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 2024.09.24 16:00:03 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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.80 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79 20 2.80 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.79 27 2.79 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79 22 2.80 16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 16 2.79 35 2.79 5 2.79 10 2.80 21 0.499 0.999 0.079- 37 2.77 38 2.77 23 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.80 15 2.80 23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.80 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 27 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.77 3 2.78 12 2.79 4 2.79 27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 34 2.78 12 2.78 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.76 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.79 13 2.79 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.78 40 2.78 43 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 22 2.77 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 49 2.80 50 2.80 35 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 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 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73 66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71 68 0.089 0.541 0.320- 70 0.98 67 1.58 51 2.67 69 0.407 0.441 0.330- 65 0.98 66 0.98 70 0.163 0.444 0.316- 68 0.98 67 1.00 71 0.551 0.455 0.404- 72 0.295 0.587 0.421- 73 0.422 0.456 0.412- 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665057440 0.665744800 0.999904350 0.415199110 0.915607850 0.999839360 0.415188410 0.665779210 0.999874670 0.165093940 0.915793090 0.999743030 0.915185560 0.415652930 0.000097950 0.915116070 0.165773970 0.999885700 0.665243280 0.415622660 0.999819000 0.165152360 0.165800320 0.000145680 0.914986810 0.915820330 0.999743640 0.915038050 0.665693370 0.999945950 0.665136770 0.915658370 0.999810230 0.165055190 0.665761890 0.999845040 0.665275380 0.165565900 0.999856800 0.415195100 0.415579870 0.999838890 0.415142610 0.165590980 0.000055970 0.165090390 0.415592560 0.000092050 0.748611120 0.748798830 0.078487590 0.748706230 0.498943060 0.078514730 0.498675100 0.748877260 0.078558310 0.998898270 0.498771080 0.078857020 0.498559640 0.998847490 0.078515120 0.248544560 0.249248670 0.078999660 0.248720470 0.999055760 0.078450920 0.999112090 0.249334570 0.078843400 0.498687450 0.498846400 0.078304770 0.248576370 0.749060570 0.078294750 0.248550400 0.498849450 0.078508750 0.998612640 0.748746820 0.078346350 0.748777020 0.248951560 0.078478700 0.748490130 0.999070820 0.078451850 0.498223090 0.249036570 0.078497940 0.998517430 0.999341780 0.078325520 0.331022210 0.332348440 0.156736240 0.082385830 0.581672740 0.156688590 0.083071030 0.332776450 0.157681940 0.832045300 0.581877990 0.156368460 0.582245430 0.082153460 0.156160460 0.582436410 0.831897510 0.156219650 0.332263950 0.081556950 0.156404630 0.832295910 0.832323290 0.155928730 0.582543500 0.581462910 0.156227490 0.582937160 0.331230250 0.155722740 0.332279020 0.582636710 0.155714740 0.832983910 0.331549630 0.156146610 0.331919560 0.832265490 0.156079850 0.082077530 0.082482240 0.156181990 0.081481400 0.832959180 0.155636670 0.832331220 0.082133910 0.156315910 0.416811650 0.414753830 0.233368370 0.417078870 0.162806530 0.235309540 0.164031860 0.415271910 0.237649410 0.666314380 0.164337220 0.235690760 0.165357180 0.667683980 0.234385350 0.915592140 0.915357300 0.235413760 0.913504030 0.666971630 0.235122170 0.665857760 0.914824670 0.235454780 0.166025370 0.163039140 0.235713460 0.913712270 0.415113090 0.235702140 0.915799350 0.164716600 0.235611730 0.666459740 0.414734420 0.235368960 0.416103110 0.914365180 0.235544650 0.416299830 0.665545320 0.235474900 0.165893280 0.915022810 0.235308800 0.665413580 0.665054490 0.235606890 0.498603730 0.359922990 0.323175810 0.411707680 0.519773330 0.315786330 0.251702510 0.444716130 0.321877560 0.088663220 0.541048730 0.319512190 0.407456430 0.441180580 0.329877190 0.163399690 0.444220020 0.316209800 0.551197390 0.455232390 0.404268980 0.294516970 0.586564260 0.421495850 0.421924340 0.455916910 0.411703600 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 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 13.205630 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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) 0.66505744 0.66574480 0.99990435 0.41519911 0.91560785 0.99983936 0.41518841 0.66577921 0.99987467 0.16509394 0.91579309 0.99974303 0.91518556 0.41565293 0.00009795 0.91511607 0.16577397 0.99988570 0.66524328 0.41562266 0.99981900 0.16515236 0.16580032 0.00014568 0.91498681 0.91582033 0.99974364 0.91503805 0.66569337 0.99994595 0.66513677 0.91565837 0.99981023 0.16505519 0.66576189 0.99984504 0.66527538 0.16556590 0.99985680 0.41519510 0.41557987 0.99983889 0.41514261 0.16559098 0.00005597 0.16509039 0.41559256 0.00009205 0.74861112 0.74879883 0.07848759 0.74870623 0.49894306 0.07851473 0.49867510 0.74887726 0.07855831 0.99889827 0.49877108 0.07885702 0.49855964 0.99884749 0.07851512 0.24854456 0.24924867 0.07899966 0.24872047 0.99905576 0.07845092 0.99911209 0.24933457 0.07884340 0.49868745 0.49884640 0.07830477 0.24857637 0.74906057 0.07829475 0.24855040 0.49884945 0.07850875 0.99861264 0.74874682 0.07834635 0.74877702 0.24895156 0.07847870 0.74849013 0.99907082 0.07845185 0.49822309 0.24903657 0.07849794 0.99851743 0.99934178 0.07832552 0.33102221 0.33234844 0.15673624 0.08238583 0.58167274 0.15668859 0.08307103 0.33277645 0.15768194 0.83204530 0.58187799 0.15636846 0.58224543 0.08215346 0.15616046 0.58243641 0.83189751 0.15621965 0.33226395 0.08155695 0.15640463 0.83229591 0.83232329 0.15592873 0.58254350 0.58146291 0.15622749 0.58293716 0.33123025 0.15572274 0.33227902 0.58263671 0.15571474 0.83298391 0.33154963 0.15614661 0.33191956 0.83226549 0.15607985 0.08207753 0.08248224 0.15618199 0.08148140 0.83295918 0.15563667 0.83233122 0.08213391 0.15631591 0.41681165 0.41475383 0.23336837 0.41707887 0.16280653 0.23530954 0.16403186 0.41527191 0.23764941 0.66631438 0.16433722 0.23569076 0.16535718 0.66768398 0.23438535 0.91559214 0.91535730 0.23541376 0.91350403 0.66697163 0.23512217 0.66585776 0.91482467 0.23545478 0.16602537 0.16303914 0.23571346 0.91371227 0.41511309 0.23570214 0.91579935 0.16471660 0.23561173 0.66645974 0.41473442 0.23536896 0.41610311 0.91436518 0.23554465 0.41629983 0.66554532 0.23547490 0.16589328 0.91502281 0.23530880 0.66541358 0.66505449 0.23560689 0.49860373 0.35992299 0.32317581 0.41170768 0.51977333 0.31578633 0.25170251 0.44471613 0.32187756 0.08866322 0.54104873 0.31951219 0.40745643 0.44118058 0.32987719 0.16339969 0.44422002 0.31620980 0.55119739 0.45523239 0.40426898 0.29451697 0.58656426 0.42149585 0.42192434 0.45591691 0.41170360 position of ions in cartesian coordinates (Angst): 11.06394812 6.39217328 29.04963150 9.67889714 8.79124259 29.04774338 8.29386597 6.39250367 29.04876922 6.90703304 8.79302117 29.04494476 12.45072179 3.99090696 0.00284568 11.06475988 1.59168489 29.04908967 9.67946897 3.99061632 29.04715187 2.75013343 1.59193790 0.00423236 15.22117117 8.79328272 29.04496248 13.83517300 6.39167948 29.05084008 12.45021099 8.79172765 29.04689708 5.52056801 6.39233737 29.04790840 8.29364775 1.58968710 29.04825005 6.90697265 3.99020547 29.04772973 5.52058982 1.58992791 0.00162606 4.13415713 3.99032731 0.00267427 12.45070525 7.18961962 2.28025367 11.06669680 4.79062022 2.28104216 9.68012441 7.19037267 2.28230826 13.83959752 4.78896894 2.29098650 11.06454175 9.59047106 2.28105349 4.13728614 2.39317031 2.29513054 8.29575444 9.59247077 2.27918832 12.45922934 2.39399508 2.29059081 8.29422780 4.78969213 2.27494231 6.90832102 7.19213273 2.27465121 5.52100029 4.78972142 2.28086842 15.22215875 7.18912024 2.27615031 9.68166630 2.39031760 2.27999540 13.83673407 9.59261537 2.27921534 6.90427122 2.39113382 2.28055437 16.61026376 9.59521701 2.27554515 5.51236699 3.19105582 4.55356556 4.13787711 5.58495229 4.55218122 2.76572975 3.19516537 4.58104043 12.45041434 5.58692301 4.54288067 6.91071034 0.78879948 4.53683777 11.06899626 7.98749466 4.53855738 4.13588399 0.78307207 4.54393149 13.84152379 7.99158281 4.53010545 9.68191191 5.58293760 4.53878515 8.29912417 3.18031948 4.52412094 6.91376159 5.59420789 4.52388853 11.07313791 3.18338602 4.53643539 8.29358092 7.99102784 4.53449585 1.36722151 0.79195627 4.53746326 5.52084356 7.99768833 4.52162040 9.68327806 0.78861177 4.54135396 6.92031606 3.98227422 6.77991365 5.52662148 1.56319291 6.83630932 4.12064381 3.98724858 6.90428818 8.29835592 1.57788989 6.84738468 5.53457115 6.41079239 6.80945937 15.22531562 8.78883692 6.83933716 13.82525145 6.40395274 6.83086577 12.45358296 8.78372285 6.84052889 2.74450594 1.56542632 6.84804417 12.43139500 3.98572366 6.84771529 11.06647386 1.58153252 6.84508867 9.68803183 3.98208785 6.83803561 9.68203102 8.77931104 6.84313983 8.30489161 6.39025797 6.84111342 6.91162524 8.78562530 6.83628782 11.06406991 6.38554525 6.84494805 7.52318465 3.45581388 9.38903625 7.44589919 4.99062282 9.17435405 5.25586208 4.26995835 9.35131896 3.98227674 5.19489936 9.28259926 6.96309104 4.23601163 9.58372749 4.27410740 4.26519493 9.18665687 8.63462817 4.37093060 11.74498830 6.51686970 5.63191840 12.24547040 7.20518542 4.37750305 11.96098193 -------------------------------------------------------------------------------------------------------- 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 4717 (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 : 9008 total energy-change (2. order) : 0.4217331E+04 (-0.2538375E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14401.594634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010980 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122186 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.63186769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70235881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00002685 eigenvalues EBANDS = 2459.63129090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.33078670 eV energy without entropy = 4217.33075986 energy(sigma->0) = 4217.33077775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4323181E+04 (-0.3924127E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14401.594634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010980 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122186 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.63186769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70235881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00424382 eigenvalues EBANDS = -1863.55361901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.84990625 eV energy without entropy = -105.85415006 energy(sigma->0) = -105.85132085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3211990E+03 (-0.3005235E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14401.594634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010980 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122186 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.63186769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70235881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01392860 eigenvalues EBANDS = -2184.76227456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.04887701 eV energy without entropy = -427.06280561 energy(sigma->0) = -427.05351988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8516401E+01 (-0.8412313E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14401.594634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010980 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122186 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.63186769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70235881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01453385 eigenvalues EBANDS = -2193.27928115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.56527835 eV energy without entropy = -435.57981220 energy(sigma->0) = -435.57012297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2885551E+00 (-0.2878317E+00) number