.66504152 0.66396028 0.23567929 0.50420702 0.35688297 0.32698616 0.41225387 0.53150670 0.31635379 0.25384450 0.45742156 0.32381459 0.09652805 0.56083472 0.32194221 0.41114162 0.45903891 0.33701404 0.16577977 0.46238973 0.31386589 0.56481948 0.44057541 0.39341419 0.28644083 0.58016905 0.41280238 0.43033172 0.44728811 0.40024928 position of ions in cartesian coordinates (Angst): 11.05474168 6.38721304 0.01451458 9.66890846 8.78731227 0.01431441 8.28323734 6.38711117 0.01461917 6.89732862 8.78763920 0.01376300 12.44047250 3.98644161 0.01452708 11.05457759 1.58616457 0.01377404 9.66898186 3.98659754 0.01391175 2.73939804 1.58620192 0.01445416 15.21236698 8.78786407 0.01421883 13.82644757 6.38736984 0.01452766 12.44065671 8.78745658 0.01402912 5.51136697 6.38725039 0.01464677 8.28342022 1.58600307 0.01399629 6.89750402 3.98658900 0.01463225 5.51155628 1.58609486 0.01458838 4.12550410 3.98663652 0.01415927 12.44051459 7.18653282 2.28693924 11.05508289 4.78680767 2.28658190 9.66898598 7.18683921 2.28774574 13.82779254 4.78612846 2.28905978 11.05440437 9.58722513 2.28675563 4.12534608 2.38743057 2.28862399 8.28351985 9.58746248 2.28643983 12.44256922 2.38731766 2.28860976 8.28291462 4.78708074 2.28681228 6.89733563 7.18697852 2.28688462 5.51033158 4.78623311 2.28885670 15.21244068 7.18549902 2.28741047 9.66937386 2.38580964 2.28658335 13.82672964 9.58759556 2.28683494 6.89584472 2.38688204 2.28755312 16.59832949 9.58740123 2.28651014 5.50489231 3.18339567 4.55408915 4.12813306 5.57716038 4.55802546 2.75104902 3.18635582 4.56384611 12.44022120 5.58082068 4.54136303 6.90195384 0.78188704 4.53750922 11.05739442 7.98118164 4.54062916 4.12592650 0.77755761 4.54017014 13.82975023 7.98272624 4.53627246 9.66945126 5.57845169 4.54308932 8.28750423 3.17725126 4.53348982 6.89929969 5.58426350 4.54315585 11.05776384 3.17843888 4.53754845 8.28283991 7.98130761 4.54137842 1.35246942 0.78212573 4.53612313 5.50973108 7.98325778 4.53776401 9.67080464 0.78108540 4.54443241 6.92255919 3.96798640 6.81795845 5.51964340 1.55302525 6.83552906 4.12297363 3.96730556 6.88815750 8.28848433 1.56973682 6.85340530 5.52249700 6.39387372 6.83782274 15.21208283 8.77941625 6.84342754 13.81371909 6.38792164 6.83558077 12.44288545 8.77336777 6.84344264 2.73392422 1.55531588 6.83753600 12.42476675 3.97442654 6.84043543 11.05620903 1.57243034 6.84605416 9.67631740 3.97265342 6.85038820 9.67148073 8.76863670 6.84450741 8.29336833 6.37604233 6.85662314 6.90141320 8.77550468 6.84228461 11.05387900 6.37503906 6.84705153 7.56845542 3.42662497 9.49973622 7.51699794 5.10328114 9.19084024 5.35004191 4.39194994 9.40759447 4.17915586 5.38487520 9.35319732 7.10294499 4.40747899 9.79107031 4.40121788 4.43965201 9.11856075 8.70440451 4.23020101 11.42963063 6.39187868 5.57051448 11.99290429 7.25056373 4.29465325 11.62820648 -------------------------------------------------------------------------------------------------------- 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 4712 (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) : 0.4221583E+04 (-0.2538229E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14405.031002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156421 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402224.50284031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98258554 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00000613 eigenvalues EBANDS = 2471.31990724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.58349912 eV energy without entropy = 4221.58350525 energy(sigma->0) = 4221.58350116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4324131E+04 (-0.3926185E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14405.031002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156421 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402224.50284031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98258554 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00126744 eigenvalues EBANDS = -1852.80982800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.54749743 eV energy without entropy = -102.54622999 energy(sigma->0) = -102.54707495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3226024E+03 (-0.3017271E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14405.031002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156421 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402224.50284031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98258554 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01247409 eigenvalues EBANDS = -2175.42592750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.14985539 eV energy without entropy = -425.16232948 energy(sigma->0) = -425.15401342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.8587797E+01 (-0.8472660E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14405.031002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156421 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402224.50284031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98258554 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01548054 eigenvalues EBANDS = -2184.01673064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.73765209 eV energy without entropy = -433.75313263 energy(sigma->0) = -433.74281227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2874317E+00 (-0.2865759E+00) number of electron 674.0000010 magnetization 69.7960708 augmentation part 188.6858047 magnetization 54.5680061 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14405.031002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99359E+01 rms(broyden)= 0.99356E+01 rms(prec ) = 0.10003E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156421 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402224.50284031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98258554 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01555363 eigenvalues EBANDS = -2184.30423547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.02508383 eV energy without entropy = -434.04063745 energy(sigma->0) = -434.03026837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5589134E+02 (-0.1094872E+02) number of electron 674.0000010 magnetization 66.6807400 augmentation part 198.7339585 magnetization 48.2879320 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.276188 electrons x Angstroem Tr[quadrupol] -14395.279770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002232 eV added-field ion interaction 13.977640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68123E+01 rms(broyden)= 0.68119E+01 rms(prec ) = 0.70874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.62763351 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401473.77103767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.09549363 PAW double counting = 52052.05114158 -50343.43186414 entropy T*S EENTRO = 0.00625451 eigenvalues EBANDS = -2811.00173009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.13374381 eV energy without entropy = -378.13999832 energy(sigma->0) = -378.13582864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.2281786E+03 (-0.2300326E+02) number of electron 674.0000010 magnetization 64.7675819 augmentation part 188.2795932 magnetization 46.5889844 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -4.247748 electrons x Angstroem Tr[quadrupol] -14410.685846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.527862 eV added-field ion interaction -164.280273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12326E+02 rms(broyden)= 0.12325E+02 rms(prec ) = 0.15177E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 1.2343 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1188.84408982 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -402289.79886246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29836136 PAW double counting = 56717.00500598 -55050.24254240 entropy T*S EENTRO = -0.00072065 eigenvalues EBANDS = -1987.70800709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -606.31231058 eV energy without entropy = -606.31158992 energy(sigma->0) = -606.31207036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) : 0.1043355E+03 (-0.9574562E+01) number of electron 674.0000011 magnetization 62.5724476 augmentation part 197.6559263 magnetization 49.0623227 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 3.119369 electrons x Angstroem Tr[quadrupol] -14415.417370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.284667 eV added-field ion interaction 139.254650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87654E+01 rms(broyden)= 0.87650E+01 rms(prec ) = 0.10565E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 1.5665 0.4088 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1492.62220841 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401913.76837623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.83713882 PAW double counting = 59186.40438976 -57547.44595344 entropy T*S EENTRO = -0.00387336 eigenvalues EBANDS = -2536.91266313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.97676430 eV energy without entropy = -501.97289094 energy(sigma->0) = -501.97547318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10275 total energy-change (2. order) : 0.1019961E+03 (-0.6332007E+01) number of electron 674.0000010 magnetization 60.3684266 augmentation part 201.7531540 magnetization 47.9681770 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.314522 electrons x Angstroem Tr[quadrupol] -14393.422289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002894 eV added-field ion interaction -10.287199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48389E+01 rms(broyden)= 0.48384E+01 rms(prec ) = 0.62601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 1.8480 0.6317 0.3588 0.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.36213188 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401393.07002998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37270997 PAW double counting = 61246.72403955 -59629.99457832 entropy T*S EENTRO = 0.01458764 eigenvalues EBANDS = -2786.67987232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.98064672 eV energy without entropy = -399.99523436 energy(sigma->0) = -399.98550926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.8906044E+01 (-0.2423462E+01) number of electron 674.0000011 magnetization 58.7054859 augmentation part 201.1642278 magnetization 42.9904783 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.943448 electrons x Angstroem Tr[quadrupol] -14406.466247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026040 eV added-field ion interaction 30.857768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43583E+01 rms(broyden)= 0.43580E+01 rms(prec ) = 0.56678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7299 2.1057 0.7196 0.3471 0.3471 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.48395381 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401700.92692622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.62660822 PAW double counting = 61544.33232697 -59924.74022954 entropy T*S EENTRO = -0.01032594 eigenvalues EBANDS = -2516.13037512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.07460295 eV energy without entropy = -391.06427700 energy(sigma->0) = -391.07116097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10003 total energy-change (2. order) : 0.1478370E+02 (-0.1331524E+01) number of electron 674.0000011 magnetization 57.0930245 augmentation part 201.1832991 magnetization 40.3765339 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.309175 electrons x Angstroem Tr[quadrupol] -14400.555441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002796 eV added-field ion interaction -9.189870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24456E+01 rms(broyden)= 0.24453E+01 rms(prec ) = 0.30355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 2.0735 0.7290 0.7290 0.1275 0.2690 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45955862 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401638.30249398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.79947003 PAW double counting = 62165.29470033 -60550.64104837 entropy T*S EENTRO = 0.02030908 eigenvalues EBANDS = -2519.21176009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.29089952 eV energy without entropy = -376.31120860 energy(sigma->0) = -376.29766921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9761 total energy-change (2. order) : 0.1313413E+01 (-0.2919883E+00) number of electron 674.0000011 magnetization 56.2773087 augmentation part 200.5620756 magnetization 40.2229785 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.377065 electrons x Angstroem Tr[quadrupol] -14404.379578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004159 eV added-field ion interaction 11.207817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15606E+01 rms(broyden)= 0.15605E+01 rms(prec ) = 0.17287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 1.8941 0.8513 0.8513 0.3379 0.3379 0.2781 0.