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 19:24:20 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- 10 2.77 9 2.77 1 2.77 15 2.77 2 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 2.79 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 2.79 20 2.79 22 2.80 17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 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 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 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 20 2.77 31 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.80 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 19 2.77 32 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 2.78 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 26 2.77 27 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 2.77 33 2.78 16 2.79 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 34 2.78 10 2.78 12 2.79 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 48 2.77 29 2.77 21 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 0.079- 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 2.78 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 2.77 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 20 2.79 58 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.77 41 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 2.76 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 60 2.80 62 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 23 2.77 43 2.77 39 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 32 2.77 48 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 29 2.77 46 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 2.77 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 2.77 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 49 2.77 59 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 0.99 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 0.99 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) 0.665058130 0.665747900 0.999884170 0.415203230 0.915607440 0.999820160 0.415191360 0.665781750 0.999853410 0.165096150 0.915795100 0.999719830 0.915186390 0.415653350 0.000078790 0.915113750 0.165773390 0.999862430 0.665245940 0.415622780 0.999795690 0.165152920 0.165800990 0.000126110 0.914985860 0.915829010 0.999721690 0.915037350 0.665700070 0.999926370 0.665139100 0.915661000 0.999787730 0.165057950 0.665766530 0.999824840 0.665284030 0.165565980 0.999833500 0.415201190 0.415581340 0.999819900 0.415149540 0.165590340 0.000036110 0.165093260 0.415594490 0.000069520 0.748615480 0.748793730 0.078505770 0.748710140 0.498949260 0.078531010 0.498678520 0.748878010 0.078579490 0.998921610 0.498759990 0.078886890 0.498556720 0.998848140 0.078532820 0.248531050 0.249266920 0.079025570 0.248728410 0.999058090 0.078467350 0.999129670 0.249349530 0.078866640 0.498689820 0.498856650 0.078319890 0.248583480 0.749063580 0.078311100 0.248540110 0.498842670 0.078534260 0.998626850 0.748727050 0.078366670 0.748790110 0.248944530 0.078495150 0.748495910 0.999078360 0.078467780 0.498206160 0.249044720 0.078516630 0.998517250 0.999348470 0.078340940 0.331016500 0.332346700 0.156731190 0.082387480 0.581677000 0.156686300 0.083075710 0.332784490 0.157683160 0.832048320 0.581880660 0.156369700 0.582247850 0.082159610 0.156160410 0.582439360 0.831903890 0.156219350 0.332264920 0.081563280 0.156405590 0.832299050 0.832326100 0.155929910 0.582547250 0.581465690 0.156225710 0.582936160 0.331236550 0.155724910 0.332279680 0.582636800 0.155717310 0.832981080 0.331555430 0.156148040 0.331920930 0.832269150 0.156080180 0.082076720 0.082485160 0.156181710 0.081482640 0.832958780 0.155638640 0.832332160 0.082137580 0.156316040 0.416828940 0.414754140 0.233353310 0.417075890 0.162821270 0.235306980 0.164052610 0.415263580 0.237643560 0.666307020 0.164353820 0.235689090 0.165367100 0.667673110 0.234387750 0.915592550 0.915363100 0.235409300 0.913509130 0.666971230 0.235120940 0.665859510 0.914828980 0.235450600 0.166026110 0.163044470 0.235710460 0.913716740 0.415115400 0.235697910 0.915794700 0.164720390 0.235607700 0.666437540 0.414742640 0.235370320 0.416103000 0.914367910 0.235539840 0.416296360 0.665527470 0.235479490 0.165894950 0.915022450 0.235304230 0.665412000 0.665059480 0.235602100 0.498661240 0.359798290 0.323163480 0.411680780 0.519928330 0.315752400 0.251751620 0.444674310 0.321874150 0.088586420 0.541068680 0.319521960 0.407281760 0.441124720 0.329850800 0.163387520 0.444041660 0.316183490 0.551464170 0.455430410 0.404304420 0.294536900 0.586709460 0.421484440 0.421686360 0.455646090 0.411846320 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) 0.66505813 0.66574790 0.99988417 0.41520323 0.91560744 0.99982016 0.41519136 0.66578175 0.99985341 0.16509615 0.91579510 0.99971983 0.91518639 0.41565335 0.00007879 0.91511375 0.16577339 0.99986243 0.66524594 0.41562278 0.99979569 0.16515292 0.16580099 0.00012611 0.91498586 0.91582901 0.99972169 0.91503735 0.66570007 0.99992637 0.66513910 0.91566100 0.99978773 0.16505795 0.66576653 0.99982484 0.66528403 0.16556598 0.99983350 0.41520119 0.41558134 0.99981990 0.41514954 0.16559034 0.00003611 0.16509326 0.41559449 0.00006952 0.74861548 0.74879373 0.07850577 0.74871014 0.49894926 0.07853101 0.49867852 0.74887801 0.07857949 0.99892161 0.49875999 0.07888689 0.49855672 0.99884814 0.07853282 0.24853105 0.24926692 0.07902557 0.24872841 0.99905809 0.07846735 0.99912967 0.24934953 0.07886664 0.49868982 0.49885665 0.07831989 0.24858348 0.74906358 0.07831110 0.24854011 0.49884267 0.07853426 0.99862685 0.74872705 0.07836667 0.74879011 0.24894453 0.07849515 0.74849591 0.99907836 0.07846778 0.49820616 0.24904472 0.07851663 0.99851725 0.99934847 0.07834094 0.33101650 0.33234670 0.15673119 0.08238748 0.58167700 0.15668630 0.08307571 0.33278449 0.15768316 0.83204832 0.58188066 0.15636970 0.58224785 0.08215961 0.15616041 0.58243936 0.83190389 0.15621935 0.33226492 0.08156328 0.15640559 0.83229905 0.83232610 0.15592991 0.58254725 0.58146569 0.15622571 0.58293616 0.33123655 0.15572491 0.33227968 0.58263680 0.15571731 0.83298108 0.33155543 0.15614804 0.33192093 0.83226915 0.15608018 0.08207672 0.08248516 0.15618171 0.08148264 0.83295878 0.15563864 0.83233216 0.08213758 0.15631604 0.41682894 0.41475414 0.23335331 0.41707589 0.16282127 0.23530698 0.16405261 0.41526358 0.23764356 0.66630702 0.16435382 0.23568909 0.16536710 0.66767311 0.23438775 0.91559255 0.91536310 0.23540930 