of electron 674.0000006 magnetization 69.8780175 augmentation part 188.3565666 magnetization 53.6235693 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14401.594634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99902E+01 rms(broyden)= 0.99898E+01 rms(prec ) = 0.10065E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122186 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.63186769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70235881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01455753 eigenvalues EBANDS = -2193.56785992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.85383344 eV energy without entropy = -435.86839097 energy(sigma->0) = -435.85868595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.4622054E+02 (-0.1076199E+02) number of electron 674.0000007 magnetization 67.1150877 augmentation part 199.4937226 magnetization 51.2260813 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.888851 electrons x Angstroem Tr[quadrupol] -14388.806045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023114 eV added-field ion interaction 45.023680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72860E+01 rms(broyden)= 0.72853E+01 rms(prec ) = 0.78298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 0.8943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.65276902 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399695.54083294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43836711 PAW double counting = 52104.87700804 -50396.89505851 entropy T*S EENTRO = 0.01260129 eigenvalues EBANDS = -2966.31397684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.63329055 eV energy without entropy = -389.64589184 energy(sigma->0) = -389.63749098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.4313576E+03 (-0.4571322E+02) number of electron 674.0000006 magnetization 65.5829693 augmentation part 180.9574112 magnetization 45.4390041 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.708081 electrons x Angstroem Tr[quadrupol] -14388.547696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.316452 eV added-field ion interaction -479.891077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15178E+02 rms(broyden)= 0.15178E+02 rms(prec ) = 0.20474E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5996 1.0546 0.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 872.44467322 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.23884308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.78162929 PAW double counting = 55960.12808484 -54284.52312580 entropy T*S EENTRO = 0.01116485 eigenvalues EBANDS = -1973.73035540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.99093982 eV energy without entropy = -821.00210467 energy(sigma->0) = -820.99466143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10020 total energy-change (2. order) : 0.3243209E+03 (-0.1174255E+02) number of electron 674.0000006 magnetization 62.7245402 augmentation part 195.7455236 magnetization 50.5168838 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.394118 electrons x Angstroem Tr[quadrupol] -14403.655386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.167687 eV added-field ion interaction 128.414331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91408E+01 rms(broyden)= 0.91405E+01 rms(prec ) = 0.10286E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 1.3920 0.3299 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1481.89884629 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400262.68718606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44511724 PAW double counting = 57908.92333720 -56257.90692634 entropy T*S EENTRO = -0.00909875 eigenvalues EBANDS = -2525.47000631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.67008446 eV energy without entropy = -496.66098571 energy(sigma->0) = -496.66705154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.8089349E+02 (-0.6673492E+01) number of electron 674.0000007 magnetization 60.1323300 augmentation part 200.3539059 magnetization 49.4057161 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.217548 electrons x Angstroem Tr[quadrupol] -14378.535567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001385 eV added-field ion interaction -12.317804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57027E+01 rms(broyden)= 0.57025E+01 rms(prec ) = 0.75920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.6886 0.6579 0.3708 0.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.33301382 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399631.23997896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.88902641 PAW double counting = 60688.47024980 -59067.65638174 entropy T*S EENTRO = -0.02196923 eigenvalues EBANDS = -2909.68638540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77659303 eV energy without entropy = -415.75462380 energy(sigma->0) = -415.76926995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.2341780E+02 (-0.4170286E+01) number of electron 674.0000007 magnetization 58.4308259 augmentation part 199.8904341 magnetization 43.5438638 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.470199 electrons x Angstroem Tr[quadrupol] -14407.533909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.178514 eV added-field ion interaction -110.384610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43535E+01 rms(broyden)= 0.43532E+01 rms(prec ) = 0.62268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 1.8231 0.5667 0.5667 0.3553 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.08907868 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400314.25617900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34711772 PAW double counting = 61193.85513100 -59566.00512114 entropy T*S EENTRO = -0.02658252 eigenvalues EBANDS = -2114.49806605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.35878904 eV energy without entropy = -392.33220652 energy(sigma->0) = -392.34992820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.7851882E+01 (-0.2303501E+01) number of electron 674.0000006 magnetization 56.7708440 augmentation part 199.4506856 magnetization 40.4241674 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.998490 electrons x Angstroem Tr[quadrupol] -14422.010951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029167 eV added-field ion interaction -35.681669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43046E+01 rms(broyden)= 0.43044E+01 rms(prec ) = 0.53689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.0945 0.6798 0.4277 0.4277 0.1241 0.2279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.94136624 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400554.91914753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.64435380 PAW double counting = 61676.53588985 -60050.31215324 entropy T*S EENTRO = -0.01655477 eigenvalues EBANDS = -1940.51649354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.50690692 eV energy without entropy = -384.49035216 energy(sigma->0) = -384.50138867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.9727747E+01 (-0.7558393E+00) number of electron 674.0000007 magnetization 55.7305511 augmentation part 200.5032484 magnetization 39.4951679 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.173881 electrons x Angstroem Tr[quadrupol] -14413.079454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000885 eV added-field ion interaction -8.288938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27893E+01 rms(broyden)= 0.27884E+01 rms(prec ) = 0.35152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 2.0609 0.5594 0.5594 0.4506 0.4506 0.1237 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.36238017 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400348.04051981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59726800 PAW double counting = 62399.46322371 -60782.09085744 entropy T*S EENTRO = 0.00808490 eigenvalues EBANDS = -2154.21457172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.77915991 eV energy without entropy = -374.78724481 energy(sigma->0) = -374.78185488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.2255226E+00 (-0.3381164E+00) number of electron 674.0000007 magnetization 55.0511216 augmentation part 200.8531581 magnetization 39.0856096 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.192104 electrons x Angstroem Tr[quadrupol] -14406.995381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001080 eV added-field ion interaction 7.438124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22305E+01 rms(broyden)= 0.22305E+01 rms(prec ) = 0.28128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6028 2.0698 0.5516 0.5516 0.1238 0.4913 0.3976 0.3976 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08924703 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400205.18593493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14135024 PAW double counting = 62285.38390571 -60667.55365144 entropy T*S EENTRO = -0.00309880 eigenvalues EBANDS = -2311.56128741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55363735 eV energy without entropy = -374.55053854 energy(sigma->0) = -374.55260441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.6242896E+00 (-0.1359943E+00) number of electron 674.0000007 magnetization 53.5079602 augmentation part 200.9103919 magnetization 37.6693185 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.294236 electrons x Angstroem Tr[quadrupol] -14402.797465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002533 eV added-field ion interaction 9.636821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14299E+01 rms(broyden)= 0.14299E+01 rms(prec ) = 0.16496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 2.1099 0.8015 0.8015 0.5386 0.4425 0.4425 0.1237 0.2583 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28649035 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400127.80757633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.37993777 PAW double counting = 62283.49326237 -60665.72624545 entropy T*S EENTRO = -0.01561731 eigenvalues EBANDS = -2388.67543138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.92934772 eV energy without entropy = -373.91373042 energy(sigma->0) = -373.92414196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.4544562E+01 (-0.1380278E+00) number of electron 674.0000007 magnetization 51.3748081 augmentation part 201.0997804 magnetization 35.5863808 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.508194 electrons x Angstroem Tr[quadrupol] -14396.057435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007556 eV added-field ion interaction 16.644370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12835E+01 rms(broyden)= 0.12834E+01 rms(prec ) = 0.14413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 2.0724 0.9811 0.9811 0.5408 0.5408 0.3667 0.3667 0.1237 0.2425 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.28901637 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399996.49052361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58564835 PAW double counting = 62363.20586261 -60746.32565841 entropy T*S EENTRO = -0.00963741 eigenvalues EBANDS = -2526.86444953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47390936 eV energy without entropy = -378.46427195 energy(sigma->0) = -378.47069689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.5387420E+01 (-0.1420426E+00) number of electron 674.0000007 magnetization 48.4181913 augmentation part 200.9788011 magnetization 33.1855305 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.784497 electrons x Angstroem Tr[quadrupol] -14394.158732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018005 eV added-field ion interaction 46.759714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12469E+01 rms(broyden)= 0.12469E+01 rms(prec ) = 0.14659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6655 1.7663 1.2545 1.2545 0.6672 0.6672 0.4063 0.4063 0.1237 0.3166 0.2650 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.39391130 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399956.00776965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.33547977 PAW double counting = 62336.70347858 -60718.23173057 entropy