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.85588308 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401744.47781429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89285562 PAW double counting = 62011.60813552 -60393.00096115 entropy T*S EENTRO = -0.00146836 eigenvalues EBANDS = -2435.14448227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.97748699 eV energy without entropy = -374.97601863 energy(sigma->0) = -374.97699754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.1106785E+00 (-0.1544706E+00) number of electron 674.0000011 magnetization 55.1264946 augmentation part 200.5773077 magnetization 38.7528116 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.291634 electrons x Angstroem Tr[quadrupol] -14403.411250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002488 eV added-field ion interaction 6.928224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12002E+01 rms(broyden)= 0.12002E+01 rms(prec ) = 0.12674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6521 1.9493 0.8688 0.8688 0.5356 0.3106 0.3106 0.1274 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57796127 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401720.03044868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04769850 PAW double counting = 61728.71332088 -60107.01332369 entropy T*S EENTRO = -0.00818866 eigenvalues EBANDS = -2458.44419295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.86680847 eV energy without entropy = -374.85861981 energy(sigma->0) = -374.86407892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.2584072E+01 (-0.6867890E-01) number of electron 674.0000011 magnetization 52.7844968 augmentation part 200.6675151 magnetization 36.7614306 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.375755 electrons x Angstroem Tr[quadrupol] -14402.457389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004131 eV added-field ion interaction 10.047767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10501E+01 rms(broyden)= 0.10501E+01 rms(prec ) = 0.11085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 2.1437 1.0447 1.0447 0.7335 0.1274 0.3396 0.3396 0.3012 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69586159 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401695.21199200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78378758 PAW double counting = 61777.16701157 -60155.93654578 entropy T*S EENTRO = -0.00542813 eigenvalues EBANDS = -2486.23394052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.45088082 eV energy without entropy = -377.44545269 energy(sigma->0) = -377.44907144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.3112912E+01 (-0.5784612E-01) number of electron 674.0000011 magnetization 48.9253681 augmentation part 200.8149653 magnetization 33.2598262 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.581296 electrons x Angstroem Tr[quadrupol] -14401.448901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009885 eV added-field ion interaction 17.278319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88772E+00 rms(broyden)= 0.88769E+00 rms(prec ) = 0.92160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7432 2.2820 1.2257 1.2257 0.8506 0.5493 0.1274 0.3140 0.3140 0.3246 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.92065919 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401671.60315220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28002249 PAW double counting = 62055.00917721 -60436.47140917 entropy T*S EENTRO = -0.01114091 eigenvalues EBANDS = -2514.97831450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.56379303 eV energy without entropy = -380.55265211 energy(sigma->0) = -380.56007939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.6246331E+01 (-0.1388213E+00) number of electron 674.0000011 magnetization 48.0311311 augmentation part 201.0334189 magnetization 32.8294202 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.638767 electrons x Angstroem Tr[quadrupol] -14400.527674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011937 eV added-field ion interaction 20.892439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12705E+01 rms(broyden)= 0.12693E+01 rms(prec ) = 0.13600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 2.2352 1.1935 1.1935 0.9643 0.4573 0.4573 0.2932 0.2932 0.1274 0.2182 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.53272734 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401666.45168697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.54560347 PAW double counting = 62098.44972558 -60479.77556975 entropy T*S EENTRO = -0.00040421 eigenvalues EBANDS = -2526.40088442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.81012409 eV energy without entropy = -386.80971988 energy(sigma->0) = -386.80998935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.6074353E+00 (-0.3746639E-01) number of electron 674.0000011 magnetization 45.0127521 augmentation part 200.5244454 magnetization 30.0367458 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.505184 electrons x Angstroem Tr[quadrupol] -14401.564007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007466 eV added-field ion interaction 18.030550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85114E+00 rms(broyden)= 0.85002E+00 rms(prec ) = 0.98181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 1.8832 1.8832 0.9852 0.9852 0.7180 0.5098 0.3185 0.3185 0.1274 0.2411 0.2411 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.67530869 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401700.71582643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.41731360 PAW double counting = 62016.07927214 -60396.40791183 entropy T*S EENTRO = -0.00189642 eigenvalues EBANDS = -2490.53931338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.20268877 eV energy without entropy = -386.20079235 energy(sigma->0) = -386.20205663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.4927727E+01 (-0.1273236E+00) number of electron 674.0000011 magnetization 41.6678691 augmentation part 200.2503715 magnetization 27.6211128 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.624949 electrons x Angstroem Tr[quadrupol] -14402.029723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011426 eV added-field ion interaction 18.575857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62563E+00 rms(broyden)= 0.62558E+00 rms(prec ) = 0.66641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 2.2431 2.2431 0.9843 0.9843 0.7567 0.7567 0.4484 0.1274 0.3043 0.3043 0.2650 0.2650 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.21665689 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401727.19819670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28774531 PAW double counting = 61870.34077235 -60248.89573309 entropy T*S EENTRO = -0.01124905 eigenvalues EBANDS = -2468.16077645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.13041587 eV energy without entropy = -391.11916682 energy(sigma->0) = -391.12666618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12255 total energy-change (2. order) :-0.4463612E+01 (-0.1279012E+00) number of electron 674.0000011 magnetization 38.9324152 augmentation part 200.1462483 magnetization 26.1217139 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.631103 electrons x Angstroem Tr[quadrupol] -14402.986949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011652 eV added-field ion interaction 30.056630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61566E+00 rms(broyden)= 0.61564E+00 rms(prec ) = 0.63923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 2.4141 2.4141 1.0399 1.0399 0.7719 0.7719 0.4936 0.1274 0.3053 0.3053 0.2898 0.2662 0.2662 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.69720318 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401739.91383270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.38417105 PAW double counting = 61716.80853363 -60094.15334457 entropy T*S EENTRO = -0.01748004 eigenvalues EBANDS = -2469.68964309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.59402766 eV energy without entropy = -395.57654762 energy(sigma->0) = -395.58820098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.2957893E+01 (-0.7770531E-01) number of electron 674.0000011 magnetization 34.3584217 augmentation part 200.0751539 magnetization 22.6570812 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.609984 electrons x Angstroem Tr[quadrupol] -14403.571337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010885 eV added-field ion interaction 30.870792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54092E+00 rms(broyden)= 0.54091E+00 rms(prec ) = 0.55255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 2.7653 2.7653 1.1580 1.1580 0.8152 0.8152 0.6992 0.4025 0.1274 0.3090 0.3090 0.2665 0.2665 0.2115 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.51213224 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401750.07487560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.27988015 PAW double counting = 61629.43436272 -60006.25409973 entropy T*S EENTRO = -0.01860368 eigenvalues EBANDS = -2461.72108155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.55192057 eV energy without entropy = -398.53331689 energy(sigma->0) = -398.54571934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12743 total energy-change (2. order) :-0.4519248E+01 (-0.1638370E+00) number of electron 674.0000011 magnetization 28.3617025 augmentation part 199.9809965 magnetization 18.4391440 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.585756 electrons x Angstroem Tr[quadrupol] -14403.973827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010038 eV added-field ion interaction 24.401618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58938E+00 rms(broyden)= 0.58936E+00 rms(prec ) = 0.63716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 3.7730 2.6669 1.2910 1.2910 0.8507 0.8507 0.7237 0.1274 0.3847 0.3847 0.3037 0.3037 0.2544 0.2544 0.2120 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.04380559 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401759.66875121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.02242461 PAW double counting = 61539.49735064 -59915.99714981 entropy T*S EENTRO = -0.01230649 eigenvalues EBANDS = -2447.24690718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.07116897 