0.91350913 0.66697123 0.23512094 0.66585951 0.91482898 0.23545060 0.16602611 0.16304447 0.23571046 0.91371674 0.41511540 0.23569791 0.91579470 0.16472039 0.23560770 0.66643754 0.41474264 0.23537032 0.41610300 0.91436791 0.23553984 0.41629636 0.66552747 0.23547949 0.16589495 0.91502245 0.23530423 0.66541200 0.66505948 0.23560210 0.49866124 0.35979829 0.32316348 0.41168078 0.51992833 0.31575240 0.25175162 0.44467431 0.32187415 0.08858642 0.54106868 0.31952196 0.40728176 0.44112472 0.32985080 0.16338752 0.44404166 0.31618349 0.55146417 0.45543041 0.40430442 0.29453690 0.58670946 0.42148444 0.42168636 0.45564609 0.41184632 position of ions in cartesian coordinates (Angst): 11.06397296 6.39220305 29.04904522 9.67894054 8.79123865 29.04718557 8.29391276 6.39252806 29.04815157 6.90706869 8.79304047 29.04427075 12.45073332 3.99091099 0.00228904 11.06473094 1.59167933 29.04841362 9.67949913 3.99061747 29.04647466 2.75014335 1.59194433 0.00366380 15.22120875 8.79336606 29.04432478 13.83520238 6.39174381 29.05027123 12.45025140 8.79175291 29.04624340 5.52062433 6.39238192 29.04732154 8.29374410 1.58968787 29.04757313 6.90704832 3.99021958 29.04717802 5.52066311 1.58992176 0.00104908 4.13419965 3.99034584 0.00201972 12.45072532 7.18957065 2.28078185 11.06677452 4.79067975 2.28151513 9.68016649 7.19037987 2.28292359 13.83979481 4.78886246 2.29185430 11.06451298 9.59047730 2.28156771 4.13723752 2.39334554 2.29588329 8.29585538 9.59249315 2.27966565 12.45950717 2.39413872 2.29126599 8.29431090 4.78979055 2.27538158 6.90841653 7.19216163 2.27512621 5.52084863 4.78965632 2.28160955 15.22220670 7.18893042 2.27674066 9.68177245 2.39025010 2.28047331 13.83683995 9.59268777 2.27967814 6.90412870 2.39121208 2.28109735 16.61029885 9.59528124 2.27599314 5.51229404 3.19103911 4.55341885 4.13791902 5.58499320 4.55211469 2.76582621 3.19524257 4.58107587 12.45046263 5.58694865 4.54291669 6.91077126 0.78885853 4.53683631 11.06906433 7.98755592 4.53854866 4.13592983 0.78313285 4.54395938 13.84157418 7.99160979 4.53013973 9.68196889 5.58296430 4.53873344 8.29914801 3.18037997 4.52418399 6.91376941 5.59420875 4.52396319 11.07313868 3.18344171 4.53647693 8.29361639 7.99106298 4.53450544 1.36722872 0.79198431 4.53745513 5.52085509 7.99768449 4.52167764 9.68330883 0.78864701 4.54135774 6.92050948 3.98227719 6.77947612 5.52667015 1.56333444 6.83623494 4.12082768 3.98716860 6.90411822 8.29836634 1.57804927 6.84733616 5.53462087 6.41068802 6.80952910 15.22535232 8.78889261 6.83920759 13.82530577 6.40394890 6.83083003 12.45362625 8.78376424 6.84040745 2.74454369 1.56547750 6.84795701 12.43145736 3.98574584 6.84759240 11.06644332 1.58156891 6.84497158 9.68783127 3.98216677 6.83807512 9.68204493 8.77933726 6.84300009 8.30475419 6.39008658 6.84124677 6.91164175 8.78562185 6.83615505 11.06408006 6.38559316 6.84480889 7.52313099 3.45461657 9.38867803 7.44646019 4.99211106 9.17336830 5.25617473 4.26955681 9.35121989 3.98153586 5.19509091 9.28288310 6.96084483 4.23547529 9.58296080 4.27298374 4.26348240 9.18589250 8.63868365 4.37283190 11.74601792 6.51789557 5.63331255 12.24513891 7.20104568 4.37490276 11.96512829 -------------------------------------------------------------------------------------------------------- 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 4716 (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) : 0.4216582E+04 (-0.2538309E+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] -14400.918384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010982 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122003 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400533.64501904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63797161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00002693 eigenvalues EBANDS = 2460.09551193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.58212884 eV energy without entropy = 4216.58210191 energy(sigma->0) = 4216.58211986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4322514E+04 (-0.3923463E+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] -14400.918384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010982 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122003 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400533.64501904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63797161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00426418 eigenvalues EBANDS = -1862.42233039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.93147623 eV energy without entropy = -105.93574040 energy(sigma->0) = -105.93289762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3211502E+03 (-0.3004564E+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] -14400.918384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010982 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122003 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400533.64501904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63797161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01383094 eigenvalues EBANDS = -2183.58209441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.08167348 eV energy without entropy = -427.09550443 energy(sigma->0) = -427.08628380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8517481E+01 (-0.8412368E+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] -14400.918384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010982 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122003 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400533.64501904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63797161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01451925 eigenvalues EBANDS = -2192.10026407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59915484 eV energy without entropy = -435.61367409 energy(sigma->0) = -435.60399459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2946953E+00 (-0.2939313E+00) number of electron 674.0000006 magnetization 69.8778631 augmentation part 188.3516685 magnetization 53.6245060 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14400.918384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99716E+01 rms(broyden)= 0.99712E+01 rms(prec ) = 0.10046E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122003 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400533.64501904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63797161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01454356 