T*S EENTRO = -0.01353537 eigenvalues EBANDS = -2601.17699562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.86132929 eV energy without entropy = -383.84779393 energy(sigma->0) = -383.85681750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.5794951E+01 (-0.2251401E+00) number of electron 674.0000007 magnetization 46.5386098 augmentation part 200.5520717 magnetization 31.9379331 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.949129 electrons x Angstroem Tr[quadrupol] -14394.370613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026355 eV added-field ion interaction 65.068129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92596E+00 rms(broyden)= 0.92592E+00 rms(prec ) = 0.98122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6724 1.8448 1.8448 0.8814 0.6686 0.6686 0.6207 0.3686 0.3686 0.1237 0.2623 0.2277 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.69397645 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399966.91504385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.69568323 PAW double counting = 62236.41712484 -60614.84955878 entropy T*S EENTRO = -0.00564359 eigenvalues EBANDS = -2613.82865092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.65628033 eV energy without entropy = -389.65063675 energy(sigma->0) = -389.65439914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.2405012E+01 (-0.5812597E-01) number of electron 674.0000007 magnetization 44.6429696 augmentation part 200.4793681 magnetization 30.4356075 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.068747 electrons x Angstroem Tr[quadrupol] -14394.007401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033416 eV added-field ion interaction 79.646078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63871E+00 rms(broyden)= 0.63869E+00 rms(prec ) = 0.65334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 1.9202 1.9202 0.8068 0.8068 0.6566 0.6566 0.4098 0.4098 0.3933 0.1237 0.2538 0.2437 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.26486451 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399955.38449184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.95220400 PAW double counting = 62232.03173935 -60610.01258486 entropy T*S EENTRO = -0.01093012 eigenvalues EBANDS = -2641.03792582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.06129253 eV energy without entropy = -392.05036241 energy(sigma->0) = -392.05764916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.2496332E+01 (-0.4156753E-01) number of electron 674.0000007 magnetization 41.9451795 augmentation part 200.5176057 magnetization 28.3463019 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.154900 electrons x Angstroem Tr[quadrupol] -14392.524363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039021 eV added-field ion interaction 82.620703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65622E+00 rms(broyden)= 0.65621E+00 rms(prec ) = 0.70757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.1084 2.1084 0.8685 0.8685 0.6925 0.6925 0.6480 0.3969 0.3969 0.1237 0.3124 0.2571 0.2370 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.23388405 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399927.38749951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05738685 PAW double counting = 62250.88543467 -60629.39428798 entropy T*S EENTRO = -0.01363054 eigenvalues EBANDS = -2672.07474416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.55762435 eV energy without entropy = -394.54399381 energy(sigma->0) = -394.55308084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.2868916E+01 (-0.7301644E-01) number of electron 674.0000007 magnetization 38.8256125 augmentation part 200.5175755 magnetization 26.1794198 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.191372 electrons x Angstroem Tr[quadrupol] -14391.584464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041524 eV added-field ion interaction 81.675217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70363E+00 rms(broyden)= 0.70362E+00 rms(prec ) = 0.79036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 2.3035 2.3035 1.0600 1.0600 0.6611 0.6611 0.6590 0.3868 0.3868 0.3759 0.1237 0.2868 0.2537 0.2271 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.28589503 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399912.59417095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.05207840 PAW double counting = 62220.39536598 -60598.98973004 entropy T*S EENTRO = -0.01378877 eigenvalues EBANDS = -2686.69802216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.42654025 eV energy without entropy = -397.41275148 energy(sigma->0) = -397.42194399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11867 total energy-change (2. order) :-0.2874239E+01 (-0.8706608E-01) number of electron 674.0000007 magnetization 34.2381356 augmentation part 200.4351180 magnetization 22.7355373 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.169125 electrons x Angstroem Tr[quadrupol] -14391.073631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039988 eV added-field ion interaction 62.708859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65882E+00 rms(broyden)= 0.65881E+00 rms(prec ) = 0.73650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 2.8166 2.4617 1.2361 1.2361 0.6484 0.6484 0.6141 0.6141 0.3899 0.3899 0.1237 0.3397 0.2531 0.2378 0.1895 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.32107317 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399917.75344465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.04097536 PAW double counting = 62157.36392323 -60535.59634052 entropy T*S EENTRO = -0.01455109 eigenvalues EBANDS = -2663.79824693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.30077918 eV energy without entropy = -400.28622809 energy(sigma->0) = -400.29592881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12554 total energy-change (2. order) :-0.3915028E+01 (-0.1510227E+00) number of electron 674.0000007 magnetization 28.3210727 augmentation part 200.2769552 magnetization 18.4473578 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.053305 electrons x Angstroem Tr[quadrupol] -14391.828938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032458 eV added-field ion interaction 53.353904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55746E+00 rms(broyden)= 0.55745E+00 rms(prec ) = 0.62212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 4.3421 2.3326 1.3355 1.3355 0.6561 0.6561 0.6829 0.6829 0.3923 0.3923 0.4393 0.1237 0.3002 0.2563 0.2375 0.1895 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.97364907 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.16713551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.21968794 PAW double counting = 62048.92180676 -60426.39868120 entropy T*S EENTRO = -0.01692593 eigenvalues EBANDS = -2634.88404076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.21580736 eV energy without entropy = -404.19888143 energy(sigma->0) = -404.21016538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13030 total energy-change (2. order) :-0.4454595E+01 (-0.1925887E+00) number of electron 674.0000007 magnetization 25.1852716 augmentation part 200.0780585 magnetization 17.6931900 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.823582 electrons x Angstroem Tr[quadrupol] -14393.246128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019844 eV added-field ion interaction 39.260274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64176E+00 rms(broyden)= 0.64175E+00 rms(prec ) = 0.76234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 4.8530 2.3897 1.3749 1.3749 0.6627 0.6627 0.6722 0.6722 0.5009 0.3908 0.3908 0.1237 0.2933 0.2730 0.2401 0.2302 0.1895 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.89263287 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399970.75208852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94287387 PAW double counting = 61925.87460057 -60302.69400629 entropy T*S EENTRO = -0.02589680 eigenvalues EBANDS = -2591.04435039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67040243 eV energy without entropy = -408.64450563 energy(sigma->0) = -408.66177016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11729 total energy-change (2. order) :-0.1504924E+01 (-0.5361607E-01) number of electron 674.0000007 magnetization 24.7802361 augmentation part 199.9773421 magnetization 18.7789861 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.730773 electrons x Angstroem Tr[quadrupol] -14396.086784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015623 eV added-field ion interaction 61.000405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59744E+00 rms(broyden)= 0.59744E+00 rms(prec ) = 0.69143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8230 4.8027 2.3568 1.3593 1.3593 0.6610 0.6610 0.6859 0.6859 0.5118 0.3909 0.3909 0.1237 0.3051 0.2724 0.2465 0.2357 0.1895 0.1950 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.63698384 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399999.60852918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79484082 PAW double counting = 61857.73169038 -60234.26837432 entropy T*S EENTRO = -0.02414835 eigenvalues EBANDS = -2584.57362222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17532676 eV energy without entropy = -410.15117841 energy(sigma->0) = -410.16727731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.2590767E+00 (-0.3082917E-02) number of electron 674.0000007 magnetization 25.5946192 augmentation part 199.9666705 magnetization 19.7926214 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.740959 electrons x Angstroem Tr[quadrupol] -14397.045038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016062 eV added-field ion interaction 75.115178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56753E+00 rms(broyden)= 0.56753E+00 rms(prec ) = 0.64583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8195 4.8227 2.3327 1.3473 1.3473 0.7355 0.6626 0.6626 0.6942 0.6942 0.5538 0.3900 0.3900 0.1237 0.3006 0.3006 0.2507 0.2363 0.1895 0.1949 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.75131865 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400004.20656388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54886512 PAW double counting = 61848.45140761 -60224.96432713 entropy T*S EENTRO = -0.02499745 eigenvalues EBANDS = -2594.12593868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43440351 eV energy without entropy = -410.40940606 energy(sigma->0) = -410.42607102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.3055601E+00 (-0.2140815E-02) number of electron 674.0000007 magnetization 28.3046308 augmentation part 199.9779059 magnetization 22.0349031 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.818522 electrons x Angstroem Tr[quadrupol] -14397.049198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019601 eV added-field ion interaction 90.304700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52583E+00 rms(broyden)= 0.52583E+00 rms(prec ) = 0.58122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 4.8228 2.1625 2.2899 1.3187 1.3187 0.6651 0.6651 0.7389 0.7389 0.5936 0.3912 0.3912 0.1237 0.3398 0.3398 0.2607 0.2607 0.2383 0.1993 0.1896 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1443.93730168 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399997.35704218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77894540 PAW double counting = 61866.83166585 -60243.35676919 entropy T*S EENTRO = -0.02730996 eigenvalues EBANDS = -2616.07146725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12884339 eV energy without entropy = -410.10153343 energy(sigma->0) = -410.11974007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12634 total energy-change (2. order) : 0.8744896E+00 (-0.1767251E-01) number of electron 674.0000007 magnetization 31.5734434 augmentation part 200.0038883 magnetization 23.7343991 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.919924 electrons x Angstroem Tr[quadrupol] -14394.655784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024758 eV added-field ion interaction 71.300073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46292E+00 rms(broyden)= 