eV energy without entropy = -403.05886248 energy(sigma->0) = -403.06706681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13209 total energy-change (2. order) :-0.3787361E+01 (-0.1977975E+00) number of electron 674.0000011 magnetization 23.8659769 augmentation part 199.8630010 magnetization 16.2683108 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.532204 electrons x Angstroem Tr[quadrupol] -14404.527481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008286 eV added-field ion interaction 20.582831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60037E+00 rms(broyden)= 0.60036E+00 rms(prec ) = 0.68308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 4.6662 2.5787 1.3881 1.3881 0.8678 0.8678 0.7119 0.4789 0.4789 0.1274 0.3064 0.3064 0.2689 0.2689 0.2416 0.2155 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.22677020 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401762.49907963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28984342 PAW double counting = 61450.94662461 -59827.34661739 entropy T*S EENTRO = -0.02691615 eigenvalues EBANDS = -2441.73952038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.85853046 eV energy without entropy = -406.83161430 energy(sigma->0) = -406.84955840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12104 total energy-change (2. order) :-0.2144159E+01 (-0.9278791E-01) number of electron 674.0000011 magnetization 23.1822574 augmentation part 199.8151990 magnetization 17.8244767 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.483942 electrons x Angstroem Tr[quadrupol] -14404.683519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006852 eV added-field ion interaction 17.272389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61702E+00 rms(broyden)= 0.61701E+00 rms(prec ) = 0.68982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 4.6278 2.5035 1.3529 1.3529 0.8742 0.8742 0.7321 0.2690 0.4771 0.4771 0.1274 0.3065 0.3065 0.2679 0.2679 0.2480 0.2145 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.91776296 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401755.24192534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54942955 PAW double counting = 61408.93894012 -59785.65848743 entropy T*S EENTRO = -0.02797513 eigenvalues EBANDS = -2445.77079887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00268926 eV energy without entropy = -408.97471413 energy(sigma->0) = -408.99336422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.7704682E+00 (-0.4367083E-02) number of electron 674.0000011 magnetization 24.8301735 augmentation part 199.8106123 magnetization 19.8400430 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.475279 electrons x Angstroem Tr[quadrupol] -14404.685375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006608 eV added-field ion interaction 16.963205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60991E+00 rms(broyden)= 0.60991E+00 rms(prec ) = 0.67890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 4.6967 2.3624 1.1765 1.3378 1.3378 0.9050 0.9050 0.7359 0.5762 0.4493 0.1274 0.3085 0.3085 0.2760 0.2760 0.2525 0.2241 0.2119 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.60882187 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401753.40917786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79595749 PAW double counting = 61400.78423536 -59777.55372558 entropy T*S EENTRO = -0.02595284 eigenvalues EBANDS = -2447.26368081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77315750 eV energy without entropy = -409.74720466 energy(sigma->0) = -409.76450655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) : 0.2510475E+00 (-0.5926778E-02) number of electron 674.0000011 magnetization 27.6370816 augmentation part 199.8340785 magnetization 21.6152600 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.487032 electrons x Angstroem Tr[quadrupol] -14404.513719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006939 eV added-field ion interaction 15.929571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59462E+00 rms(broyden)= 0.59462E+00 rms(prec ) = 0.66114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 4.9962 2.2101 2.2380 1.3509 1.3509 0.9253 0.9253 0.7410 0.6302 0.4612 0.1274 0.3061 0.3061 0.3153 0.3153 0.2495 0.2495 0.2153 0.2153 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57485671 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401756.36732029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02962158 PAW double counting = 61440.43081242 -59817.28511401 entropy T*S EENTRO = -0.03052192 eigenvalues EBANDS = -2443.16480935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52210999 eV energy without entropy = -409.49158807 energy(sigma->0) = -409.51193602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11682 total energy-change (2. order) : 0.5111828E+00 (-0.1341400E-01) number of electron 674.0000011 magnetization 30.5944424 augmentation part 199.8756579 magnetization 22.8104254 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.496989 electrons x Angstroem Tr[quadrupol] -14404.280295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007226 eV added-field ion interaction 16.255237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54075E+00 rms(broyden)= 0.54074E+00 rms(prec ) = 0.59515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 5.9564 3.7273 2.1210 1.4256 1.4256 0.9491 0.9491 0.8240 0.6573 0.6573 0.4261 0.1274 0.3069 0.3069 0.3280 0.2647 0.2647 0.2433 0.2140 0.1908 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.90023622 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401756.36414856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61208503 PAW double counting = 61518.62024313 -59895.80174842 entropy T*S EENTRO = -0.02235004 eigenvalues EBANDS = -2443.24560946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01092724 eV energy without entropy = -408.98857719 energy(sigma->0) = -409.00347722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12357 total energy-change (2. order) :-0.2421678E+00 (-0.1613752E-01) number of electron 674.0000011 magnetization 35.3961809 augmentation part 199.9397682 magnetization 26.2594710 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.500492 electrons x Angstroem Tr[quadrupol] -14403.844641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007328 eV added-field ion interaction 14.876520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56149E+00 rms(broyden)= 0.56148E+00 rms(prec ) = 0.61633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 5.8202 5.6785 2.0922 1.4934 1.4934 0.9668 0.9668 0.7376 0.7376 0.6765 0.4418 0.1274 0.3698 0.3066 0.3066 0.2769 0.2769 0.2516 0.2516 0.2138 0.1905 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.52141688 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401745.20944528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67951596 PAW double counting = 61576.96410367 -59954.63134297 entropy T*S EENTRO = -0.01275463 eigenvalues EBANDS = -2452.85495357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25309508 eV energy without entropy = -409.24034045 energy(sigma->0) = -409.24884354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) : 0.3200554E+00 (-0.1338252E-01) number of electron 674.0000011 magnetization 27.1258537 augmentation part 199.9475857 magnetization 16.9128596 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.495914 electrons x Angstroem Tr[quadrupol] -14403.627316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007195 eV added-field ion interaction 14.740458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72429E+00 rms(broyden)= 0.72428E+00 rms(prec ) = 0.77273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 7.0852 3.0006 2.0469 1.4872 1.4872 0.9623 0.9623 0.5451 0.8079 0.7131 0.7131 0.4522 0.1274 0.3626 0.3069 0.3069 0.2941 0.2687 0.2687 0.2462 0.2139 0.1906 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.38548900 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401742.94557901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24740153 PAW double counting = 61644.82082505 -60022.80153066 entropy T*S EENTRO = -0.00230019 eigenvalues EBANDS = -2454.92771028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93303970 eV energy without entropy = -408.93073950 energy(sigma->0) = -408.93227297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13234 total energy-change (2. order) :-0.1038277E+01 (-0.4593165E-01) number of electron 674.0000011 magnetization 22.7232314 augmentation part 199.9650094 magnetization 14.7390401 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.484560 electrons x Angstroem Tr[quadrupol] -14403.929954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006869 eV added-field ion interaction 15.848699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54067E+00 rms(broyden)= 0.54066E+00 rms(prec ) = 0.59755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 9.3945 1.7376 1.7376 1.8954 1.6445 1.6445 0.9819 0.9819 0.8427 0.8427 0.6207 0.5438 0.4119 0.1274 0.3068 0.3068 0.3318 0.2884 0.2640 0.2640 0.2426 0.2140 0.1905 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.49405557 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401733.20645288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94015424 PAW double counting = 61532.38283358 -59910.23524065 entropy T*S EENTRO = -0.01726022 eigenvalues EBANDS = -2465.61977163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97131712 eV energy without entropy = -409.95405689 energy(sigma->0) = -409.96556371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13148 total energy-change (2. order) :-0.1017511E+01 (-0.3035551E-01) number of electron 674.0000011 magnetization 19.6060201 augmentation part 199.9411370 magnetization 13.5871403 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.462997 electrons x Angstroem Tr[quadrupol] -14403.633709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006271 eV added-field ion interaction 12.380632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55204E+00 rms(broyden)= 0.55203E+00 rms(prec ) = 0.58143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 11.1376 1.9204 1.9204 1.7985 1.7371 1.7371 0.9919 0.9919 0.9005 0.9005 0.5764 0.5764 0.4411 0.1274 0.3063 0.3063 0.3308 0.3308 0.2637 0.2637 0.2138 0.2383 0.2383 0.1905 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.02658569 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401717.10998273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69234735 PAW double counting = 61504.08117631 -59882.29963635 entropy T*S EENTRO = -0.03006717 eigenvalues EBANDS = -2477.63961645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98882848 eV energy without entropy = -410.95876131 energy(sigma->0) = -410.97880609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) :-0.1017187E+01 (-0.1129703E-01) number of electron 674.0000011 magnetization 16.0939172 augmentation part 199.9267555 magnetization 11.5082324 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.453219 electrons x Angstroem Tr[quadrupol] -14403.345465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006009 eV added-field ion interaction 10.766917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57226E+00 rms(broyden)= 0.57225E+00 rms(prec ) = 0.58841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 12.4817 1.9963 1.9963 1.7537 1.7537 1.7545 1.0017 1.0017 0.9285 0.9285 0.5632 0.5115 0.5115 0.3821 0.3821 0.1274 0.3062 0.3062 0.2685 0.2685 0.2662 0.2466 0.2137 0.1905 0.1723 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.41313299 