eigenvalues EBANDS = -2192.39498372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89385018 eV energy without entropy = -435.90839374 energy(sigma->0) = -435.89869803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4634157E+02 (-0.1079332E+02) number of electron 674.0000007 magnetization 67.1681801 augmentation part 199.5706458 magnetization 51.0373692 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.881946 electrons x Angstroem Tr[quadrupol] -14388.095886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022756 eV added-field ion interaction 44.674050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73009E+01 rms(broyden)= 0.73002E+01 rms(prec ) = 0.78508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.30349646 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399673.75322575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35746896 PAW double counting = 52088.22262917 -50380.22814308 entropy T*S EENTRO = 0.00375472 eigenvalues EBANDS = -2965.45875467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.55228051 eV energy without entropy = -389.55603523 energy(sigma->0) = -389.55353208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4318668E+03 (-0.4558413E+02) number of electron 674.0000006 magnetization 65.6579704 augmentation part 180.9095337 magnetization 45.6529939 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.796091 electrons x Angstroem Tr[quadrupol] -14389.135313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.351222 eV added-field ion interaction -486.188362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15081E+02 rms(broyden)= 0.15080E+02 rms(prec ) = 0.20397E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5941 1.0433 0.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 866.11261821 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400562.92727297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63591741 PAW double counting = 55885.02143542 -54208.75221125 entropy T*S EENTRO = 0.00318249 eigenvalues EBANDS = -1936.51323495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.41907197 eV energy without entropy = -821.42225446 energy(sigma->0) = -821.42013280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.3252282E+03 (-0.1176743E+02) number of electron 674.0000006 magnetization 62.7535722 augmentation part 195.7759915 magnetization 50.6241542 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.324259 electrons x Angstroem Tr[quadrupol] -14403.996805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158044 eV added-field ion interaction 124.667667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90752E+01 rms(broyden)= 0.90749E+01 rms(prec ) = 0.10228E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6253 1.3899 0.3336 0.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1478.16182533 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400266.71341715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10906199 PAW double counting = 57796.77094665 -56144.77523634 entropy T*S EENTRO = -0.01031276 eigenvalues EBANDS = -2494.73421466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.19085324 eV energy without entropy = -496.18054048 energy(sigma->0) = -496.18741566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.8298714E+02 (-0.6711627E+01) number of electron 674.0000007 magnetization 60.1637182 augmentation part 200.2142322 magnetization 48.6973441 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.252285 electrons x Angstroem Tr[quadrupol] -14379.782450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001862 eV added-field ion interaction -11.273776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56356E+01 rms(broyden)= 0.56352E+01 rms(prec ) = 0.75108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.7085 0.6360 0.3752 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.37656397 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399629.35537255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96979883 PAW double counting = 60630.10329658 -59008.97789469 entropy T*S EENTRO = -0.02495274 eigenvalues EBANDS = -2887.29564450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20371142 eV energy without entropy = -413.17875868 energy(sigma->0) = -413.19539384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.2433008E+02 (-0.4077127E+01) number of electron 674.0000007 magnetization 58.4966990 augmentation part 200.1877673 magnetization 43.3976605 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.108195 electrons x Angstroem Tr[quadrupol] -14404.991644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.130026 eV added-field ion interaction -81.628071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41357E+01 rms(broyden)= 0.41355E+01 rms(prec ) = 0.58081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6892 1.8659 0.5417 0.5417 0.3745 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.89410511 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400225.10133539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11034083 PAW double counting = 61235.79151009 -59608.80828932 entropy T*S EENTRO = 0.00743125 eigenvalues EBANDS = -2204.76788904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.87363280 eV energy without entropy = -388.88106405 energy(sigma->0) = -388.87610988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.5768825E+01 (-0.2105733E+01) number of electron 674.0000007 magnetization 56.6503030 augmentation part 200.1134652 magnetization 40.1392089 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.697558 electrons x Angstroem Tr[quadrupol] -14417.815963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014235 eV added-field ion interaction -22.846530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41080E+01 rms(broyden)= 0.41075E+01 rms(prec ) = 0.51838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.1520 0.6787 0.4361 0.4361 0.1230 0.