0.46292E+00 rms(prec ) = 0.49881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 5.0215 4.0269 2.2406 1.3039 1.3039 0.8107 0.8107 0.6650 0.6650 0.5855 0.5855 0.3901 0.3901 0.3830 0.1237 0.3064 0.2628 0.2496 0.2378 0.1895 0.1963 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.92751804 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399977.45914778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59917882 PAW double counting = 61918.18187094 -60294.68202475 entropy T*S EENTRO = -0.02104564 eigenvalues EBANDS = -2616.93653573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25435383 eV energy without entropy = -409.23330819 energy(sigma->0) = -409.24733862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12565 total energy-change (2. order) : 0.3761504E-01 (-0.1142752E-01) number of electron 674.0000007 magnetization 34.5450046 augmentation part 200.0273040 magnetization 25.2521619 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.988333 electrons x Angstroem Tr[quadrupol] -14392.405732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028577 eV added-field ion interaction 58.909296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53984E+00 rms(broyden)= 0.53984E+00 rms(prec ) = 0.59806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 5.5998 4.9969 2.2873 1.3151 1.3151 0.8309 0.8309 0.6628 0.6628 0.5942 0.5942 0.4551 0.3898 0.3898 0.1237 0.3071 0.3071 0.2526 0.2371 0.2371 0.1896 0.1961 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.53292114 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399956.18949934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90180139 PAW double counting = 61965.09208086 -60341.76828945 entropy T*S EENTRO = -0.01005561 eigenvalues EBANDS = -2625.91153003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21673879 eV energy without entropy = -409.20668318 energy(sigma->0) = -409.21338692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) : 0.7616314E+00 (-0.6435492E-02) number of electron 674.0000007 magnetization 26.1994341 augmentation part 200.0416552 magnetization 16.1056306 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.065603 electrons x Angstroem Tr[quadrupol] -14390.921227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033220 eV added-field ion interaction 53.976831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59994E+00 rms(broyden)= 0.59994E+00 rms(prec ) = 0.63762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 6.5481 2.2262 1.7881 1.7881 1.3824 1.3824 0.8292 0.8292 0.6618 0.6618 0.6972 0.5365 0.5365 0.3893 0.3893 0.1237 0.3329 0.3172 0.2551 0.2456 0.2377 0.1895 0.1962 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.59581370 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399938.80992458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.82561207 PAW double counting = 61988.99386221 -60365.67452917 entropy T*S EENTRO = -0.00951095 eigenvalues EBANDS = -2638.51226290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.45510735 eV energy without entropy = -408.44559640 energy(sigma->0) = -408.45193703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15143 total energy-change (2. order) :-0.2704147E+01 (-0.7647281E-01) number of electron 674.0000007 magnetization 18.0190680 augmentation part 199.9649011 magnetization 11.0089481 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.756184 electrons x Angstroem Tr[quadrupol] -14396.246206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016729 eV added-field ion interaction 65.377725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62701E+00 rms(broyden)= 0.62700E+00 rms(prec ) = 0.69588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 9.4473 2.2511 2.1113 2.1113 1.4658 1.4658 0.9207 0.9207 0.6596 0.6596 0.6749 0.5617 0.5617 0.3888 0.3888 0.1237 0.3407 0.3152 0.2565 0.2417 0.2417 0.2306 0.1895 0.1962 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.01319887 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400003.38790649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14919477 PAW double counting = 61895.71199196 -60272.40428588 entropy T*S EENTRO = -0.02566167 eigenvalues EBANDS = -2585.35161824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15925442 eV energy without entropy = -411.13359276 energy(sigma->0) = -411.15070053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15717 total energy-change (2. order) :-0.1764088E+01 (-0.9987017E-01) number of electron 674.0000007 magnetization 9.0392272 augmentation part 199.8791456 magnetization 5.6854606 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.340297 electrons x Angstroem Tr[quadrupol] -14401.138354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003388 eV added-field ion interaction 33.482524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64705E+00 rms(broyden)= 0.64702E+00 rms(prec ) = 0.67223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 12.3731 2.3690 2.3690 2.2404 1.4964 1.4964 0.9619 0.9619 0.6594 0.6594 0.6091 0.6091 0.5350 0.3891 0.3891 0.1237 0.3563 0.3563 0.3117 0.2556 0.2471 0.2377 0.1895 0.1963 0.1700 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.13133800 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400086.43296833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61359958 PAW double counting = 61785.44669373 -60162.10758363 entropy T*S EENTRO = -0.00992481 eigenvalues EBANDS = -2470.70032895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92334214 eV energy without entropy = -412.91341733 energy(sigma->0) = -412.92003387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15301 total energy-change (2. order) :-0.2046562E+01 (-0.5969522E-01) number of electron 674.0000007 magnetization 4.3580366 augmentation part 199.8361220 magnetization 2.9392034 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.117890 electrons x Angstroem Tr[quadrupol] -14406.194161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -11.599384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42578E+00 rms(broyden)= 0.42576E+00 rms(prec ) = 0.45727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 13.7232 2.3939 2.3939 2.1817 1.5168 1.5168 0.9500 0.9500 0.6594 0.6594 0.6318 0.6318 0.5092 0.3905 0.3905 0.3806 0.1237 0.3464 0.3186 0.2806 0.2544 0.2381 0.2381 0.1961 0.1896 0.1696 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.05241199 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400177.36480767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78173277 PAW double counting = 61697.10892021 -60073.69314915 entropy T*S EENTRO = 0.01448259 eigenvalues EBANDS = -2335.00532666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96990365 eV energy without entropy = -414.98438624 energy(sigma->0) = -414.97473118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.6783238E+00 (-0.1085193E-01) number of electron 674.0000007 magnetization 4.3386830 augmentation part 199.8412206 magnetization 3.6848549 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.365498 electrons x Angstroem Tr[quadrupol] -14408.587360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003908 eV added-field ion interaction -34.871572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35455E+00 rms(broyden)= 0.35454E+00 rms(prec ) = 0.38928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 14.2237 2.4104 2.4104 2.1527 1.5453 1.5453 0.9004 0.9004 0.6591 0.6591 0.5994 0.5994 0.5944 0.5472 0.5472 0.3883 0.3883 0.1237 0.3541 0.3115 0.3115 0.2553 0.2458 0.2378 0.1895 0.1962 0.1698 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.77672182 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400215.63221342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12325443 PAW double counting = 61693.08995246 -60069.99067073 entropy T*S EENTRO = 0.00730068 eigenvalues EBANDS = -2273.15840494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64822742 eV energy without entropy = -415.65552811 energy(sigma->0) = -415.65066098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.9175892E-01 (-0.1575001E-02) number of electron 674.0000007 magnetization 4.6758794 augmentation part 199.8586265 magnetization 4.0767615 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.377042 electrons x Angstroem Tr[quadrupol] -14408.645252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004159 eV added-field ion interaction -35.972985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32633E+00 rms(broyden)= 0.32633E+00 rms(prec ) = 0.36333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 15.6064 2.5433 2.5433 2.0256 1.6576 1.6576 1.0083 1.0083 0.8290 0.8290 0.6609 0.6609 0.5995 0.5608 0.5608 0.3890 0.3890 0.4047 0.1237 0.3364 0.3142 0.2675 0.2538 0.2448 0.2377 0.1895 0.1962 0.1698 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.67505867 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400211.82874210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99094796 PAW double counting = 61713.31493237 -60090.46953793 entropy T*S EENTRO = 0.00564807 eigenvalues EBANDS = -2275.56412565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73998635 eV energy without entropy = -415.74563442 energy(sigma->0) = -415.74186904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11605 total energy-change (2. order) :-0.3364562E+00 (-0.4147184E-02) number of electron 674.0000007 magnetization 3.7042330 augmentation part 199.9079901 magnetization 3.1163602 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.386132 electrons x Angstroem Tr[quadrupol] -14408.737585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004362 eV added-field ion interaction -35.688094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32631E+00 rms(broyden)= 0.32631E+00 rms(prec ) = 0.37710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 17.4838 2.5083 2.5083 1.9635 1.9635 1.6096 1.1378 1.1378 0.8760 0.8760 0.6602 0.6602 0.5739 0.5739 0.5163 0.5163 0.3891 0.3891 0.1237 0.3389 0.3154 0.2938 0.2549 0.2454 0.2377 0.1895 0.1963 0.2043 0.1699 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.95974658 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400200.49571116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53531564 PAW double counting = 61754.27589099 -60131.98072875 entropy T*S EENTRO = 0.00753121 eigenvalues EBANDS = -2286.51431928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07644250 eV energy without entropy = -416.08397371 energy(sigma->0) = -416.07895290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.2396893E+00 (-0.4193228E-02) number of electron 674.0000007 magnetization 2.4741625 augmentation part 199.9713301 magnetization 2.0454362 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.445981 electrons x Angstroem Tr[quadrupol] -14409.382998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction -39.889010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27571E+00 rms(broyden)= 0.27571E+00 rms(prec ) = 0.33114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 18.7278 2.3916 2.3916 2.1745 2.1745 1.4324 1.1813 1.1813 0.9277 0.9277 0.6600 0.6600 0.6131 0.6131 0.5051 0.5051 0.3888 0.3888 0.3566 0.3566 0.1237 0.3100 0.2724 0.2550 0.2452 0.2379 0.1962 0.1895 0.1699 0.1764 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.75737317 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400196.59092917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11140047 PAW double counting = 61785.37610992 -60163.69080556 entropy T*S EENTRO = 0.00406759 eigenvalues EBANDS = -2285.41918048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31613179 eV energy without entropy = -416.32019938 energy(sigma->0) = -416.31748765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.1061181E+00 (-0.1842692E-02) number of electron 674.0000007 magnetization 1.5903167 augmentation part 200.0024064 magnetization 1.3856152 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.499598 electrons x Angstroem Tr[quadrupol] -14409.877229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007302 eV added-field ion interaction -43.193935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20820E+00 rms(broyden)= 0.20819E+00 rms(prec ) = 0.25408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 