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401699.79544208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41237777 PAW double counting = 61498.43600163 -59876.95990849 entropy T*S EENTRO = -0.02435801 eigenvalues EBANDS = -2492.77818440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00601571 eV energy without entropy = -411.98165770 energy(sigma->0) = -411.99789637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.8877534E+00 (-0.8448194E-02) number of electron 674.0000011 magnetization 8.5797155 augmentation part 199.9314163 magnetization 5.4795612 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.447224 electrons x Angstroem Tr[quadrupol] -14403.140245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005851 eV added-field ion interaction 10.624492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56613E+00 rms(broyden)= 0.56612E+00 rms(prec ) = 0.57713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 15.6932 1.8620 1.8620 1.7207 1.7207 1.6046 1.2040 1.2040 0.9315 0.9315 0.6447 0.6447 0.5799 0.4235 0.3913 0.1274 0.3069 0.3069 0.2787 0.2787 0.2648 0.2648 0.2421 0.2140 0.1906 0.1731 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.27086569 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401682.79429542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31646878 PAW double counting = 61472.24744766 -59850.85513236 entropy T*S EENTRO = -0.00651600 eigenvalues EBANDS = -2509.36297231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89376910 eV energy without entropy = -412.88725310 energy(sigma->0) = -412.89159710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.8454967E+00 (-0.2287215E-01) number of electron 674.0000011 magnetization 7.3817726 augmentation part 199.9880508 magnetization 5.9300086 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.449507 electrons x Angstroem Tr[quadrupol] -14402.863452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005911 eV added-field ion interaction 10.678727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33557E+00 rms(broyden)= 0.33557E+00 rms(prec ) = 0.35333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 16.2712 1.8409 1.8409 1.7132 1.7132 1.5306 1.2306 1.2306 0.9362 0.9362 0.6426 0.6426 0.5448 0.4176 0.4176 0.1274 0.3075 0.3075 0.2866 0.2866 0.2568 0.2568 0.2397 0.2147 0.1984 0.1901 0.1748 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.32504150 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401653.76853416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18879175 PAW double counting = 61404.03709905 -59782.65038579 entropy T*S EENTRO = 0.01633487 eigenvalues EBANDS = -2538.17797787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73926578 eV energy without entropy = -413.75560066 energy(sigma->0) = -413.74471074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2704126E+00 (-0.1379448E-02) number of electron 674.0000011 magnetization 6.8593467 augmentation part 199.9910764 magnetization 5.5710849 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.448742 electrons x Angstroem Tr[quadrupol] -14402.790593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005891 eV added-field ion interaction 10.660570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27446E+00 rms(broyden)= 0.27446E+00 rms(prec ) = 0.29049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 16.7191 2.0064 2.0064 1.8530 1.8530 1.3469 1.0336 1.0336 0.8924 0.8924 0.8188 0.8188 0.6314 0.6314 0.5821 0.4240 0.3632 0.3066 0.3066 0.1274 0.2989 0.2657 0.2657 0.2535 0.2430 0.2139 0.1905 0.1728 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.30690435 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401649.02945821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88384048 PAW double counting = 61401.69618770 -59780.34355222 entropy T*S EENTRO = 0.01457861 eigenvalues EBANDS = -2542.82854397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00967838 eV energy without entropy = -414.02425699 energy(sigma->0) = -414.01453792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.1686519E+00 (-0.1345168E-02) number of electron 674.0000011 magnetization 5.3997102 augmentation part 200.0090573 magnetization 4.2396589 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.449782 electrons x Angstroem Tr[quadrupol] -14402.589518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005918 eV added-field ion interaction 10.685282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25279E+00 rms(broyden)= 0.25279E+00 rms(prec ) = 0.26846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 18.0986 2.1671 2.1671 2.0132 2.0132 1.1673 1.1673 1.2282 0.9821 0.9821 0.8635 0.8635 0.6571 0.6571 0.5973 0.4336 0.1274 0.3600 0.3067 0.3067 0.3018 0.2649 0.2649 0.2755 0.2447 0.2447 0.2139 0.1905 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.33158847 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401640.41288874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66217954 PAW double counting = 61414.40986155 -59793.19539605 entropy T*S EENTRO = 0.01270136 eigenvalues EBANDS = -2551.27674133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17833033 eV energy without entropy = -414.19103168 energy(sigma->0) = -414.18256411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11686 total energy-change (2. order) :-0.2918335E+00 (-0.3095019E-02) number of electron 674.0000011 magnetization 3.2940785 augmentation part 200.0541265 magnetization 2.3948579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.459118 electrons x Angstroem Tr[quadrupol] -14402.107978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006167 eV added-field ion interaction 10.907069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20358E+00 rms(broyden)= 0.20357E+00 rms(prec ) = 0.22146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 20.0702 2.1762 2.1762 2.1095 2.1095 1.2877 1.2877 1.2131 0.9864 0.9864 0.8220 0.8220 0.7272 0.7272 0.5334 0.5334 0.4026 0.1274 0.3538 0.3066 0.3066 0.3029 0.2653 0.2653 0.2501 0.2436 0.2139 0.1905 0.1726 0.1726 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.55312763 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401619.08827990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19931282 PAW double counting = 61436.23172387 -59815.31122703 entropy T*S EENTRO = 0.00807498 eigenvalues EBANDS = -2572.35326104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47016380 eV energy without entropy = -414.47823878 energy(sigma->0) = -414.47285546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.2032949E+00 (-0.2691432E-02) number of electron 674.0000011 magnetization 1.9758795 augmentation part 200.0895611 magnetization 1.5064991 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.470601 electrons x Angstroem Tr[quadrupol] -14401.587248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006479 eV added-field ion interaction 11.179861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12954E+00 rms(broyden)= 0.12953E+00 rms(prec ) = 0.14329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 21.0880 2.3931 2.3931 1.9977 1.9977 1.3227 1.3227 1.2605 1.0084 1.0084 0.8557 0.8557 0.7362 0.7362 0.5633 0.5633 0.4209 0.1274 0.3580 0.3066 0.3066 0.3302 0.2933 0.2656 0.2656 0.2492 0.2440 0.2139 0.1905 0.1730 0.1730 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.82560735 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401596.10542086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79582704 PAW double counting = 61450.57130089 -59829.89535137 entropy T*S EENTRO = 0.00422729 eigenvalues EBANDS = -2595.16001393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67345872 eV energy without entropy = -414.67768601 energy(sigma->0) = -414.67486782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.1894977E+00 (-0.1335684E-02) number of electron 674.0000011 magnetization 1.2080525 augmentation part 200.1048413 magnetization 1.0263341 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.479896 electrons x Angstroem Tr[quadrupol] -14401.133708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006737 eV added-field ion interaction 11.400682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88172E-01 rms(broyden)= 0.88169E-01 rms(prec ) = 0.93194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 21.6214 2.6008 2.6008 1.9750 1.9750 1.3407 1.3407 1.2326 1.0329 1.0329 0.8759 0.8759 0.6842 0.6842 0.6325 0.5813 0.5813 0.4170 0.1274 0.3566 0.3066 0.3066 0.3008 0.2952 0.2654 0.2654 0.2496 0.2435 0.2139 0.1905 0.1734 0.1723 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.04616955 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401578.72186778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46163471 PAW double counting = 61466.20342952 -59845.67875694 entropy T*S EENTRO = 0.00205067 eigenvalues EBANDS = -2612.46598102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86295641 eV energy without entropy = -414.86500708 energy(sigma->0) = -414.86363997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.1481345E+00 (-0.1036581E-02) number of electron 674.0000011 magnetization 0.6178715 augmentation part 200.1234518 magnetization 0.6320818 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.495004 electrons x Angstroem Tr[quadrupol] -14401.224657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007168 eV added-field ion interaction 22.097924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76275E-01 rms(broyden)= 0.76273E-01 rms(prec ) = 0.79196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 22.2830 2.8583 2.8583 1.9242 1.9242 1.3618 1.3618 1.0723 1.0723 1.0858 0.9246 0.9246 0.8292 0.7883 0.7883 0.6200 0.6200 0.4357 0.1274 0.3888 0.3553 0.3066 0.3066 0.3028 0.2655 0.2655 0.2696 0.2490 0.2434 0.2139 0.1905 0.1731 0.1727 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.74298145 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401562.72743555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22146575 PAW double counting = 61478.10697504 -59857.65740189 entropy T*S EENTRO = 0.00132586 eigenvalues EBANDS = -2638.98936647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01109094 eV energy without entropy = -415.01241680 energy(sigma->0) = -415.01153289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.5174408E-01 (-0.1179501E-02) number of electron 674.0000011 magnetization 0.2507691 augmentation part 200.1413022 magnetization 0.4198166 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.517306 electrons x Angstroem Tr[quadrupol] -14400.789524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007829 eV added-field ion interaction 26.180422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71033E-01 rms(broyden)= 0.71031E-01 rms(prec ) = 0.73034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 23.0169 3.5751 2.2506 1.7237 1.7237 1.3706 1.3706 1.4763 1.4763 0.9878 0.9878 0.9648 0.9648 0.7759 0.7759 0.6226 0.6226 0.5592 0.4173 0.1274 0.3564 0.3066 0.3066 0.3229 0.3019 0.2655 0.2655 0.2139 0.2581 0.2436 0.2481 0.1905 0.1731 0.1727 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.82481864 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401543.72820803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09572805 PAW double counting = 61484.63644949 -59864.16124017 entropy T*S EENTRO = 0.00139035 eigenvalues EBANDS = -2662.02213822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06283502 eV energy without entropy = -415.06422538 energy(sigma->0) = -415.06329847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.5719865E-01 (-0.8154399E-03) number of electron 674.0000011 magnetization 0.1391311 augmentation part 200.1430527 magnetization 0.3759986 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.525698 