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.79143678 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400447.50803460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.61012722 PAW double counting = 61732.17802123 -60106.96360045 entropy T*S EENTRO = -0.01615263 eigenvalues EBANDS = -2035.19709858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10480734 eV energy without entropy = -383.08865472 energy(sigma->0) = -383.09942313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.6168143E+01 (-0.6675754E+00) number of electron 674.0000007 magnetization 55.7059187 augmentation part 200.4921847 magnetization 39.9115039 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.080080 electrons x Angstroem Tr[quadrupol] -14410.055214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 1.906004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27815E+01 rms(broyden)= 0.27813E+01 rms(prec ) = 0.35106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.0604 0.6073 0.6073 0.4506 0.4506 0.1226 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55801868 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400280.33029929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06065589 PAW double counting = 62501.87392728 -60885.56830600 entropy T*S EENTRO = 0.00232493 eigenvalues EBANDS = -2209.53347971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.93666453 eV energy without entropy = -376.93898946 energy(sigma->0) = -376.93743951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.2061159E+01 (-0.3294076E+00) number of electron 674.0000007 magnetization 54.9907690 augmentation part 200.9800242 magnetization 39.0362823 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.460027 electrons x Angstroem Tr[quadrupol] -14402.368908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006191 eV added-field ion interaction 12.321755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21891E+01 rms(broyden)= 0.21890E+01 rms(prec ) = 0.27822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6114 2.0650 0.6034 0.6034 0.4705 0.4705 0.1227 0.3212 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96776633 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400106.51878255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91664888 PAW double counting = 62213.50628370 -60595.33015015 entropy T*S EENTRO = -0.00378666 eigenvalues EBANDS = -2393.41397921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87550597 eV energy without entropy = -374.87171932 energy(sigma->0) = -374.87424375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.2213374E+00 (-0.1383039E+00) number of electron 674.0000007 magnetization 53.3920860 augmentation part 201.0517303 magnetization 37.7123728 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.570823 electrons x Angstroem Tr[quadrupol] -14397.834728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009533 eV added-field ion interaction 15.289433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13387E+01 rms(broyden)= 0.13386E+01 rms(prec ) = 0.15156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.1141 0.8003 0.8003 0.5574 0.4232 0.4232 0.1227 0.2552 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.93210242 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400015.72631961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.67761822 PAW double counting = 62201.33098342 -60583.17111805 entropy T*S EENTRO = -0.01402343 eigenvalues EBANDS = -2484.68390527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65416861 eV energy without entropy = -374.64014518 energy(sigma->0) = -374.64949414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.4727989E+01 (-0.1185470E+00) number of electron 674.0000007 magnetization 51.0901287 augmentation part 201.1489786 magnetization 35.4382753 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.718603 electrons x Angstroem Tr[quadrupol] -14392.250081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015107 eV added-field ion interaction 21.391734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13494E+01 rms(broyden)= 0.13493E+01 rms(prec ) = 0.15481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 2.0662 0.8775 0.8775 0.6109 0.6109 0.3859 0.3859 0.1227 0.2460 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.02882892 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399916.80778602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91476724 PAW double counting = 62360.06906403 -60743.28504925 entropy T*S EENTRO = -0.01118439 eigenvalues EBANDS = -2589.29129162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.38215741 eV energy without entropy = -379.37097301 energy(sigma->0) = -379.37842928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.4702582E+01 (-0.1384867E+00) number of electron 674.0000007 magnetization 48.6132944 augmentation part 200.7567163 magnetization 33.3463828 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.770536 electrons x Angstroem Tr[quadrupol] -14392.459583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017370 eV added-field ion interaction 25.236713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12511E+01 rms(broyden)= 0.12511E+01 rms(prec ) = 0.14697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 1.7005 1.3655 0.9996 0.7714 0.7714 0.4059 0.4059 0.1227 0.3192 0.2556 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.87154590 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399946.89370558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14325095 PAW double counting = 62370.88733003 -60752.21686954 entropy T*S EENTRO = -0.01533809 eigenvalues EBANDS = -2566.86144719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08473983 eV energy without entropy = -384.06940174 energy(sigma->0) = -384.07962714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.4594725E+01 (-0.1766774E+00) number of electron 674.0000007 magnetization 46.4341167 augmentation part 200.3010940 magnetization 31.4680561 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.706971 electrons x Angstroem Tr[quadrupol] -14394.589343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014622 eV added-field ion interaction 23.154805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84111E+00 rms(broyden)= 0.84108E+00 rms(prec ) = 0.88096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 1.8589 1.8589 0.8769 0.7147 0.7147 0.5980 0.3790 0.3790 0.1227 0.2553 0.2279 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.79238545 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400010.76649130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.92690271 PAW double counting = 62246.47931288 -60624.77425157 entropy T*S EENTRO = -0.00619716 eigenvalues EBANDS = -2505.33161937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67946467 eV energy without entropy = -388.67326751 energy(sigma->0) = -388.67739895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.3171560E+01 (-0.6859305E-01) number of