20.4905 2.2673 2.2673 2.2916 2.2916 1.4216 1.3518 1.3518 0.9916 0.9916 0.6606 0.6606 0.6711 0.6711 0.5843 0.4914 0.4914 0.3885 0.3885 0.1237 0.3542 0.3076 0.3076 0.2565 0.2510 0.2378 0.2430 0.1895 0.1962 0.1761 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.45096503 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400194.90188704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86446996 PAW double counting = 61791.86791720 -60170.47228131 entropy T*S EENTRO = 0.00416547 eigenvalues EBANDS = -2283.37143146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42224990 eV energy without entropy = -416.42641536 energy(sigma->0) = -416.42363838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.2325182E+00 (-0.1469894E-02) number of electron 674.0000007 magnetization 1.4736779 augmentation part 200.0442026 magnetization 1.4318216 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.498997 electrons x Angstroem Tr[quadrupol] -14409.797118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007285 eV added-field ion interaction -41.653144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18816E+00 rms(broyden)= 0.18816E+00 rms(prec ) = 0.23366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 21.1146 2.2264 2.2264 2.2780 2.2780 1.5683 1.4292 1.4292 0.9897 0.9897 0.6611 0.6611 0.7002 0.7002 0.5839 0.5147 0.5147 0.3889 0.3889 0.4087 0.1237 0.3247 0.3247 0.3013 0.2556 0.2467 0.2386 0.2386 0.1895 0.1962 0.1759 0.1699 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.99177362 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400179.53876051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48573574 PAW double counting = 61786.87261469 -60165.60858689 entropy T*S EENTRO = 0.00334732 eigenvalues EBANDS = -2299.99672436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65476813 eV energy without entropy = -416.65811545 energy(sigma->0) = -416.65588391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.1245750E+00 (-0.7905686E-03) number of electron 674.0000007 magnetization 1.4994599 augmentation part 200.0723365 magnetization 1.4818389 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.457527 electrons x Angstroem Tr[quadrupol] -14409.258540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006124 eV added-field ion interaction -36.826448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17407E+00 rms(broyden)= 0.17407E+00 rms(prec ) = 0.22004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 21.3760 2.4652 2.4652 2.1871 2.1871 1.8271 1.3372 1.3372 0.9931 0.9931 0.8705 0.8705 0.6609 0.6609 0.5730 0.5730 0.5283 0.5283 0.3888 0.3888 0.1237 0.3432 0.3432 0.3094 0.2842 0.2552 0.2462 0.2378 0.2378 0.1962 0.1895 0.1760 0.1699 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.81963026 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400159.74246425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26766869 PAW double counting = 61782.98256927 -60161.72510107 entropy T*S EENTRO = 0.00280364 eigenvalues EBANDS = -2324.52028190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77934311 eV energy without entropy = -416.78214675 energy(sigma->0) = -416.78027765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.9614372E-01 (-0.1108562E-02) number of electron 674.0000007 magnetization 1.5274417 augmentation part 200.0963247 magnetization 1.4825620 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.373759 electrons x Angstroem Tr[quadrupol] -14408.184321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004087 eV added-field ion interaction -28.968731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14389E+00 rms(broyden)= 0.14389E+00 rms(prec ) = 0.18153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 21.6097 2.6958 2.6958 2.1946 2.1946 2.0729 1.2265 1.2265 1.0900 1.0900 0.9655 0.9655 0.6605 0.6605 0.6074 0.6074 0.5102 0.5102 0.3887 0.3887 0.4276 0.1237 0.3527 0.3078 0.3078 0.2821 0.2552 0.2456 0.2374 0.2374 0.1962 0.1895 0.1760 0.1699 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.67938457 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400128.69053421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06464828 PAW double counting = 61784.11167402 -60162.84259342 entropy T*S EENTRO = 0.00290134 eigenvalues EBANDS = -2363.33679968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87548683 eV energy without entropy = -416.87838816 energy(sigma->0) = -416.87645394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.1403239E+00 (-0.1296028E-02) number of electron 674.0000007 magnetization 1.5428168 augmentation part 200.1233743 magnetization 1.4492671 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.265875 electrons x Angstroem Tr[quadrupol] -14406.791978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -19.020530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10092E+00 rms(broyden)= 0.10092E+00 rms(prec ) = 0.12400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 21.7637 2.7645 2.7645 2.2050 2.2050 2.2723 1.2556 1.2556 1.1674 1.1674 0.9446 0.9446 0.6605 0.6605 0.6365 0.6365 0.5076 0.5076 0.5216 0.3887 0.3887 0.1237 0.3546 0.3238 0.3238 0.2991 0.2607 0.2546 0.2455 0.2369 0.2369 0.1895 0.1962 0.1760 0.1699 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.62960394 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400090.11794247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79620282 PAW double counting = 61787.59531866 -60166.33206158 entropy T*S EENTRO = 0.00212631 eigenvalues EBANDS = -2411.72489064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01581070 eV energy without entropy = -417.01793701 energy(sigma->0) = -417.01651947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10826 total energy-change (2. order) :-0.1469528E+00 (-0.5016027E-03) number of electron 674.0000007 magnetization 1.5713387 augmentation part 200.1392203 magnetization 1.4427638 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.194603 electrons x Angstroem Tr[quadrupol] -14405.894543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction -12.179876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84574E-01 rms(broyden)= 0.84572E-01 rms(prec ) = 0.10106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 21.8505 2.8322 2.8322 2.4202 2.2088 2.2088 1.2935 1.2935 1.2248 1.2248 0.9286 0.9286 0.6606 0.6606 0.6636 0.6636 0.5571 0.5186 0.5186 0.3887 0.3887 0.3910 0.1237 0.3390 0.3243 0.3069 0.2776 0.2551 0.2458 0.2375 0.2375 0.1895 0.1962 0.1956 0.1760 0.1699 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47121884 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400066.08358762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57269597 PAW double counting = 61791.07990106 -60169.83597915 entropy T*S EENTRO = 0.00257870 eigenvalues EBANDS = -2442.50542357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16276349 eV energy without entropy = -417.16534220 energy(sigma->0) = -417.16362306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.1192447E+00 (-0.5140709E-03) number of electron 674.0000007 magnetization 1.5272076 augmentation part 200.1565599 magnetization 1.3513490 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.109978 electrons x Angstroem Tr[quadrupol] -14404.748125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -5.898923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65165E-01 rms(broyden)= 0.65164E-01 rms(prec ) = 0.76755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 21.9141 3.1243 3.1243 2.2158 2.2158 2.2415 1.5487 1.5487 1.1824 1.1824 0.9427 0.9427 0.6607 0.6607 0.7318 0.7318 0.5565 0.5565 0.5483 0.5483 0.3887 0.3887 0.1237 0.3542 0.3542 0.3102 0.3007 0.2729 0.2552 0.2457 0.2373 0.2373 0.1962 0.1895 0.1760 0.1699 0.1680 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75292579 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400039.08578721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37315609 PAW double counting = 61796.28411852 -60175.06928072 entropy T*S EENTRO = 0.00192584 eigenvalues EBANDS = -2475.67489872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28200815 eV energy without entropy = -417.28393399 energy(sigma->0) = -417.28265009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.7819922E-01 (-0.5810541E-03) number of electron 674.0000007 magnetization 1.2503350 augmentation part 200.1732976 magnetization 1.0346122 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.020136 electrons x Angstroem Tr[quadrupol] -14403.347046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.959872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52724E-01 rms(broyden)= 0.52721E-01 rms(prec ) = 0.57799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 22.0141 3.6203 3.6203 2.2295 2.2295 2.0770 2.0770 1.4471 1.2149 1.2149 0.9382 0.9382 0.8249 0.8249 0.6606 0.6606 0.6205 0.6205 0.5252 0.5252 0.3887 0.3887 0.3982 0.1237 0.3351 0.3285 0.3026 0.2981 0.2629 0.2549 0.2461 0.2372 0.2372 0.1962 0.1895 0.1760 0.1699 0.1680 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69231825 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -400008.55031055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21049262 PAW double counting = 61806.28705111 -60185.13764636 entropy T*S EENTRO = 0.00210413 eigenvalues EBANDS = -2511.00004883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36020737 eV energy without entropy = -417.36231150 energy(sigma->0) = -417.36090874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12448 total energy-change (2. order) : 0.2551473E-02 (-0.1071384E-02) number of electron 674.0000007 magnetization 0.7322802 augmentation part 200.1969185 magnetization 0.5122877 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.096590 electrons x Angstroem Tr[quadrupol] -14401.268811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 3.451703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49296E-01 rms(broyden)= 0.49292E-01 rms(prec ) = 0.51913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 22.2924 5.2328 2.9550 2.3893 2.3893 2.2344 2.2344 1.3868 1.2544 1.2544 0.9189 0.9189 0.8959 0.8959 0.6606 0.6606 0.6457 0.6457 0.5600 0.5220 0.5220 0.3887 0.3887 0.1237 0.3556 0.3556 0.3085 0.3085 0.2818 0.2552 0.2530 0.2455 0.2373 0.2373 0.1895 0.1962 0.1760 0.1699 0.1680 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10363291 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399964.46863220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09975545 PAW double counting = 61824.50258298 -60203.49428853 entropy T*S EENTRO = 0.00153783 eigenvalues EBANDS = -2559.23807659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35765589 eV energy without entropy = -417.35919372 energy(sigma->0) = -417.35816850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.5198968E-01 (-0.5280577E-03) number of electron 674.0000007 magnetization 0.3470506 augmentation part 200.2060795 magnetization 0.2164258 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.134064 electrons x Angstroem Tr[quadrupol] -14400.289882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000526 eV added-field ion interaction 3.990871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38546E-01 rms(broyden)= 0.38544E-01 rms(prec ) = 0.41226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 22.5048 6.4649 2.5818 2.5818 2.5175 2.2321 2.2321 1.3869 1.2851 1.2851 0.9271 0.9271 0.9475 0.9475 0.6607 0.6607 0.7352 0.6311 0.6311 0.5239 0.5239 0.3887 0.3887 0.3907 0.1237 0.3518 0.3518 0.3095 0.3021 0.2767 0.2553 0.2462 0.2462 0.2372 0.2372 0.1895 0.1962 0.1760 0.1699 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64254770 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399943.34331095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00216320 PAW double counting = 61830.74663089 -60209.79481017 entropy T*S EENTRO = 0.00121948 eigenvalues EBANDS = -2580.79991799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40964557 eV energy without entropy = -417.41086505 energy(sigma->0) = -417.41005206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.8879312E-01 (-0.4236375E-03) number of electron 674.0000007 magnetization 0.2816537 augmentation part 200.2087735 magnetization 0.2397547 