electrons x Angstroem Tr[quadrupol] -14400.221569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008085 eV added-field ion interaction 25.036678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66857E-01 rms(broyden)= 0.66856E-01 rms(prec ) = 0.69916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 23.3655 3.8412 2.3752 2.3752 1.3709 1.3709 1.5106 1.5106 1.3152 1.0297 1.0297 0.9478 0.9478 0.7221 0.7221 0.6686 0.6686 0.6339 0.4430 0.3915 0.1274 0.3568 0.3066 0.3066 0.3017 0.2895 0.2654 0.2654 0.2139 0.2550 0.2436 0.2471 0.1905 0.1731 0.1727 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.68081805 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401529.96565556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01545849 PAW double counting = 61480.94298468 -59860.32527799 entropy T*S EENTRO = 0.00147409 eigenvalues EBANDS = -2674.76020029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12003367 eV energy without entropy = -415.12150776 energy(sigma->0) = -415.12052503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.8649991E-01 (-0.4532810E-03) number of electron 674.0000011 magnetization 0.0858033 augmentation part 200.1370491 magnetization 0.3083711 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.527807 electrons x Angstroem Tr[quadrupol] -14399.893113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008150 eV added-field ion interaction 23.562299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58964E-01 rms(broyden)= 0.58964E-01 rms(prec ) = 0.62154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 23.6023 4.0525 2.5061 2.5061 1.3698 1.3698 1.5593 1.5593 1.1947 1.0929 1.0929 0.9463 0.9463 0.7410 0.7410 0.7332 0.7332 0.5766 0.5766 0.4152 0.1274 0.3066 0.3066 0.3488 0.3365 0.2998 0.2655 0.2655 0.2705 0.2139 0.2491 0.2429 0.2389 0.1905 0.1731 0.1727 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.20637484 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401523.92757125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94290270 PAW double counting = 61472.74165427 -59851.97953154 entropy T*S EENTRO = 0.00184690 eigenvalues EBANDS = -2679.48257435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20653358 eV energy without entropy = -415.20838047 energy(sigma->0) = -415.20714921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.8867371E-01 (-0.4622730E-03) number of electron 674.0000011 magnetization 0.1195390 augmentation part 200.1347903 magnetization 0.3218211 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.525827 electrons x Angstroem Tr[quadrupol] -14399.616557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008089 eV added-field ion interaction 21.905065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57349E-01 rms(broyden)= 0.57349E-01 rms(prec ) = 0.60780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 23.6713 4.2129 2.6897 2.6897 1.3704 1.3704 1.5732 1.5732 1.1951 1.1951 1.0673 0.9577 0.9577 0.8372 0.8372 0.7399 0.7399 0.6013 0.6013 0.4238 0.1274 0.3622 0.3622 0.3066 0.3066 0.2992 0.2931 0.2654 0.2654 0.2534 0.2442 0.2470 0.2139 0.1905 0.1727 0.1731 0.1706 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.54920106 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401519.12738040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86691891 PAW double counting = 61466.68223651 -59845.83521990 entropy T*S EENTRO = 0.00129231 eigenvalues EBANDS = -2682.72262064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29520729 eV energy without entropy = -415.29649960 energy(sigma->0) = -415.29563806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12070 total energy-change (2. order) :-0.1052466E+00 (-0.8809474E-03) number of electron 674.0000011 magnetization 0.2103388 augmentation part 200.1283109 magnetization 0.3435276 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.518899 electrons x Angstroem Tr[quadrupol] -14399.316524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007877 eV added-field ion interaction 20.068238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38238E-01 rms(broyden)= 0.38237E-01 rms(prec ) = 0.39935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 23.4889 4.7874 2.7625 2.7625 1.3726 1.3726 1.5777 1.5777 1.4023 1.4023 1.0939 0.9773 0.9773 0.8851 0.8851 0.7264 0.7264 0.5931 0.5931 0.5507 0.4167 0.1274 0.3066 0.3066 0.3509 0.3509 0.3024 0.2655 0.2655 0.2824 0.2139 0.2509 0.2440 0.2467 0.1905 0.1731 0.1727 0.1705 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.71258607 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401514.20730547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78360912 PAW double counting = 61459.49261247 -59838.55036211 entropy T*S EENTRO = 0.00190227 eigenvalues EBANDS = -2685.92386113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40045391 eV energy without entropy = -415.40235618 energy(sigma->0) = -415.40108800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12233 total energy-change (2. order) :-0.7818220E-01 (-0.8604843E-03) number of electron 674.0000011 magnetization 0.3314481 augmentation part 200.1244913 magnetization 0.3882810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.507393 electrons x Angstroem Tr[quadrupol] -14399.002779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007532 eV added-field ion interaction 18.109395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26750E-01 rms(broyden)= 0.26749E-01 rms(prec ) = 0.27467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 23.1283 6.4711 2.9072 2.9072 2.0661 1.3736 1.3736 1.5048 1.5048 1.1758 1.1758 0.9857 0.9857 0.9287 0.9287 0.7860 0.7860 0.6486 0.6049 0.6049 0.4277 0.1274 0.3690 0.3690 0.3066 0.3066 0.3201 0.3037 0.2655 0.2655 0.2746 0.2139 0.2511 0.2448 0.2448 0.1905 0.1731 0.1727 0.1705 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.75408865 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401508.78428568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71107214 PAW double counting = 61463.16993248 -59842.24824012 entropy T*S EENTRO = 0.00148121 eigenvalues EBANDS = -2689.37304965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47863610 eV energy without entropy = -415.48011731 energy(sigma->0) = -415.47912984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12413 total energy-change (2. order) :-0.8205077E-01 (-0.1069956E-02) number of electron 674.0000011 magnetization 0.2713440 augmentation part 200.1236834 magnetization 0.2432723 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.492215 electrons x Angstroem Tr[quadrupol] -14398.760549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007088 eV added-field ion interaction 17.567664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18847E-01 rms(broyden)= 0.18845E-01 rms(prec ) = 0.20157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 23.1359 7.7951 3.0470 3.0470 2.2284 1.5438 1.5438 1.3732 1.3732 1.1106 1.0134 1.0134 0.9583 0.9583 0.8748 0.8748 0.8449 0.6692 0.6692 0.5862 0.5399 0.4167 0.1274 0.3622 0.3622 0.3066 0.3066 0.3110 0.3016 0.2655 0.2655 0.2727 0.2139 0.2506 0.2446 0.2446 0.1905 0.1731 0.1727 0.1705 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.21280200 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401503.00107486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61752828 PAW double counting = 61471.29612305 -59850.46167658 entropy T*S EENTRO = 0.00132072 eigenvalues EBANDS = -2694.51607436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56068688 eV energy without entropy = -415.56200760 energy(sigma->0) = -415.56112712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.4438297E-01 (-0.2121571E-03) number of electron 674.0000011 magnetization 0.1686579 augmentation part 200.1272829 magnetization 0.1396131 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.484616 electrons x Angstroem Tr[quadrupol] -14398.684741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006871 eV added-field ion interaction 17.296446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14057E-01 rms(broyden)= 0.14057E-01 rms(prec ) = 0.14809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 23.2622 9.0046 3.0673 3.0673 2.2400 1.3733 1.3733 1.5069 1.5069 1.1505 1.1505 1.1451 0.9662 0.9662 0.9066 0.9066 0.7689 0.7258 0.7258 0.5813 0.5813 0.4326 0.1274 0.3953 0.3623 0.3066 0.3066 0.3411 0.3026 0.2944 0.2655 0.2655 0.2139 0.2698 0.2509 0.2445 0.2445 0.1905 0.1731 0.1727 0.1705 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.94180061 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401500.76726372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56521638 PAW double counting = 61471.43427551 -59850.63381884 entropy T*S EENTRO = 0.00137618 eigenvalues EBANDS = -2696.43702085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60506985 eV energy without entropy = -415.60644603 energy(sigma->0) = -415.60552858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.5676368E-01 (-0.1769944E-03) number of electron 674.0000011 magnetization 0.0997010 augmentation part 200.1302176 magnetization 0.0823907 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.476142 electrons x Angstroem Tr[quadrupol] -14398.601257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006632 eV added-field ion interaction 16.994007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11075E-01 rms(broyden)= 0.11075E-01 rms(prec ) = 0.11803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 23.3336 10.3340 2.9815 2.9815 2.3082 1.7008 1.3735 1.3735 1.4789 1.4789 1.0841 0.9767 0.9767 0.9362 0.9362 0.9457 0.9457 0.7307 0.7307 0.6022 0.6022 0.5793 0.4195 0.1274 0.3641 0.3641 0.3066 0.3066 0.3172 0.3018 0.2655 0.2655 0.2783 0.2139 0.2549 0.2506 0.2442 0.2442 0.1905 0.1731 0.1727 0.1705 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.63959967 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.55292661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50528119 PAW double counting = 61469.86583497 -59849.07689900 entropy T*S EENTRO = 0.00141428 eigenvalues EBANDS = -2698.33450291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66183354 eV energy without entropy = -415.66324782 energy(sigma->0) = -415.66230496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.5605995E-01 (-0.1081710E-03) number of electron 674.0000011 magnetization 0.0658242 augmentation part 200.1300495 magnetization 0.0550107 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.468515 electrons x Angstroem Tr[quadrupol] -14398.512514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006422 eV added-field ion interaction 16.721778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97329E-02 rms(broyden)= 0.97324E-02 rms(prec ) = 0.11797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 23.3053 11.1758 2.9729 2.9729 2.4762 1.9014 1.3734 1.3734 1.5008 1.5008 1.1015 0.9754 0.9754 0.9477 0.9477 0.9711 0.9711 0.7506 0.7506 0.6433 0.6054 0.6054 0.4320 0.1274 0.3800 0.3800 0.3066 0.3066 0.3496 0.3145 0.3010 0.2655 0.2655 0.2751 0.2139 0.2522 0.2481 0.2443 0.2443 0.1905 0.1731 0.1727 0.1705 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.36758135 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401496.74938914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45332713 PAW double counting = 61469.90354220 -59849.11359214 entropy T*S EENTRO = 0.00133619 eigenvalues EBANDS = -2699.87106393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71789349 eV energy without entropy = -415.71922967 energy(sigma->0) = -415.71833888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.3239467E-01 (-0.3382530E-04) number of electron 674.0000011 magnetization 0.0100449 augmentation part 