electron 674.0000007 magnetization 44.2221086 augmentation part 200.2822972 magnetization 29.7752166 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.848068 electrons x Angstroem Tr[quadrupol] -14394.417613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021041 eV added-field ion interaction 48.018632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60509E+00 rms(broyden)= 0.60508E+00 rms(prec ) = 0.61884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 1.9496 1.9496 0.9753 0.6803 0.6803 0.7254 0.4082 0.4082 0.4096 0.1227 0.2544 0.2390 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.64979370 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399996.98837595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.66210621 PAW double counting = 62226.48579366 -60604.60274182 entropy T*S EENTRO = -0.01051280 eigenvalues EBANDS = -2545.04758091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.85102423 eV energy without entropy = -391.84051142 energy(sigma->0) = -391.84751996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.3108976E+01 (-0.6373910E-01) number of electron 674.0000007 magnetization 41.3163809 augmentation part 200.4067682 magnetization 27.7252556 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.974095 electrons x Angstroem Tr[quadrupol] -14392.339034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027759 eV added-field ion interaction 60.967127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70943E+00 rms(broyden)= 0.70943E+00 rms(prec ) = 0.80819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.1224 2.1224 0.9436 0.9436 0.7452 0.7452 0.5619 0.3970 0.3970 0.1227 0.2912 0.2582 0.2348 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59157017 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399945.71758632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.49065590 PAW double counting = 62206.93134835 -60585.66151976 entropy T*S EENTRO = -0.01130939 eigenvalues EBANDS = -2609.58365273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.96000008 eV energy without entropy = -394.94869070 energy(sigma->0) = -394.95623029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11528 total energy-change (2. order) :-0.3107982E+01 (-0.9524416E-01) number of electron 674.0000007 magnetization 39.0519935 augmentation part 200.5062550 magnetization 26.6029114 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.066849 electrons x Angstroem Tr[quadrupol] -14390.790703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033298 eV added-field ion interaction 69.955607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88007E+00 rms(broyden)= 0.88006E+00 rms(prec ) = 0.10561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 2.2369 2.2369 1.0182 1.0182 0.7517 0.7517 0.5150 0.3886 0.3886 0.1227 0.3287 0.3287 0.2459 0.2255 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.57451184 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399908.00723248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.64111586 PAW double counting = 62127.23579688 -60505.96046074 entropy T*S EENTRO = -0.00930012 eigenvalues EBANDS = -2657.54290694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.06798201 eV energy without entropy = -398.05868189 energy(sigma->0) = -398.06488197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.1727377E+01 (-0.5396229E-01) number of electron 674.0000007 magnetization 35.4770540 augmentation part 200.4829685 magnetization 23.7987250 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.090429 electrons x Angstroem Tr[quadrupol] -14390.508004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034786 eV added-field ion interaction 71.501739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88447E+00 rms(broyden)= 0.88447E+00 rms(prec ) = 0.10776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 2.5035 2.5035 1.2475 1.2475 0.6821 0.6821 0.6421 0.6421 0.3920 0.3920 0.1227 0.3441 0.2489 0.2395 0.1891 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.11915530 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399901.68709610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.67984995 PAW double counting = 62065.95093070 -60444.41951514 entropy T*S EENTRO = -0.01140132 eigenvalues EBANDS = -2666.42777636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.79535928 eV energy without entropy = -399.78395796 energy(sigma->0) = -399.79155884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12047 total energy-change (2. order) :-0.3106692E+01 (-0.1056821E+00) number of electron 674.0000007 magnetization 29.6324169 augmentation part 200.3298697 magnetization 19.3065915 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.976939 electrons x Angstroem Tr[quadrupol] -14390.990120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027922 eV added-field ion interaction 49.485852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86544E+00 rms(broyden)= 0.86543E+00 rms(prec ) = 0.10683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 3.8636 2.4187 1.4420 1.4420 0.6923 0.6923 0.6790 0.6790 0.3948 0.3948 0.4307 0.1227 0.2951 0.2547 0.2330 0.1895 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.11013212 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399925.28395410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57887605 PAW double counting = 61986.51116154 -60364.43257412 entropy T*S EENTRO = -0.02048114 eigenvalues EBANDS = -2622.36570521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90205118 eV energy without entropy = -402.88157004 energy(sigma->0) = -402.89522414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12964 total energy-change (2. order) :-0.4171564E+01 (-0.1981022E+00) number of electron 674.0000007 magnetization 27.5797676 augmentation part 200.0718019 magnetization 20.0345044 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.732378 electrons x Angstroem Tr[quadrupol] -14393.431232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015692 eV added-field ion interaction 34.912722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82612E+00 rms(broyden)= 0.82611E+00 rms(prec ) = 0.10115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8238 4.0537 2.4669 1.4713 1.4713 0.6947 0.6947 0.6733 0.6733 0.3946 0.3946 0.4393 0.1227 0.2951 0.2554 0.2325 0.1895 0.1975 0.