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.151270 electrons x Angstroem Tr[quadrupol] -14400.035354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000669 eV added-field ion interaction 10.821776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29290E-01 rms(broyden)= 0.29288E-01 rms(prec ) = 0.32298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 22.5593 6.5877 2.6401 2.6401 2.4703 2.2332 2.2332 1.3185 1.3185 1.2428 1.2428 0.9390 0.9390 0.9532 0.9532 0.6606 0.6606 0.6272 0.6272 0.5223 0.5223 0.5354 0.3887 0.3887 0.3855 0.1237 0.3449 0.3360 0.3089 0.3008 0.2761 0.2552 0.2460 0.2450 0.2373 0.2373 0.1895 0.1962 0.1760 0.1699 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47330925 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399932.96232293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90185788 PAW double counting = 61830.63407324 -60209.68382257 entropy T*S EENTRO = 0.00141346 eigenvalues EBANDS = -2597.99877928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49843869 eV energy without entropy = -417.49985215 energy(sigma->0) = -417.49890984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.7492468E-01 (-0.3999533E-03) number of electron 674.0000007 magnetization 0.1400531 augmentation part 200.2050917 magnetization 0.1278987 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.137913 electrons x Angstroem Tr[quadrupol] -14399.977985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 12.746594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23730E-01 rms(broyden)= 0.23729E-01 rms(prec ) = 0.25536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 22.7211 7.7776 2.7079 2.7079 2.2338 2.2338 2.3294 1.7334 1.7334 1.2558 1.2558 0.9313 0.9313 0.9790 0.9790 0.6606 0.6606 0.6378 0.6378 0.6077 0.5226 0.5226 0.3887 0.3887 0.4523 0.1237 0.3568 0.3568 0.3116 0.3116 0.2998 0.2736 0.2553 0.2458 0.2447 0.2372 0.2372 0.1895 0.1962 0.1760 0.1699 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.39823962 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399930.93052464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84443382 PAW double counting = 61830.47136981 -60209.51250679 entropy T*S EENTRO = 0.00125455 eigenvalues EBANDS = -2601.98146200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57336337 eV energy without entropy = -417.57461792 energy(sigma->0) = -417.57378155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) :-0.6461152E-01 (-0.4540319E-03) number of electron 674.0000007 magnetization 0.0104383 augmentation part 200.1982897 magnetization 0.0245690 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.154112 electrons x Angstroem Tr[quadrupol] -14399.476875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000695 eV added-field ion interaction 9.645598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25752E-01 rms(broyden)= 0.25751E-01 rms(prec ) = 0.32622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 22.9453 8.8120 2.8555 2.8555 2.2320 2.2320 2.1592 2.1592 1.6559 1.2679 1.2679 1.0206 1.0206 0.9306 0.9306 0.6606 0.6606 0.6501 0.6501 0.6356 0.6356 0.5252 0.5252 0.3887 0.3887 0.4063 0.1237 0.3506 0.3506 0.3079 0.3079 0.2962 0.2726 0.2551 0.2461 0.2441 0.2372 0.2372 0.1895 0.1962 0.1760 0.1699 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.29710595 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399926.60060384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79886758 PAW double counting = 61830.12579072 -60209.14062871 entropy T*S EENTRO = 0.00126067 eigenvalues EBANDS = -2603.25559953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63797489 eV energy without entropy = -417.63923556 energy(sigma->0) = -417.63839511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.3362997E-01 (-0.1179691E-03) number of electron 674.0000007 magnetization -0.0613304 augmentation part 200.1961480 magnetization -0.0320418 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.143557 electrons x Angstroem Tr[quadrupol] -14399.430476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 12.411583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16367E-01 rms(broyden)= 0.16366E-01 rms(prec ) = 0.17798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 23.2245 8.5412 2.8116 2.2069 2.2069 2.1020 2.1020 1.5987 1.2412 1.2412 0.9201 0.9201 0.7789 0.7789 0.6446 0.6446 0.5248 0.5248 0.5251 0.5251 0.5301 0.1413 0.3865 0.3573 0.3573 0.1651 0.1678 0.1718 0.1755 0.1921 0.2007 0.3073 0.3035 0.3035 0.2724 0.2569 0.2374 0.2385 0.2466 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.06318255 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399924.05898878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76574486 PAW double counting = 61827.56994652 -60206.56503391 entropy T*S EENTRO = 0.00113543 eigenvalues EBANDS = -2608.58342380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67160486 eV energy without entropy = -417.67274029 energy(sigma->0) = -417.67198334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.1204405E-01 (-0.7840721E-04) number of electron 674.0000007 magnetization -0.0067234 augmentation part 200.1874265 magnetization 0.0299431 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.125214 electrons x Angstroem Tr[quadrupol] -14399.402539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 7.836966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13064E-01 rms(broyden)= 0.13062E-01 rms(prec ) = 0.16479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 23.0535 9.3086 2.8114 2.2134 2.2134 2.2643 2.2643 1.4568 1.2924 1.2924 0.9196 0.9196 0.9088 0.7519 0.7519 0.5930 0.5930 0.5653 0.5653 0.5099 0.5099 0.4019 0.3631 0.3631 0.1437 0.1652 0.1678 0.1719 0.1754 0.1921 0.2002 0.3118 0.3015 0.3015 0.2785 0.2785 0.2727 0.2479 0.2439 0.2375 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48871011 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399929.02656391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77527402 PAW double counting = 61820.64784855 -60199.57001615 entropy T*S EENTRO = 0.00130197 eigenvalues EBANDS = -2599.13603577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68364891 eV energy without entropy = -417.68495088 energy(sigma->0) = -417.68408290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.2927949E-01 (-0.4402550E-04) number of electron 674.0000007 magnetization -0.0114797 augmentation part 200.1843833 magnetization 0.0079012 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.118765 electrons x Angstroem Tr[quadrupol] -14399.255598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 6.015877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16835E-01 rms(broyden)= 0.16834E-01 rms(prec ) = 0.24459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 23.0728 9.7681 2.8207 2.2041 2.2041 2.3542 2.3542 1.3824 1.3824 1.1584 1.1584 0.9253 0.9253 0.8482 0.8482 0.6274 0.6274 0.5176 0.5176 0.5585 0.5585 0.5080 0.4025 0.3682 0.3682 0.1459 0.1653 0.1678 0.1739 0.1747 0.1922 0.2009 0.3029 0.3029 0.3073 0.2917 0.2719 0.2544 0.2450 0.2401 0.2401 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66766690 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399928.26592895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74970414 PAW double counting = 61821.14545706 -60200.05976939 entropy T*S EENTRO = 0.00125488 eigenvalues EBANDS = -2598.08714531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71292840 eV energy without entropy = -417.71418328 energy(sigma->0) = -417.71334669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.3117392E-01 (-0.3342523E-04) number of electron 674.0000007 magnetization -0.1107710 augmentation part 200.1822076 magnetization -0.0954006 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.108001 electrons x Angstroem Tr[quadrupol] -14399.241124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 4.826184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16300E-01 rms(broyden)= 0.16300E-01 rms(prec ) = 0.23889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 23.1956 10.1808 2.8379 2.1731 2.1731 2.4194 2.4194 1.7525 1.7525 1.2079 1.2079 0.9227 0.9227 0.8518 0.8518 0.6580 0.6580 0.5233 0.5233 0.5808 0.5576 0.5576 0.4173 0.1430 0.3701 0.3701 0.1652 0.1677 0.1704 0.1758 0.1920 0.1993 0.3378 0.3018 0.3018 0.3043 0.2913 0.2719 0.2547 0.2373 0.2379 0.2454 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47804544 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399929.21533320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72219948 PAW double counting = 61820.33143333 -60199.24045023 entropy T*S EENTRO = 0.00131303 eigenvalues EBANDS = -2595.95714242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74410232 eV energy without entropy = -417.74541534 energy(sigma->0) = -417.74453999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.3840502E-01 (-0.4136431E-04) number of electron 674.0000007 magnetization -0.0918049 augmentation part 200.1833160 magnetization -0.0595179 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.090737 electrons x Angstroem Tr[quadrupol] -14399.375475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 4.054721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11030E-01 rms(broyden)= 0.11029E-01 rms(prec ) = 0.13747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 23.1110 10.8227 2.1672 2.1672 2.8674 2.5855 2.5855 1.7077 1.7077 1.2498 1.2498 0.9102 0.9102 0.9310 0.9310 0.6924 0.6924 0.5324 0.5324 0.5570 0.5570 0.5811 0.5811 0.4053 0.1314 0.3652 0.3652 0.1752 0.1650 0.1679 0.1703 0.1917 0.1985 0.3256 0.3059 0.3022 0.3022 0.2732 0.2620 0.2564 0.2373 0.2379 0.2436 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70668249 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399932.01956633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68611048 PAW double counting = 61818.35488760 -60197.27239766 entropy T*S EENTRO = 0.00137408 eigenvalues EBANDS = -2592.37543027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78250734 eV energy without entropy = -417.78388142 energy(sigma->0) = -417.78296537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.1655061E-01 (-0.1837933E-04) number of electron 674.0000007 magnetization -0.0155354 augmentation part 200.1836331 magnetization 0.0122451 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.083080 electrons x Angstroem Tr[quadrupol] -14399.400197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 3.712567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10185E-01 rms(broyden)= 0.10185E-01 rms(prec ) = 0.14100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 19.7393 8.0353 2.2943 2.2943 2.3883 2.2267 2.2267 1.4480 1.1696 1.1696 0.9100 0.9100 0.8493 0.8493 0.7916 0.6195 0.6059 0.6059 0.5393 0.5393 0.4598 0.0865 0.4165 0.3801 0.3515 0.1759 0.1647 0.1699 0.1678 0.3102 0.3102 0.2985 0.2985 0.1966 0.2142 0.2729 0.2371 0.2469 0.2469 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36456761 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399932.80470873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67058461 PAW double counting = 61817.99585799 -60196.91980105 entropy T*S EENTRO = 0.00141627 eigenvalues EBANDS = -2591.24280691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79905795 eV energy without entropy = -417.80047422 energy(sigma->0) = -417.79953004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.3579496E-02 (-0.1160010E-04) number of electron 674.0000007 magnetization 0.0292622 augmentation part 200.1844728 magnetization 0.0399372 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.079298 electrons x Angstroem Tr[quadrupol] -14399.463004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 3.780152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71963E-02 rms(broyden)= 0.71961E-02 rms(prec ) = 0.10411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 19.5838 8.8247 2.3051 2.3051 2.4680 2.4680 2.2187 1.7050 1.1501 1.1501 1.1336 0.8904 0.8904 0.8124 0.8124 0.7172 0.5556 0.5556 0.6080 0.5436 0.5436 0.0861 0.4130 0.4130 0.3678 0.1759 0.1648 0.1706 0.1678 0.3353 0.1965 0.2134 0.3087 0.3022 0.3022 0.2850 0.2729 0.2371 0.2444 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43217070 