200.1299394 magnetization 0.0026260 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.463772 electrons x Angstroem Tr[quadrupol] -14398.477885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006292 eV added-field ion interaction 16.552524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88192E-02 rms(broyden)= 0.88190E-02 rms(prec ) = 0.11062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 23.4221 11.1811 2.5067 2.3183 1.4407 1.4407 1.7541 1.5548 1.5548 1.4931 0.8719 0.8719 0.8714 0.8714 0.7850 0.7850 0.6195 0.6195 0.5635 0.5635 0.4422 0.1341 0.3711 0.3711 0.3083 0.3083 0.3283 0.1905 0.1690 0.1704 0.1732 0.1726 0.3018 0.2949 0.2220 0.2679 0.2515 0.2411 0.2461 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19845750 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401496.17057808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42366562 PAW double counting = 61470.29972834 -59849.51378042 entropy T*S EENTRO = 0.00131964 eigenvalues EBANDS = -2700.27946562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75028816 eV energy without entropy = -415.75160780 energy(sigma->0) = -415.75072804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.1216307E-01 (-0.1811146E-04) number of electron 674.0000011 magnetization 0.0041861 augmentation part 200.1297574 magnetization 0.0056791 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.457600 electrons x Angstroem Tr[quadrupol] -14398.502237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006126 eV added-field ion interaction 16.332219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45057E-02 rms(broyden)= 0.45052E-02 rms(prec ) = 0.48606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 23.3717 11.5167 2.7745 2.0505 2.0505 1.4401 1.4401 1.5616 1.5616 1.2725 1.2725 0.8796 0.8796 0.8119 0.8119 0.7500 0.7500 0.6298 0.5590 0.5590 0.1118 0.4123 0.4123 0.3720 0.3490 0.3077 0.3077 0.3246 0.1904 0.1687 0.1705 0.1725 0.1733 0.2999 0.2891 0.2224 0.2678 0.2511 0.2418 0.2418 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.97831800 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401497.04080239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41761153 PAW double counting = 61466.99020382 -59846.18803150 entropy T*S EENTRO = 0.00141754 eigenvalues EBANDS = -2699.21153310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76245123 eV energy without entropy = -415.76386877 energy(sigma->0) = -415.76292374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8554 total energy-change (2. order) :-0.8245434E-02 (-0.6445194E-05) number of electron 674.0000011 magnetization -0.0076421 augmentation part 200.1286237 magnetization -0.0060839 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.453346 electrons x Angstroem Tr[quadrupol] -14398.502428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006013 eV added-field ion interaction 16.180400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41454E-02 rms(broyden)= 0.41452E-02 rms(prec ) = 0.49734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 23.4229 11.7001 2.8060 2.3191 2.3191 1.4269 1.4269 1.5655 1.5655 1.3288 1.3288 0.8464 0.8464 0.8918 0.8918 0.8692 0.8692 0.6270 0.6270 0.5761 0.5039 0.4396 0.1116 0.3740 0.3632 0.3049 0.3049 0.3276 0.1686 0.1705 0.1731 0.1727 0.1905 0.3109 0.2942 0.2850 0.2183 0.2708 0.2515 0.2461 0.2408 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.82661285 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401497.45613624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41536873 PAW double counting = 61466.81115067 -59846.00543080 entropy T*S EENTRO = 0.00145277 eigenvalues EBANDS = -2698.65407952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77069666 eV energy without entropy = -415.77214943 energy(sigma->0) = -415.77118092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7860 total energy-change (2. order) :-0.6371334E-02 (-0.4152687E-05) number of electron 674.0000011 magnetization -0.0181995 augmentation part 200.1276173 magnetization -0.0118175 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.449231 electrons x Angstroem Tr[quadrupol] -14398.510058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005904 eV added-field ion interaction 16.033515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34571E-02 rms(broyden)= 0.34568E-02 rms(prec ) = 0.43596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 23.4512 11.8514 3.1123 2.7910 2.3184 1.4249 1.4249 1.5666 1.5666 1.6039 1.1503 1.1503 0.8562 0.8562 0.8542 0.8542 0.8362 0.6639 0.6639 0.5777 0.5045 0.4676 0.1116 0.3687 0.3687 0.3134 0.3134 0.3290 0.3290 0.1686 0.1705 0.1730 0.1728 0.1905 0.3081 0.2955 0.2168 0.2753 0.2698 0.2515 0.2460 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.67983682 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401497.95371952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41234110 PAW double counting = 61466.73783050 -59845.92895895 entropy T*S EENTRO = 0.00143619 eigenvalues EBANDS = -2698.01619901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77706800 eV energy without entropy = -415.77850419 energy(sigma->0) = -415.77754673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7074 total energy-change (2. order) :-0.2505586E-02 (-0.1738159E-05) number of electron 674.0000011 magnetization -0.0158644 augmentation part 200.1272500 magnetization -0.0056505 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.446759 electrons x Angstroem Tr[quadrupol] -14398.516128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005839 eV added-field ion interaction 15.945314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22273E-02 rms(broyden)= 0.22268E-02 rms(prec ) = 0.24315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 23.4312 11.9522 3.1984 2.7237 2.3231 1.4152 1.4152 1.5876 1.5876 1.6060 1.2560 1.2560 0.8536 0.8536 0.8946 0.8946 0.8443 0.6739 0.6739 0.5806 0.5806 0.5131 0.0986 0.3858 0.3858 0.3084 0.3084 0.3503 0.1906 0.1684 0.1706 0.1732 0.1727 0.2154 0.3263 0.3107 0.2948 0.2948 0.2423 0.2423 0.2460 0.2515 0.2705 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.59169980 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.23783453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41003743 PAW double counting = 61466.66656003 -59845.85722123 entropy T*S EENTRO = 0.00145063 eigenvalues EBANDS = -2697.64463058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77957358 eV energy without entropy = -415.78102421 energy(sigma->0) = -415.78005712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6315 total energy-change (2. order) :-0.4549797E-03 (-0.4613827E-06) number of electron 674.0000011 magnetization 0.0130010 augmentation part 200.1271788 magnetization 0.0215595 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.445928 electrons x Angstroem Tr[quadrupol] -14398.517129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005817 eV added-field ion interaction 15.915656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16804E-02 rms(broyden)= 0.16800E-02 rms(prec ) = 0.19389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 18.9873 11.7073 3.0831 2.4622 2.3043 1.6227 1.6227 1.3937 1.3937 1.0293 1.0293 0.8113 0.8113 0.7435 0.7435 0.7577 0.6603 0.6603 0.5168 0.4638 0.4638 0.3675 0.3675 0.2633 0.2633 0.1610 0.1904 0.1681 0.1706 0.1728 0.1728 0.3220 0.2967 0.3026 0.2731 0.2629 0.2526 0.2470 0.2401 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.56206433 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.35201542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40994283 PAW double counting = 61466.54914518 -59845.74006256 entropy T*S EENTRO = 0.00143778 eigenvalues EBANDS = -2697.50090557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78002856 eV energy without entropy = -415.78146634 energy(sigma->0) = -415.78050782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7032 total energy-change (2. order) : 0.4887555E-03 (-0.1275740E-05) number of electron 674.0000011 magnetization -0.0117857 augmentation part 200.1272893 magnetization -0.0097167 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.445931 electrons x Angstroem Tr[quadrupol] -14398.519463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005818 eV added-field ion interaction 15.915743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13743E-02 rms(broyden)= 0.13738E-02 rms(prec ) = 0.14606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 18.8043 11.6845 3.4364 2.5041 2.2577 1.5778 1.5778 1.5166 1.5166 1.2290 0.8183 0.8183 0.9246 0.9246 0.7369 0.7369 0.6466 0.6466 0.5873 0.4850 0.4850 0.3697 0.3592 0.1602 0.1681 0.1706 0.1727 0.1727 0.1904 0.2680 0.2680 0.3269 0.3160 0.2990 0.2990 0.2707 0.2531 0.2484 0.2481 0.2394 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.56215056 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.52147362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41171088 PAW double counting = 61466.55144323 -59845.74061969 entropy T*S EENTRO = 0.00144236 eigenvalues EBANDS = -2697.33455841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77953981 eV energy without entropy = -415.78098217 energy(sigma->0) = -415.78002059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6442 total energy-change (2. order) :-0.1245896E-02 (-0.6219543E-06) number of electron 674.0000011 magnetization -0.0300586 augmentation part 200.1274407 magnetization -0.0239266 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.444254 electrons x Angstroem Tr[quadrupol] -14398.519567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005774 eV added-field ion interaction 15.855881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12550E-02 rms(broyden)= 0.12545E-02 rms(prec ) = 0.13114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 18.9880 11.6154 4.3289 2.4702 2.2476 1.8165 1.8165 1.4915 1.4915 1.3325 0.8173 0.8173 0.9717 0.9717 0.7864 0.7365 0.7365 0.6282 0.6282 0.5310 0.4779 0.4779 0.3668 0.3668 0.1585 0.1905 0.1676 0.1706 0.1728 0.1728 0.2715 0.2715 0.3214 0.3013 0.3013 0.2883 0.2269 0.2709 0.2405 0.2522 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.50233227 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.60507664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41035479 PAW double counting = 61466.24465582 -59845.43578659 entropy T*S EENTRO = 0.00143694 eigenvalues EBANDS = -2697.18906715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78078570 eV energy without entropy = -415.78222265 energy(sigma->0) = -415.78126468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.9276776E-03 (-0.7480892E-06) number of electron 674.0000011 magnetization -0.0257032 augmentation part 200.1275224 magnetization -0.0159611 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.442587 electrons x Angstroem Tr[quadrupol] -14398.453074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005731 eV added-field ion interaction 14.475888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17589E-02 rms(broyden)= 0.17585E-02 rms(prec ) = 0.17811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 18.9624 11.6587 4.5661 2.4657 2.2493 1.5190 1.5190 1.7082 1.7082 1.3906 0.8307 0.8307 1.0233 1.0233 0.8437 0.7353 0.7353 0.6532 0.5669 0.5669 0.4769 0.4769 0.3689 0.3615 0.3615 0.1582 0.1905 0.1674 0.1706 0.1728 0.1728 0.2719 0.2719 0.3218 0.3037 0.2916 0.2916 0.2271 0.2408 0.2523 0.2461 0.2461 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.12238290 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.73771159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40963303 PAW double counting = 61466.08740593 -59845.27993276 entropy T*S EENTRO = 0.00144305 eigenvalues EBANDS = -2695.67529882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78171338 eV energy without entropy = -415.78315643 energy(sigma->0) = -415.78219440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4050 total energy-change (2. order) :-0.1825014E-03 (-0.2066866E-06) number of electron 674.0000011 magnetization -0.0170009 augmentation part 200.1274611 magnetization -0.0082717 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.442114 electrons x Angstroem Tr[quadrupol] -14398.452298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005718 eV added-field ion interaction 14.460402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13748E-02 rms(broyden)= 0.13743E-02 rms(prec ) = 0.13915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 18.9524 11.6686 4.8357 2.4651 2.2459 1.6271 1.6271 1.9184 1.3864 1.3864 1.1824 1.1824 0.8227 0.8227 0.7935 0.7935 0.7522 0.7522 0.6148 0.6148 0.5315 0.4771 0.4771 0.3675 0.3604 0.3604 0.1578 0.1905 0.1674 0.1706 0.1728 0.1728 0.2683 0.2683 0.3223 0.3019 0.2973 0.2272 0.2770 0.2722 0.2522 0.2407 0.2450 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.10690956 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.80027434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40991574 PAW double counting = 61466.16202040 -59845.35480664 entropy T*S EENTRO = 0.00144238 eigenvalues EBANDS = -2695.59746785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78189588 eV energy without entropy = -415.78333826 energy(sigma->0) = -415.78237667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5291 total energy-change (2. order) :-0.1389712E-03 (-0.1953119E-06) number of electron 674.0000011 magnetization 0.0048728 augmentation part 200.1273092 magnetization 0.0113272 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.441734 electrons x Angstroem Tr[quadrupol] -14398.449744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005709 eV added-field ion interaction 14.447986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86888E-03 rms(broyden)= 0.86819E-03 rms(prec ) = 0.88647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 11.5647 4.8409 4.8409 1.8583 1.8583 2.3680 2.3680 2.0277 1.4334 1.0908 1.0908 0.9184 0.9184 0.7818 0.7588 0.7588 0.6237 0.6237 0.5239 0.4826 0.4826 0.4055 0.3713 0.3568 0.1703 0.1703 0.1705 0.1723 0.1732 0.2062 0.3224 0.3224 0.3016 0.2237 0.2871 0.2767 0.2716 0.2504 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.09450333 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.84833843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41037189 PAW double counting = 61466.28175551 -59845.47482468 entropy T*S EENTRO = 0.00144303 eigenvalues EBANDS = -2695.53731036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78203485 eV energy without entropy = -415.78347789 energy(sigma->0) = -415.78251586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6252 total energy-change (2. order) :-0.7957737E-04 (-0.3501824E-06) number of electron 674.0000011 magnetization -0.0078998 augmentation part 200.1270508 magnetization -0.0068065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.441552 electrons x Angstroem Tr[quadrupol] -14398.579064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005704 eV added-field ion interaction 17.076892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49771E-03 rms(broyden)= 0.49645E-03 rms(prec ) = 0.54770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 11.6066 4.9726 4.9726 1.9408 1.9408 2.5776 2.3600 2.0568 1.4718 0.9667 0.9667 0.9491 0.9491 0.7769 0.7769 0.7872 0.6971 0.6003 0.6003 0.5659 0.5164 0.4155 0.4155 0.1383 0.3710 0.3570 0.1677 0.1728 0.1728 0.1706 0.2060 0.3208 0.3163 0.3017 0.2880 0.2279 0.2767 0.2703 0.2502 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.72341333 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.89599815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41150791 PAW double counting = 61466.56171917 -59845.75528669 entropy T*S EENTRO = 0.00143502 eigenvalues EBANDS = -2698.11926988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78211443 eV energy without entropy = -415.78354945 energy(sigma->0) = -415.78259277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4435 total energy-change (2. order) :-0.2016883E-03 (-0.1602164E-06) number of electron 674.0000011 magnetization -0.0094373 augmentation part 200.1272338 magnetization -0.0061264 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.441435 electrons x Angstroem Tr[quadrupol] -14398.643610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005701 eV added-field ion interaction 18.389421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54598E-03 rms(broyden)= 0.54488E-03 rms(prec ) = 0.55134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 11.5849 6.4872 4.7885 1.8806 1.8806 2.5795 2.3897 2.0713 1.4774 0.9734 0.9734 1.0819 0.7739 0.7739 0.8115 0.8115 0.7883 0.6396 0.6396 0.5784 0.5649 0.5196 0.4150 0.1425 0.3780 0.3579 0.3579 0.1676 0.1705 0.1729 0.1729 0.2061 0.3240 0.3019 0.3019 0.2876 0.2273 0.2753 0.2704 0.2503 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.03594610 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.84849432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41087552 PAW double counting = 61466.40902011 -59845.60326937 entropy T*S EENTRO = 0.00143625 eigenvalues EBANDS = -2699.47819527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78231612 eV energy without entropy = -415.78375236 energy(sigma->0) = -415.78279487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3027 total energy-change (2. order) :-0.9676296E-04 (-0.6008594E-07) number of electron 674.0000011 magnetization -0.0080576 augmentation part 200.1273080 magnetization -0.0045176 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.441298 electrons x Angstroem Tr[quadrupol] -14398.775123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005697 eV added-field ion interaction 21.017064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55041E-03 rms(broyden)= 0.54933E-03 rms(prec ) = 0.55773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 11.7484 8.6518 4.5501 1.9782 1.9782 2.5794 2.3888 2.0864 1.4844 1.1383 0.9548 0.9548 0.9393 0.9393 0.7873 0.7873 0.7839 0.6765 0.6330 0.6330 0.5658 0.5504 0.4969 0.1432 0.1677 0.1705 0.1728 0.1728 0.3868 0.3578 0.3578 0.2046 0.2190 0.3273 0.3273 0.3014 0.2925 0.2925 0.2754 0.2702 0.2502 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66359249 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.82424593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41069387 PAW double counting = 61466.38519150 -59845.57942490 entropy T*S EENTRO = 0.00143742 eigenvalues EBANDS = -2702.13002222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78241288 eV energy without entropy = -415.78385031 energy(sigma->0) = -415.78289202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3587 total energy-change (2. order) :-0.1273384E-03 (-0.1091432E-06) number of electron 674.0000011 magnetization -0.0046404 augmentation part 200.1273397 magnetization -0.0017820 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.441283 electrons x Angstroem Tr[quadrupol] -14398.838475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005697 eV added-field ion interaction 22.332977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46036E-03 rms(broyden)= 0.45907E-03 rms(prec ) = 0.49064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 11.7721 9.2616 4.5228 2.7334 2.0746 2.0746 2.3945 2.0945 1.4403 1.4403 0.9267 0.9267 1.0190 1.0190 0.6998 0.6998 0.7813 0.7338 0.6740 0.6315 0.6315 0.5661 0.5248 0.4757 0.1345 0.3764 0.3568 0.3568 0.1677 0.1705 0.1728 0.1728 0.2036 0.2183 0.3276 0.3084 0.2994 0.2974 0.2766 0.2766 0.2673 0.2502 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.97950564 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.79059700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41053728 PAW double counting = 61466.40623940 -59845.60025753 entropy T*S EENTRO = 0.00143888 eigenvalues EBANDS = -2703.47977176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78254022 eV energy without entropy = -415.78397910 energy(sigma->0) = -415.78301985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3325 total energy-change (2. order) :-0.8451524E-04 (-0.8051058E-07) number of electron 674.0000011 magnetization -0.0008519 augmentation part 200.1272938 magnetization 0.0008172 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.441339 electrons x Angstroem Tr[quadrupol] -14398.835578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005698 eV added-field ion interaction 22.335811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29184E-03 rms(broyden)= 0.28980E-03 rms(prec ) = 0.31243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 11.4158 9.2759 3.3482 2.8684 2.1594 2.1594 1.6815 1.2501 1.2501 0.9871 0.9871 1.0017 0.6847 0.6847 0.8196 0.8196 0.8553 0.7792 0.6361 0.5196 0.4768 0.4768 0.1388 0.3840 0.3840 0.3615 0.1681 0.1705 0.1728 0.2130 0.3291 0.2267 0.3062 0.2547 0.2454 0.2470 0.2981 0.2799 0.2799 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.98233775 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.77546901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41055096 PAW double counting = 61466.44190210 -59845.63576852 entropy T*S EENTRO = 0.00143616 eigenvalues EBANDS = -2703.49797904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78262473 eV energy without entropy = -415.78406090 energy(sigma->0) = -415.78310346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3814 total energy-change (2. order) :-0.6469544E-04 (-0.1169529E-06) number of electron 674.0000011 magnetization 0.0005359 augmentation part 200.1272388 magnetization 0.0010470 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.441459 electrons x Angstroem Tr[quadrupol] -14398.832333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005701 eV added-field ion interaction 22.341884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11975E-03 rms(broyden)= 0.11469E-03 rms(prec ) = 0.12490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 11.4639 9.7503 4.0015 3.1240 2.4123 2.1111 1.9231 1.2460 1.2460 1.2720 0.9618 0.9618 0.7010 0.7010 0.8107 0.8107 0.8473 0.7735 0.7278 0.6518 0.5009 0.4925 0.1358 0.1681 0.1705 0.1727 0.3912 0.3814 0.3616 0.2116 0.2255 0.3344 0.3264 0.2548 0.2454 0.2471 0.2678 0.2801 0.2801 0.3028 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.98840773 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.74573347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41053377 PAW double counting = 61466.48965580 -59845.68345309 entropy T*S EENTRO = 0.00143495 eigenvalues EBANDS = -2703.53390000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78268943 eV energy without entropy = -415.78412438 energy(sigma->0) = -415.78316775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.6790367E-04 (-0.8232688E-07) number of electron 674.0000011 magnetization -0.0002019 augmentation part 200.1272294 magnetization -0.0001675 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.441606 electrons x Angstroem Tr[quadrupol] -14398.762664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005705 eV added-field ion interaction 21.031747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97920E-04 rms(broyden)= 0.91678E-04 rms(prec ) = 0.10613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 11.6513 10.4779 4.3887 3.0899 2.4449 2.0892 2.0892 1.2555 1.2555 1.1652 0.9462 0.9462 0.9651 0.6803 0.6803 0.8071 0.8071 0.8448 0.7653 0.6467 0.5229 0.5000 0.5000 0.1360 0.1681 0.1705 0.1728 0.3816 0.3748 0.3614 0.2122 0.2254 0.3219 0.3285 0.3019 0.2452 0.2471 0.2546 0.2816 0.2816 