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.54923227 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399976.78945535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.52229663 PAW double counting = 61869.12644235 -60246.31930432 entropy T*S EENTRO = -0.02936375 eigenvalues EBANDS = -2558.13395698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.07361546 eV energy without entropy = -407.04425172 energy(sigma->0) = -407.06382755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.1039795E+01 (-0.2348791E-01) number of electron 674.0000007 magnetization 27.2500867 augmentation part 200.0079564 magnetization 20.6438520 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.630502 electrons x Angstroem Tr[quadrupol] -14394.451221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011630 eV added-field ion interaction 28.175045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74914E+00 rms(broyden)= 0.74913E+00 rms(prec ) = 0.90842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 4.0232 2.4644 1.4671 1.4671 0.6950 0.6950 0.6749 0.6749 0.4476 0.3943 0.3943 0.1227 0.2976 0.2557 0.2321 0.1896 0.2011 0.1723 0.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.81561773 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399994.59859324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.66581570 PAW double counting = 61819.95627675 -60196.92947779 entropy T*S EENTRO = -0.02378418 eigenvalues EBANDS = -2533.99975891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.11341025 eV energy without entropy = -408.08962607 energy(sigma->0) = -408.10548219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.1573822E+00 (-0.2519392E-02) number of electron 674.0000007 magnetization 26.5236653 augmentation part 200.0065676 magnetization 20.0666658 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.618252 electrons x Angstroem Tr[quadrupol] -14394.627698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011183 eV added-field ion interaction 27.627635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73798E+00 rms(broyden)= 0.73798E+00 rms(prec ) = 0.89249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 4.0452 2.4620 1.4690 1.4690 0.6944 0.6944 0.6751 0.6751 0.3943 0.3943 0.4433 0.2074 0.2074 0.1227 0.2978 0.2554 0.2323 0.2025 0.1897 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.26865459 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399996.74200315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52768499 PAW double counting = 61813.48011223 -60190.44642284 entropy T*S EENTRO = -0.02317473 eigenvalues EBANDS = -2531.33613725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27079246 eV energy without entropy = -408.24761773 energy(sigma->0) = -408.26306755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.3830219E+00 (-0.2638382E-02) number of electron 674.0000007 magnetization 26.7629220 augmentation part 199.9961293 magnetization 20.6741727 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.593111 electrons x Angstroem Tr[quadrupol] -14394.982889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010292 eV added-field ion interaction 26.504157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73548E+00 rms(broyden)= 0.73548E+00 rms(prec ) = 0.88443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7800 4.0295 2.4459 1.4626 1.4626 0.8557 0.6958 0.6958 0.6695 0.6695 0.3968 0.3968 0.4280 0.3508 0.3508 0.1227 0.2926 0.2546 0.2330 0.1984 0.1895 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.14606776 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400000.83182124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18751394 PAW double counting = 61803.67774701 -60180.65571506 entropy T*S EENTRO = -0.02097496 eigenvalues EBANDS = -2526.15712547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65381433 eV energy without entropy = -408.63283937 energy(sigma->0) = -408.64682268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) : 0.1554952E+00 (-0.3497778E-03) number of electron 674.0000007 magnetization 29.3079436 augmentation part 200.0000760 magnetization 23.0870354 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.602191 electrons x Angstroem Tr[quadrupol] -14394.873637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010609 eV added-field ion interaction 26.909904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73219E+00 rms(broyden)= 0.73219E+00 rms(prec ) = 0.88080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8322 4.1013 2.1883 2.3749 1.4387 1.4387 0.7015 0.7015 0.6735 0.6735 0.5551 0.5551 0.3936 0.3936 0.4146 0.1227 0.2986 0.2556 0.2354 0.2354 0.1893 0.1944 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.55149695 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399999.60718164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33002275 PAW double counting = 61806.49429282 -60183.47333306 entropy T*S EENTRO = -0.02185754 eigenvalues EBANDS = -2527.77225314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49831918 eV energy without entropy = -408.47646164 energy(sigma->0) = -408.49103333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13987 total energy-change (2. order) : 0.1113192E+01 (-0.1249533E-01) number of electron 674.0000007 magnetization 32.8573301 augmentation part 200.0433073 magnetization 25.2281083 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.713812 electrons x Angstroem Tr[quadrupol] -14393.656164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014907 eV added-field ion interaction 31.897886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70691E+00 rms(broyden)= 0.70691E+00 rms(prec ) = 0.83758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 4.5917 4.1965 2.3888 1.4072 1.4072 0.7931 0.7931 0.7184 0.7184 0.6969 0.6969 0.4677 0.3916 0.3916 0.1227 0.3352 0.3036 0.2534 0.2534 0.2336 0.1894 0.1949 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.53518201 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399984.51403875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34805105 PAW double counting = 61838.78025190 -60215.89241825 entropy T*S EENTRO = -0.02505910 eigenvalues EBANDS = -2547.61758964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38512709 eV energy without entropy = -407.36006799 energy(sigma->0) = -407.37677406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15337 total energy-change (2. order) : 0.6867275E+00 (-0.1408079E-01) number of electron 674.0000007 magnetization 36.6857896 augmentation part 200.0763658 magnetization 27.2812574 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.826405 