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399934.23204325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66834078 PAW double counting = 61819.37707803 -60198.31746169 entropy T*S EENTRO = 0.00133751 eigenvalues EBANDS = -2589.86789179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80263745 eV energy without entropy = -417.80397496 energy(sigma->0) = -417.80308328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.8492548E-02 (-0.1584521E-04) number of electron 674.0000007 magnetization 0.0380561 augmentation part 200.1838561 magnetization 0.0376652 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.073759 electrons x Angstroem Tr[quadrupol] -14399.576724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 4.396361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40658E-02 rms(broyden)= 0.40650E-02 rms(prec ) = 0.42513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 19.6308 9.5886 2.3112 2.3112 2.5428 2.5428 2.3417 1.7437 1.2092 1.1532 1.1532 0.8931 0.8931 0.8350 0.8350 0.7181 0.6156 0.5552 0.5552 0.5564 0.5564 0.0695 0.4703 0.4392 0.3853 0.3659 0.1646 0.1758 0.1709 0.1678 0.1966 0.2128 0.3321 0.3050 0.3000 0.3000 0.2729 0.2640 0.2372 0.2440 0.2472 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04840413 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399935.86917142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66269396 PAW double counting = 61819.29972156 -60198.23981865 entropy T*S EENTRO = 0.00138006 eigenvalues EBANDS = -2588.85017189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81112999 eV energy without entropy = -417.81251005 energy(sigma->0) = -417.81159001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8713 total energy-change (2. order) :-0.2524517E-02 (-0.5474399E-05) number of electron 674.0000007 magnetization 0.0307429 augmentation part 200.1833312 magnetization 0.0262068 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.069474 electrons x Angstroem Tr[quadrupol] -14399.684197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 5.177432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41289E-02 rms(broyden)= 0.41287E-02 rms(prec ) = 0.49461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 19.6914 10.1947 2.3315 2.3315 2.5329 2.5329 2.4467 1.7412 1.3996 1.1048 1.1048 0.8824 0.8824 1.0138 0.8024 0.7374 0.7374 0.5877 0.5877 0.4886 0.4886 0.4857 0.4857 0.0581 0.4070 0.3787 0.3424 0.1646 0.1758 0.1711 0.1678 0.1966 0.2147 0.3152 0.3037 0.3037 0.3024 0.2729 0.2611 0.2372 0.2441 0.2474 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82949286 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399937.14940747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66253609 PAW double counting = 61818.98890018 -60197.92647974 entropy T*S EENTRO = 0.00139291 eigenvalues EBANDS = -2588.35592161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81365451 eV energy without entropy = -417.81504743 energy(sigma->0) = -417.81411882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7331 total energy-change (2. order) :-0.9578417E-03 (-0.2399338E-05) number of electron 674.0000007 magnetization 0.0210029 augmentation part 200.1831116 magnetization 0.0157498 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.066594 electrons x Angstroem Tr[quadrupol] -14399.725262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 5.360151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19292E-02 rms(broyden)= 0.19289E-02 rms(prec ) = 0.21061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 19.6678 10.6750 2.3188 2.3188 2.6006 2.4847 2.4847 1.7943 1.6746 1.1361 1.1361 1.0475 0.8786 0.8786 0.7389 0.7256 0.7256 0.6132 0.6132 0.5304 0.5304 0.5633 0.5633 0.0719 0.4172 0.3959 0.3632 0.1647 0.1757 0.1678 0.1709 0.3403 0.1966 0.2142 0.3065 0.3065 0.2976 0.2810 0.2729 0.2569 0.2370 0.2474 0.2449 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.01222316 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399937.71682901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66260695 PAW double counting = 61818.80375380 -60197.73917591 entropy T*S EENTRO = 0.00139552 eigenvalues EBANDS = -2587.97441912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81461235 eV energy without entropy = -417.81600787 energy(sigma->0) = -417.81507753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7116 total energy-change (2. order) :-0.7655690E-03 (-0.1782711E-05) number of electron 674.0000007 magnetization 0.0044317 augmentation part 200.1833802 magnetization 0.0004618 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.065283 electrons x Angstroem Tr[quadrupol] -14399.740234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction 5.449457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13469E-02 rms(broyden)= 0.13465E-02 rms(prec ) = 0.15509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 13.0794 10.6719 2.1905 2.1905 2.7269 2.5042 1.7846 1.7846 1.4144 0.8631 0.8631 0.8714 0.8238 0.8238 0.7805 0.7028 0.5879 0.5879 0.5288 0.5288 0.0651 0.4093 0.3785 0.3691 0.3572 0.1645 0.1679 0.1703 0.1757 0.2049 0.3257 0.3070 0.2999 0.2731 0.2779 0.2537 0.2367 0.2476 0.2435 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10153449 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399937.82970397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66161228 PAW double counting = 61818.69380123 -60197.62852043 entropy T*S EENTRO = 0.00138526 eigenvalues EBANDS = -2587.95131905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81537792 eV energy without entropy = -417.81676319 energy(sigma->0) = -417.81583968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7167 total energy-change (2. order) :-0.7549366E-03 (-0.1919282E-05) number of electron 674.0000007 magnetization -0.0028065 augmentation part 200.1837233 magnetization -0.0033614 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.062912 electrons x Angstroem Tr[quadrupol] -14399.655780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 3.374458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11060E-02 rms(broyden)= 0.11056E-02 rms(prec ) = 0.14423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 13.4857 10.6233 3.1536 2.2134 2.2134 2.4353 1.8721 1.8721 1.4122 1.0667 0.8793 0.8793 0.8702 0.7902 0.7902 0.7312 0.5810 0.5810 0.5265 0.5265 0.0667 0.4825 0.4091 0.3759 0.3686 0.1645 0.1680 0.1701 0.1757 0.3415 0.2044 0.3076 0.2996 0.2996 0.2776 0.2731 0.2367 0.2519 0.2486 0.2436 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02654424 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399938.06634411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66049412 PAW double counting = 61818.55260489 -60197.48760185 entropy T*S EENTRO = 0.00139573 eigenvalues EBANDS = -2585.63905815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81613286 eV energy without entropy = -417.81752858 energy(sigma->0) = -417.81659810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6329 total energy-change (2. order) :-0.4426473E-03 (-0.8331804E-06) number of electron 674.0000007 magnetization -0.0048586 augmentation part 200.1838563 magnetization -0.0041373 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.061390 electrons x Angstroem Tr[quadrupol] -14399.646248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 2.560140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74997E-03 rms(broyden)= 0.74943E-03 rms(prec ) = 0.84845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 13.5802 10.6153 3.4938 2.2175 2.2175 2.4205 1.9706 1.9706 1.4484 1.2230 0.8607 0.8607 0.8055 0.8055 0.8547 0.7710 0.6446 0.5832 0.5832 0.5246 0.5246 0.0616 0.4105 0.3852 0.3691 0.3591 0.2003 0.1645 0.1679 0.1707 0.1756 0.3232 0.3070 0.2990 0.2849 0.2739 0.2723 0.2367 0.2410 0.2436 0.2518 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21223255 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399938.61330428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66058749 PAW double counting = 61818.56346432 -60197.49919042 entropy T*S EENTRO = 0.00139162 eigenvalues EBANDS = -2584.27758904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81657551 eV energy without entropy = -417.81796713 energy(sigma->0) = -417.81703938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5203 total energy-change (2. order) :-0.2822700E-03 (-0.5389251E-06) number of electron 674.0000007 magnetization -0.0034161 augmentation part 200.1836661 magnetization -0.0023135 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060568 electrons x Angstroem Tr[quadrupol] -14399.653532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.345137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51488E-03 rms(broyden)= 0.51419E-03 rms(prec ) = 0.58212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 13.7499 10.5758 3.7418 2.2078 2.2078 2.3622 2.3622 1.9362 1.4486 1.3048 0.8544 0.8544 0.8977 0.8977 0.8284 0.8284 0.6967 0.5874 0.5874 0.5388 0.5388 0.0656 0.4290 0.4093 0.3862 0.3696 0.3613 0.1645 0.1679 0.1695 0.1758 0.1997 0.3213 0.3060 0.2984 0.2775 0.2737 0.2649 0.2367 0.2405 0.2436 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99723245 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399938.97872369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66111439 PAW double counting = 61818.63137070 -60197.56680386 entropy T*S EENTRO = 0.00139666 eigenvalues EBANDS = -2583.69827669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81685778 eV energy without entropy = -417.81825444 energy(sigma->0) = -417.81732333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4559 total energy-change (2. order) :-0.1958698E-03 (-0.2954380E-06) number of electron 674.0000007 magnetization -0.0014476 augmentation part 200.1835033 magnetization -0.0007701 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060026 electrons x Angstroem Tr[quadrupol] -14399.662309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 2.324148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35447E-03 rms(broyden)= 0.35349E-03 rms(prec ) = 0.41005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 13.7640 10.5602 4.1939 2.2209 2.2209 2.3943 2.3943 1.8969 1.4508 1.3077 0.8725 0.8725 0.9960 0.9960 0.7739 0.7739 0.7781 0.6632 0.6018 0.6018 0.5402 0.5402 0.0657 0.4126 0.3912 0.3697 0.3583 0.1645 0.1679 0.1695 0.1757 0.1996 0.3295 0.3135 0.2967 0.3062 0.2741 0.2741 0.2585 0.2347 0.2384 0.2426 0.2487 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97624518 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.19878143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66155335 PAW double counting = 61818.72199640 -60197.65735665 entropy T*S EENTRO = 0.00139039 eigenvalues EBANDS = -2583.45793315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81705365 eV energy without entropy = -417.81844404 energy(sigma->0) = -417.81751711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4153 total energy-change (2. order) :-0.1146770E-03 (-0.1825931E-06) number of electron 674.0000007 magnetization -0.0009079 augmentation part 200.1834762 magnetization -0.0005166 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.059358 electrons x Angstroem Tr[quadrupol] -14399.680877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.475405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41132E-03 rms(broyden)= 0.41048E-03 rms(prec ) = 0.56496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 10.8004 10.8004 4.3802 2.3834 2.3834 2.0697 1.5246 1.0279 1.0279 1.3544 1.1938 0.9516 0.6434 0.6434 0.7891 0.7606 0.7606 0.6687 0.6687 0.5616 0.5616 0.0610 0.4161 0.3799 0.3599 0.1648 0.1679 0.1760 0.1964 0.3258 0.3085 0.2958 0.2925 0.2302 0.2775 0.2724 0.2585 0.2524 0.2406 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12750468 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.40050515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66188609 PAW double counting = 61818.69056009 -60197.62586659 entropy T*S EENTRO = 0.00139359 eigenvalues EBANDS = -2583.40797330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81716832 eV energy without entropy = -417.81856191 energy(sigma->0) = -417.81763285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3611 total energy-change (2. order) :-0.7799968E-04 (-0.1087282E-06) number