0.2687 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.67826681 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.71314143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41042075 PAW double counting = 61466.49806331 -59845.69172434 entropy T*S EENTRO = 0.00143468 eigenvalues EBANDS = -2702.25644198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78275733 eV energy without entropy = -415.78419201 energy(sigma->0) = -415.78323556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2855 total energy-change (2. order) :-0.2729990E-04 (-0.4718282E-07) number of electron 674.0000011 magnetization -0.0005829 augmentation part 200.1272330 magnetization -0.0004364 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.441671 electrons x Angstroem Tr[quadrupol] -14398.761514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005707 eV added-field ion interaction 21.034810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66469E-04 rms(broyden)= 0.56886E-04 rms(prec ) = 0.63510E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 11.6935 10.5231 4.3820 3.1480 2.4503 2.1109 2.1109 1.2726 1.2726 1.1306 1.1306 0.6961 0.6961 0.9251 0.9251 0.9135 0.7963 0.7963 0.8424 0.7206 0.6291 0.4979 0.4979 0.1357 0.4148 0.1680 0.1706 0.1728 0.3820 0.3739 0.3612 0.2125 0.2255 0.3266 0.2449 0.2473 0.2545 0.3025 0.2981 0.2700 0.2823 0.2823 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.68132848 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.69351775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41030470 PAW double counting = 61466.49146581 -59845.68509083 entropy T*S EENTRO = 0.00143456 eigenvalues EBANDS = -2702.27907447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78278463 eV energy without entropy = -415.78421919 energy(sigma->0) = -415.78326282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.2045500E-04 (-0.3040332E-07) number of electron 674.0000011 magnetization -0.0012201 augmentation part 200.1272439 magnetization -0.0010010 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.441906 electrons x Angstroem Tr[quadrupol] -14398.159209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005713 eV added-field ion interaction 9.179682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19678E-03 rms(broyden)= 0.19375E-03 rms(prec ) = 0.27947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 11.7422 10.5454 4.5187 3.0593 2.4383 2.1527 2.1527 1.2754 1.2754 1.3720 1.3720 0.7035 0.7035 0.8967 0.8967 0.9097 0.8115 0.8115 0.8400 0.7380 0.6462 0.0788 0.5189 0.5189 0.4449 0.1680 0.1706 0.1728 0.3819 0.3819 0.3582 0.3582 0.2114 0.2246 0.3276 0.2420 0.2472 0.2545 0.2654 0.2654 0.2987 0.2835 0.2835 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82619493 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.68201119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41023057 PAW double counting = 61466.48840438 -59845.68207776 entropy T*S EENTRO = 0.00143521 eigenvalues EBANDS = -2690.43534610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78280509 eV energy without entropy = -415.78424030 energy(sigma->0) = -415.78328349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2477 total energy-change (2. order) :-0.7695147E-05 (-0.1573595E-07) number of electron 674.0000011 magnetization -0.0012201 augmentation part 200.1272439 magnetization -0.0010010 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.441915 electrons x Angstroem Tr[quadrupol] -14397.958293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005713 eV added-field ion interaction 5.224348 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87086010 Ewald energy TEWEN = 351733.33973156 -Hartree energ DENC = -401498.67273815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41017245 PAW double counting = 61466.48472005 -59845.67842972 entropy T*S EENTRO = 0.00143528 eigenvalues EBANDS = -2686.48919767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78281278 eV energy without entropy = -415.78424806 energy(sigma->0) = -415.78329121 -------------------------------------------------------------------------------------------------------- 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 -74.1187 2 -74.1167 3 -74.1203 4 -74.1148 5 -74.1147 6 -74.0997 7 -74.1164 8 -74.1133 9 -74.1049 10 -74.1142 11 -74.1181 12 -74.1166 13 -74.1036 14 -74.1153 15 -74.1135 16 -74.1014 17 -74.6296 18 -74.6183 19 -74.6264 20 -74.6098 21 -74.6239 22 -74.6113 23 -74.6167 24 -74.6035 25 -74.6242 26 -74.6249 27 -74.6116 28 -74.6043 29 -74.6397 30 -74.6355 31 -74.5999 32 -74.6333 33 -74.5945 34 -74.5726 35 -74.6388 36 -74.6024 37 -74.5955 38 -74.6023 39 -74.6027 40 -74.6008 41 -74.5988 42 -74.6004 43 -74.5971 44 -74.6019 45 -74.5984 46 -74.6074 47 -74.6027 48 -74.5965 49 -74.1184 50 -74.0719 51 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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) -37.71783 E6 (eV) : -19.9359 E8 (eV) : -17.7819 % 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 387343.58920386478.77965************ -302.64698 190.55076 196.31079 Hartree397416.31249396747.63215************ -170.33156 130.04921 193.64831 E(xc) -2990.47716 -2991.10934 -3009.58345 -0.56344 0.26827 -0.05306 Local ************************802583.28358 449.51796 -311.47018 -393.74641 n-local 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-.487E+01 -.231E-04 0.238E-03 -.100E-02 ----------------------------------------------------------------------------------------------- -.171E+02 -.987E+01 0.159E+02 0.952E-12 -.540E-12 0.932E-11 0.171E+02 0.987E+01 -.161E+02 0.219E-03 0.530E-03 0.224E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05474 6.38721 0.01451 -0.006975 0.008719 -0.168883 9.66891 8.78731 0.01431 -0.001061 -0.005506 -0.175680 8.28324 6.38711 0.01462 0.004022 0.006272 -0.163678 6.89733 8.78764 0.01376 -0.000544 0.007148 -0.194235 12.44047 3.98644 0.01453 -0.006536 -0.005059 -0.158293 11.05458 1.58616 0.01377 -0.008824 -0.000858 -0.191898 9.66898 3.98660 0.01391 -0.000238 -0.003207 -0.190118 2.73940 1.58620 0.01445 -0.008090 0.002827 -0.162808 15.21237 8.78786 0.01422 -0.003217 0.015277 -0.177316 13.82645 6.38737 0.01453 -0.005812 0.011975 -0.164105 12.44066 8.78746 0.01403 -0.002531 0.003230 -0.185888 5.51137 6.38725 0.01465 0.001001 0.009254 -0.158337 8.28342 1.58600 0.01400 0.009558 -0.006857 -0.186714 6.89750 3.98659 0.01463 0.006517 -0.001069 -0.157023 5.51156 1.58609 0.01459 0.004450 -0.004971 -0.161431 4.12550 3.98664 0.01416 -0.002420 0.000681 -0.178005 12.44051 7.18653 2.28694 -0.005015 -0.021790 0.131673 11.05508 4.78681 2.28658 0.012270 -0.002737 0.119139 9.66899 7.18684 2.28775 -0.001058 -0.007471 0.165793 13.82779 4.78613 2.28906 0.040382 -0.026375 0.208368 11.05440 9.58723 2.28676 -0.017370 -0.007435 0.128258 4.12535 2.38743 2.28862 -0.005751 0.034950 0.197354 8.28352 9.58746 2.28644 0.015075 0.003706 0.108827 12.44257 2.38732 2.28861 0.074875 0.034033 0.196814 8.28291 4.78708 2.28681 -0.002824 0.008193 0.128643 6.89734 7.18698 2.28688 0.005613 -0.004210 0.135205 5.51033 4.78623 2.28886 -0.034450 -0.019436 0.193435 15.21244 7.18550 2.28741 0.002498 -0.054486 0.142066 9.66937 2.38581 2.28658 0.016611 -0.015696 0.123016 13.82673 9.58760 2.28683 0.007162 0.003983 0.128149 6.89584 2.38688 2.28755 -0.049854 0.017580 0.147303 16.59833 9.58740 2.28651 0.006826 -0.000225 0.117135 5.50489 3.18340 4.55409 -0.005273 -0.003147 0.017623 4.12813 5.57716 4.55803 -0.006065 0.039187 -0.051908 2.75105 3.18636 4.56385 0.071244 0.023200 0.143497 12.44022 5.58082 4.54136 -0.001798 -0.004705 0.048560 6.90195 0.78189 4.53751 -0.001019 0.007824 0.055947 11.05739 7.98118 4.54063 0.003182 0.006850 0.041779 4.12593 0.77756 4.54017 0.004856 0.002337 0.051890 13.82975 7.98273 4.53627 0.005845 0.007016 0.040601 9.66945 5.57845 4.54309 -0.000074 -0.007611 0.049491 8.28750 3.17725 4.53349 -0.001609 -0.009868 0.047213 6.89930 5.58426 4.54316 0.008722 -0.014785 0.031554 11.05776 3.17844 4.53755 -0.003468 0.004942 0.052467 8.28284 7.98131 4.54138 -0.005441 0.004633 0.042544 1.35247 0.78213 4.53612 0.003304 -0.000309 0.053550 5.50973 7.98326 4.53776 -0.002942 0.015297 0.023390 9.67080 0.78109 4.54443 -0.005544 0.001940 0.051445 6.92256 3.96799 6.81796 -0.005454 0.014858 -0.092678 5.51964 1.55303 6.83553 -0.006882 0.031944 0.019017 4.12297 3.96731 6.88816 0.040526 0.154090 0.007663 8.28848 1.56974 6.85341 0.003400 0.024301 0.028783 5.52250 6.39387 6.83782 0.076581 0.060659 -0.149683 15.21208 8.77942 6.84343 0.019795 -0.013754 -0.000647 13.81372 6.38792 6.83558 0.000653 0.022813 -0.069746 12.44289 8.77337 6.84344 0.003047 0.003654 -0.021676 2.73392 1.55532 6.83754 0.006296 0.009840 0.021678 12.42477 3.97443 6.84044 0.004132 0.002565 0.003451 11.05621 1.57243 6.84605 -0.007733 0.001805 -0.022514 9.67632 3.97265 6.85039 -0.011226 0.006449 -0.004666 9.67148 8.76864 6.84451 -0.005840 -0.000664 -0.021452 8.29337 6.37604 6.85662 -0.046438 -0.024033 0.070395 6.90141 8.77550 6.84228 -0.015243 -0.024812 -0.015256 11.05388 6.37504 6.84705 -0.009638 -0.003028 -0.024541 7.56846 3.42662 9.49974 -1.320740 3.226914 0.313291 7.51700 5.10328 9.19084 0.230430 0.070547 0.021400 5.35004 4.39195 9.40759 -0.047462 -0.270967 -0.254440 4.17916 5.38488 9.35320 -0.161850 -0.779029 -0.393518 7.10294 4.40748 9.79107 -0.025156 -3.364125 -4.077109 4.40122 4.43965 9.11856 -0.185319 0.746629 0.756748 8.70440 4.23020 11.42963 0.177880 0.733492 1.389963 6.39188 5.57051 11.99290 3.027215 -3.038157 -1.103881 7.25056 4.29465 11.62821 -1.849183 2.354766 3.323013 ----------------------------------------------------------------------------------- total drift: 0.000264 0.000196 0.000926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.5006391949 eV energy without entropy= -453.5020744757 energy(sigma->0) = -453.50111762 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.203 7.796 6 0.376 0.216 7.205 7.798 7 0.376 0.217 7.204 7.796 8 0.376 0.217 7.204 7.796 9 0.376 0.216 7.205 7.797 10 0.376 0.217 7.204 7.796 11 0.376 0.217 7.204 7.796 12 0.376 0.217 7.203 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.217 7.203 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.199 7.840 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.201 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.201 7.842 29 0.367 0.277 7.196 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.201 7.843 32 0.367 0.277 7.197 7.841 33 0.365 0.273 7.197 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.189 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.199 7.837 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.198 7.837 48 0.366 0.273 7.199 7.838 49 0.377 0.221 7.218 7.816 50 0.375 0.213 7.208 7.796 51 0.352 0.230 7.176 7.758 52 0.376 0.216 7.203 7.794 53 0.373 0.212 7.218 7.804 54 0.375 0.215 7.202 7.792 55 0.376 0.214 7.211 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 7.793 58 0.374 0.213 7.207 7.794 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.202 7.795 61 0.376 0.215 7.200 7.792 62 0.377 0.218 7.204 7.799 63 0.376 0.215 7.200 7.791 64 0.376 0.215 7.200 7.791 65 0.953 0.421 0.233 1.608 66 1.097 0.596 0.324 2.017 67 1.151 0.677 0.342 2.170 68 1.139 0.589 0.332 2.061 69 0.151 0.635 0.000 0.786 70 0.147 0.638 0.000 0.785 71 0.154 0.625 0.000 0.780 72 0.156 0.610 0.000 0.766 73 0.527 0.666 0.100 1.293 -------------------------------------------------- tot 29.19 21.16 462.19 512.54 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): 5958.421 User time (sec): 4964.965 System time (sec): 993.456 Elapsed time (sec): 5961.156 Maximum memory used (kb): 203732. Average memory used (kb): N/A Minor page faults: 634677 Major page faults: 9 Voluntary context switches: 3419