electrons x Angstroem Tr[quadrupol] -14392.123372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019980 eV added-field ion interaction 36.929314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71157E+00 rms(broyden)= 0.71156E+00 rms(prec ) = 0.82725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 5.9545 4.1771 2.4073 1.3938 1.3938 0.8656 0.8656 0.7097 0.7097 0.6993 0.6993 0.4610 0.3914 0.3914 0.1227 0.3174 0.3174 0.2575 0.2575 0.2334 0.1954 0.1897 0.1737 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.56153610 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399965.84823741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.25175542 PAW double counting = 61853.78885786 -60230.84937655 entropy T*S EENTRO = -0.01182038 eigenvalues EBANDS = -2571.59160835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.69839963 eV energy without entropy = -406.68657925 energy(sigma->0) = -406.69445950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14851 total energy-change (2. order) : 0.5656297E+00 (-0.1107919E-01) number of electron 674.0000007 magnetization 25.3115117 augmentation part 200.0759813 magnetization 14.8480937 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.939682 electrons x Angstroem Tr[quadrupol] -14390.524463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025833 eV added-field ion interaction 41.991292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77025E+00 rms(broyden)= 0.77025E+00 rms(prec ) = 0.86347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 5.8728 2.0873 2.0873 2.2293 1.4006 1.4006 0.9116 0.9116 0.7096 0.7096 0.7159 0.7159 0.5298 0.3912 0.3912 0.3646 0.1227 0.3012 0.2521 0.2521 0.2339 0.1894 0.1943 0.2019 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.61766120 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399946.44268671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08662802 PAW double counting = 61873.43150883 -60250.47136294 entropy T*S EENTRO = -0.00603671 eigenvalues EBANDS = -2596.34897527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13276990 eV energy without entropy = -406.12673318 energy(sigma->0) = -406.13075766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17259 total energy-change (2. order) :-0.4213998E+01 (-0.1180735E+00) number of electron 674.0000007 magnetization 14.2275166 augmentation part 200.0032861 magnetization 8.1116918 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.656565 electrons x Angstroem Tr[quadrupol] -14397.262612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012611 eV added-field ion interaction 54.806113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62229E+00 rms(broyden)= 0.62226E+00 rms(prec ) = 0.65377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0360 7.9529 2.5784 2.5784 2.1585 1.4593 1.4593 0.9806 0.9806 0.7080 0.7080 0.6979 0.6979 0.4641 0.4641 0.3910 0.3910 0.3639 0.1227 0.2996 0.2511 0.2496 0.2340 0.1714 0.1953 0.1893 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.44570438 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400016.21938590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65882688 PAW double counting = 61781.73146846 -60158.76361731 entropy T*S EENTRO = -0.02914642 eigenvalues EBANDS = -2539.17111213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34676835 eV energy without entropy = -410.31762193 energy(sigma->0) = -410.33705287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17270 total energy-change (2. order) :-0.2864947E+01 (-0.1057488E+00) number of electron 674.0000007 magnetization 4.1703075 augmentation part 199.9483170 magnetization 2.0068333 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.235950 electrons x Angstroem Tr[quadrupol] -14402.278483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction 22.511592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54116E+00 rms(broyden)= 0.54112E+00 rms(prec ) = 0.55402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 10.9820 2.7063 2.7063 2.1209 1.5340 1.5340 0.9923 0.9923 0.7069 0.7069 0.6600 0.6600 0.5701 0.5701 0.3913 0.3913 0.3670 0.1227 0.2995 0.2681 0.2522 0.2451 0.2339 0.1714 0.1951 0.1897 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.16216553 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400086.54822192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08167778 PAW double counting = 61678.92017698 -60055.91016678 entropy T*S EENTRO = 0.01317075 eigenvalues EBANDS = -2436.93101140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21171538 eV energy without entropy = -413.22488613 energy(sigma->0) = -413.21610563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16905 total energy-change (2. order) :-0.1576822E+01 (-0.5243403E-01) number of electron 674.0000007 magnetization 0.2749104 augmentation part 199.9460631 magnetization -0.2653258 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.212340 electrons x Angstroem Tr[quadrupol] -14406.599897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction -20.259006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45836E+00 rms(broyden)= 0.45835E+00 rms(prec ) = 0.47937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 12.6925 2.5871 2.5871 2.0738 1.5906 1.5906 0.9394 0.9394 0.7064 0.7064 0.6957 0.6957 0.6085 0.6085 0.3913 0.3913 0.3620 0.1227 0.2957 0.2758 0.2758 0.2504 0.2504 0.2337 0.1714 0.1953 0.1890 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39187738 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400153.42672710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69965467 PAW double counting = 61609.36321470 -59986.40255385 entropy T*S EENTRO = 0.01090367 eigenvalues EBANDS = -2327.42540026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78853710 eV energy without entropy = -414.79944077 energy(sigma->0) = -414.79217166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15463 total energy-change (2. order) : 0.3683981E-01 (-0.1557150E-01) number of electron 674.0000007 magnetization 1.5167221 augmentation part 199.9483702 magnetization 1.8670862 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.431156 electrons x Angstroem Tr[quadrupol] -14408.997472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005438 eV added-field ion interaction -38.563113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44743E+00 rms(broyden)= 0.44743E+00 rms(prec ) = 0.47132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 13.1080 2.5882 