of electron 674.0000007 magnetization 0.0020355 augmentation part 200.1834781 magnetization 0.0024117 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.058931 electrons x Angstroem Tr[quadrupol] -14399.697086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.633444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37237E-03 rms(broyden)= 0.37145E-03 rms(prec ) = 0.51523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 10.9297 10.9297 4.4698 2.4133 2.4133 2.1266 1.6121 1.0637 1.0637 1.3697 1.2051 0.9427 0.6476 0.6476 0.8133 0.8133 0.7252 0.6758 0.6758 0.0657 0.5634 0.5634 0.4203 0.1648 0.1761 0.1678 0.1919 0.3855 0.3747 0.3599 0.3251 0.2296 0.3074 0.2406 0.2421 0.2519 0.2576 0.2946 0.2905 0.2725 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28554485 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.54670488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66204102 PAW double counting = 61818.67007864 -60197.60552547 entropy T*S EENTRO = 0.00139295 eigenvalues EBANDS = -2583.41990570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81724632 eV energy without entropy = -417.81863928 energy(sigma->0) = -417.81771064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3334 total energy-change (2. order) :-0.3365261E-04 (-0.6922041E-07) number of electron 674.0000007 magnetization -0.0004660 augmentation part 200.1834521 magnetization -0.0007536 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.058732 electrons x Angstroem Tr[quadrupol] -14399.710190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 2.799770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24383E-03 rms(broyden)= 0.24243E-03 rms(prec ) = 0.31654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 10.9048 10.9048 4.7402 2.4934 2.4934 2.1102 1.8307 1.3761 1.0309 1.0309 1.1724 1.1724 0.9635 0.6456 0.6456 0.8417 0.7062 0.7062 0.6932 0.5893 0.5578 0.5307 0.0684 0.4163 0.3794 0.3599 0.1648 0.1678 0.1761 0.1877 0.3258 0.3090 0.3039 0.2947 0.2296 0.2772 0.2744 0.2693 0.2573 0.2517 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45187170 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.63622153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66222716 PAW double counting = 61818.68463748 -60197.62004683 entropy T*S EENTRO = 0.00139393 eigenvalues EBANDS = -2583.49697416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81727997 eV energy without entropy = -417.81867391 energy(sigma->0) = -417.81774462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3693408E-04 (-0.6776342E-07) number of electron 674.0000007 magnetization -0.0006446 augmentation part 200.1835146 magnetization -0.0005241 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.058456 electrons x Angstroem Tr[quadrupol] -14399.732807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 3.135411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17896E-03 rms(broyden)= 0.17706E-03 rms(prec ) = 0.25886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 11.0399 11.0399 4.8706 2.6138 2.5332 2.1093 1.9799 1.3749 1.3749 1.0315 1.0315 1.2212 0.9257 0.6445 0.6445 0.8610 0.7385 0.7152 0.7152 0.6621 0.6157 0.0704 0.5257 0.4883 0.4160 0.3793 0.3597 0.1648 0.1678 0.1760 0.1840 0.3257 0.3062 0.3031 0.2951 0.2290 0.2778 0.2730 0.2410 0.2410 0.2622 0.2543 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78751340 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.71706416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66216283 PAW double counting = 61818.65128262 -60197.58678216 entropy T*S EENTRO = 0.00139342 eigenvalues EBANDS = -2583.75165510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81731691 eV energy without entropy = -417.81871033 energy(sigma->0) = -417.81778138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2791 total energy-change (2. order) :-0.6964241E-05 (-0.2631515E-07) number of electron 674.0000007 magnetization -0.0006446 augmentation part 200.1835146 magnetization -0.0005241 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.058304 electrons x Angstroem Tr[quadrupol] -14399.744946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 3.301242 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95334476 Ewald energy TEWEN = 350071.18519895 -Hartree energ DENC = -399939.77606585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66218320 PAW double counting = 61818.64453634 -60197.58008718 entropy T*S EENTRO = 0.00139532 eigenvalues EBANDS = -2583.85846273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81732387 eV energy without entropy = -417.81871920 energy(sigma->0) = -417.81778898 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9354 2 -73.9317 3 -73.9380 4 -73.9269 5 -73.9373 6 -73.9136 7 -73.9320 8 -73.9368 9 -73.9119 10 -73.9292 11 -73.9280 12 -73.9286 13 -73.9149 14 -73.9238 15 -73.9311 16 -73.9197 17 -74.4427 18 -74.4394 19 -74.4478 20 -74.4335 21 -74.4389 22 -74.4366 23 -74.4389 24 -74.4162 25 -74.4460 26 -74.4509 27 -74.4329 28 -74.4184 29 -74.4579 30 -74.4466 31 -74.4133 32 -74.4519 33 -74.4305 34 -74.4110 35 -74.4485 36 -74.4265 37 -74.4183 38 -74.4270 39 -74.4275 40 -74.4209 41 -74.4302 42 -74.4405 43 -74.4399 44 -74.4287 45 -74.4283 46 -74.4328 47 -74.4308 48 -74.4190 49 -74.0014 50 -73.8907 51 -74.1707 52 -73.9016 53 -73.9134 54 -73.9285 55 -73.9084 56 -73.9387 57 -73.8951 58 -73.9056 59 -73.9218 60 -73.9326 61 -73.9388 62 -73.9200 63 -73.9461 64 -73.9352 65 -41.0608 66 -40.8917 67 -40.0139 68 -40.5776 69 -77.6429 70 -77.1054 71 -76.2028 72 -76.1926 73 -94.4915 E-fermi : -0.2647 XC(G=0): -5.1712 alpha+bet : -5.3789 Fermi energy: -0.2647109978 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0494 1.00000 2 -22.1743 1.00000 3 -21.4847 1.00000 4 -20.6024 1.00000 5 -10.2543 1.00000 6 -9.8705 1.00000 7 -9.7783 1.00000 8 -9.4280 1.00000 9 -8.5178 1.00000 10 -8.0389 1.00000 11 -8.0347 1.00000 12 -8.0312 1.00000 13 -8.0290 1.00000 14 -8.0240 1.00000 15 -8.0223 1.00000 16 -7.4278 1.00000 17 -7.3568 1.00000 18 -7.3079 1.00000 19 -7.1046 1.00000 20 -7.0988 1.00000 21 -7.0967 1.00000 22 -6.9779 1.00000 23 -6.9580 1.00000 24 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-.151E+01 -.354E-05 -.234E-03 0.131E-02 ----------------------------------------------------------------------------------------------- -.236E+02 0.388E+01 0.227E+02 -.199E-12 -.284E-13 -.157E-10 0.236E+02 -.388E+01 -.225E+02 -.335E-03 -.135E-03 -.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06395 6.39217 29.04963 -0.002257 0.002280 -0.089525 9.67890 8.79124 29.04774 0.000841 -0.003352 -0.085591 8.29387 6.39250 29.04877 0.001610 0.001602 -0.094916 6.90703 8.79302 29.04494 -0.000507 0.000831 -0.104779 12.45072 3.99091 0.00285 -0.003752 -0.001888 -0.082560 11.06476 1.59168 29.04909 -0.010036 -0.002921 -0.103758 9.67947 3.99062 29.04715 -0.001036 -0.002710 -0.104603 2.75013 1.59194 0.00423 -0.004138 -0.001032 -0.084416 15.22117 8.79328 29.04496 -0.000342 0.010365 -0.098823 13.83517 6.39168 29.05084 -0.001631 0.007204 -0.085744 12.45021 8.79173 29.04690 0.000364 0.001414 -0.100725 5.52057 6.39234 29.04791 0.002629 0.004389 -0.089618 8.29365 1.58969 29.04825 0.008962 -0.002469 -0.104203 6.90697 3.99021 29.04773 0.005559 -0.000453 -0.084086 5.52059 1.58993 0.00163 0.005099 -0.003622 -0.086427 4.13416 3.99033 0.00267 0.000290 0.000241 -0.098194 12.45071 7.18962 2.28025 -0.002269 -0.010522 0.081096 11.06670 4.79062 2.28104 0.007039 0.006044 0.072574 9.68012 7.19037 2.28231 0.001075 -0.001567 0.095045 13.83960 4.78897 2.29099 0.024491 -0.019031 0.135786 11.06454 9.59047 2.28105 -0.010168 -0.001755 0.079147 4.13729 2.39317 2.29513 -0.013050 0.023964 0.118911 8.29575 9.59247 2.27919 0.010324 0.001462 0.072852 12.45923 2.39400 2.29059 0.038979 0.020323 0.106496 8.29423 4.78969 2.27494 0.007072 0.011819 0.065982 6.90832 7.19213 2.27465 0.008891 0.002160 0.071540 5.52100 4.78972 2.28087 -0.028188 -0.012475 0.113207 15.22216 7.18912 2.27615 0.001558 -0.031873 0.089079 9.68167 2.39032 2.28000 0.011431 -0.012246 0.073496 13.83673 9.59262 2.27922 0.010114 0.008477 0.070662 6.90427 2.39113 2.28055 -0.028174 0.009654 0.083084 16.61026 9.59522 2.27555 0.000908 0.008028 0.067256 5.51237 3.19106 4.55357 -0.016562 -0.004585 -0.013974 4.13788 5.58495 4.55218 0.000922 0.006237 -0.002116 2.76573 3.19517 4.58104 0.009140 0.010086 0.018856 12.45041 5.58692 4.54288 0.001107 0.001684 0.014657 6.91071 0.78880 4.53684 0.003127 0.007276 0.007940 11.06900 7.98749 4.53856 0.004820 0.007485 0.006372 4.13588 0.78307 4.54393 0.000810 0.007010 0.014196 13.84152 7.99158 4.53011 0.001794 0.003014 0.011923 9.68191 5.58294 4.53879 0.003074 0.001450 -0.000786 8.29912 3.18032 4.52412 -0.001892 0.006915 0.014733 6.91376 5.59421 4.52389 -0.003990 -0.000609 0.015940 11.07314 3.18339 4.53644 -0.005198 0.006425 0.015114 8.29358 7.99103 4.53450 -0.000593 0.003908 0.008292 1.36722 0.79196 4.53746 -0.003883 0.002937 0.007381 5.52084 7.99769 4.52162 -0.003657 -0.001233 0.013877 9.68328 0.78861 4.54135 -0.000777 0.004083 0.007326 6.92032 3.98227 6.77991 0.020042 -0.000437 -0.067357 5.52662 1.56319 6.83631 -0.000226 0.021301 -0.006185 4.12064 3.98725 6.90429 0.018550 -0.010618 -0.019490 8.29836 1.57789 6.84738 -0.005035 0.022727 -0.003577 5.53457 6.41079 6.80946 0.000359 -0.015651 0.010432 15.22532 8.78884 6.83934 -0.000544 0.008277 -0.017296 13.82525 6.40395 6.83087 0.002061 -0.000970 -0.002547 12.45358 8.78372 6.84053 -0.000052 0.005923 -0.015000 2.74451 1.56543 6.84804 -0.000312 0.007600 -0.005547 12.43139 3.98572 6.84772 0.002784 0.002169 -0.012435 11.06647 1.58153 6.84509 -0.010978 0.004510 -0.013618 9.68803 3.98209 6.83804 -0.035849 0.011093 0.009028 9.68203 8.77931 6.84314 -0.004359 0.003149 -0.017700 8.30489 6.39026 6.84111 -0.026630 -0.026838 0.023658 6.91163 8.78563 6.83629 -0.003066 -0.001268 -0.017895 11.06407 6.38555 6.84495 -0.005027 0.006023 -0.017874 7.52318 3.45581 9.38904 0.032571 -0.119925 -0.107843 7.44590 4.99062 9.17435 0.074861 0.150087 -0.111926 5.25586 4.26996 9.35132 0.034538 -0.035465 -0.036383 3.98228 5.19490 9.28260 -0.034074 -0.005852 0.021549 6.96309 4.23601 9.58373 -0.187169 -0.027382 -0.258881 4.27411 4.26519 9.18666 -0.163357 -0.095693 -0.085151 8.63463 4.37093 11.74499 0.394944 0.230413 0.211000 6.51687 5.63192 12.24547 0.393183 -0.278501 -0.221346 7.20519 4.37750 11.96098 -0.527146 0.070901 0.724409 ----------------------------------------------------------------------------------- total drift: -0.000119 0.000112 -0.000686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4656328774 eV energy without entropy= -455.4670282003 energy(sigma->0) = -455.46609799 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.202 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.216 7.202 7.794 4 0.375 0.215 7.204 7.794 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.376 0.216 7.202 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.377 0.215 7.203 7.794 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.274 7.197 7.838 20 0.365 0.273 7.198 7.837 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.839 24 0.365 0.273 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.365 0.274 7.198 7.838 28 0.365 0.274 7.200 7.839 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.197 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.836 34 0.365 0.272 7.198 7.835 35 0.366 0.273 7.192 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.838 43 0.367 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.374 0.223 7.216 7.813 50 0.374 0.212 7.210 7.797 51 0.353 0.231 7.175 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.216 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.156 0.625 0.352 2.132 66 1.149 0.630 0.348 2.127 67 1.144 0.693 0.340 2.177 68 1.167 0.624 0.349 2.140 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.622 0.000 0.777 73 0.523 0.693 0.112 1.328 -------------------------------------------------- tot 29.44 21.46 462.34 513.24 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): 5960.213 User time (sec): 4751.302 System time (sec): 1208.911 Elapsed time (sec): 5964.739 Maximum memory used (kb): 219012. Average memory used (kb): N/A Minor page faults: 393722 Major page faults: 9 Voluntary context switches: 3295