2.5882 1.9583 1.6380 1.6380 0.8511 0.8511 0.7975 0.7975 0.7102 0.7102 0.6867 0.5046 0.4604 0.4604 0.3911 0.3911 0.3479 0.1227 0.2996 0.2505 0.2505 0.2339 0.1955 0.1899 0.1899 0.1715 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.08365081 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400188.84923043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84915570 PAW double counting = 61609.91353975 -59987.17804538 entropy T*S EENTRO = 0.00500680 eigenvalues EBANDS = -2273.57626822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75169729 eV energy without entropy = -414.75670409 energy(sigma->0) = -414.75336622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13275 total energy-change (2. order) :-0.1073190E+00 (-0.3893925E-02) number of electron 674.0000007 magnetization 2.9415350 augmentation part 199.9367862 magnetization 3.1024294 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.413930 electrons x Angstroem Tr[quadrupol] -14409.108336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction -35.787366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40319E+00 rms(broyden)= 0.40319E+00 rms(prec ) = 0.46330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 14.7201 2.7111 2.7111 1.8225 1.8225 1.5929 1.0402 1.0402 0.9038 0.9038 0.7084 0.7084 0.5969 0.5969 0.5307 0.5307 0.3914 0.3914 0.3637 0.1227 0.3039 0.2859 0.2522 0.2468 0.2339 0.1950 0.1893 0.1893 0.1713 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.85982378 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400188.44594576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76679275 PAW double counting = 61658.66802606 -60036.25984452 entropy T*S EENTRO = 0.00894779 eigenvalues EBANDS = -2276.45731003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85901625 eV energy without entropy = -414.86796404 energy(sigma->0) = -414.86199884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14559 total energy-change (2. order) :-0.8292032E+00 (-0.8048334E-02) number of electron 674.0000007 magnetization 1.1792928 augmentation part 199.9609623 magnetization 1.0817803 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.394068 electrons x Angstroem Tr[quadrupol] -14408.713047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004543 eV added-field ion interaction -34.070180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31533E+00 rms(broyden)= 0.31532E+00 rms(prec ) = 0.37617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 17.3793 2.6218 2.6218 2.0534 2.0534 1.4401 1.1734 1.1734 0.9155 0.9155 0.7069 0.7069 0.6403 0.6403 0.5644 0.5644 0.3913 0.3913 0.3744 0.3558 0.1227 0.2999 0.2748 0.2519 0.2470 0.2340 0.1950 0.1890 0.1890 0.1714 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.57747942 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400175.87645583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80639653 PAW double counting = 61727.74581832 -60105.97490948 entropy T*S EENTRO = 0.00530222 eigenvalues EBANDS = -2289.97234434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68821947 eV energy without entropy = -415.69352169 energy(sigma->0) = -415.68998688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13460 total energy-change (2. order) :-0.3626725E+00 (-0.4512821E-02) number of electron 674.0000007 magnetization 0.3877743 augmentation part 199.9846084 magnetization 0.5685683 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.480540 electrons x Angstroem Tr[quadrupol] -14409.090400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006756 eV added-field ion interaction -41.546375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23658E+00 rms(broyden)= 0.23657E+00 rms(prec ) = 0.25692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 19.5447 2.5290 2.5290 2.1216 2.1216 1.5372 1.3247 1.3247 0.9130 0.9130 0.7068 0.7068 0.6770 0.6770 0.6124 0.5092 0.3913 0.3913 0.4187 0.3766 0.1227 0.3153 0.2983 0.2535 0.2535 0.2341 0.2431 0.1950 0.1891 0.1891 0.1714 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.09907134 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400171.69456297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26417061 PAW double counting = 61730.49780104 -60108.97823595 entropy T*S EENTRO = 0.00695809 eigenvalues EBANDS = -2286.24658788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05089202 eV energy without entropy = -416.05785011 energy(sigma->0) = -416.05321138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12179 total energy-change (2. order) :-0.4195728E+00 (-0.2216243E-02) number of electron 674.0000007 magnetization 0.3170248 augmentation part 200.0208033 magnetization 0.6159522 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.490379 electrons x Angstroem Tr[quadrupol] -14408.977866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007035 eV added-field ion interaction -42.396976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20087E+00 rms(broyden)= 0.20087E+00 rms(prec ) = 0.21612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 20.5211 2.4671 2.4671 2.1677 2.1677 1.5949 1.3703 1.3703 0.9255 0.9255 0.7073 0.7073 0.6928 0.6928 0.6115 0.5143 0.3913 0.3913 0.4311 0.4311 0.3540 0.1227 0.3038 0.2970 0.2526 0.2476 0.2340 0.2255 0.1949 0.1891 0.1891 0.1714 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.24819087 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400158.52139301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70001155 PAW double counting = 61720.39218176 -60098.93921643 entropy T*S EENTRO = 0.00530496 eigenvalues EBANDS = -2298.35603818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47046479 eV energy without entropy = -416.47576976 energy(sigma->0) = -416.47223312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.1104170E+00 (-0.6292519E-03) number of electron 674.0000007 magnetization 0.4395580 augmentation part 200.0400548 magnetization 0.7470300 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.470753 electrons x Angstroem Tr[quadrupol] -14408.847618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006483 eV added-field ion interaction -39.295655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18620E+00 rms(broyden)= 0.18620E+00 rms(prec ) = 0.20482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 21.3011 2.4452 2.4452 2.3014 2.3014 1.6287 1.3700 1.3700 0.9346 0.9346 0.7082 0.7082 0.7384 0.7384 0.5634 0.5634 0.5399 0.5399 0.3914 0.3914 0.3602 0.1227 0.3196 0.2989 0.2539 0.2503 0.2339 0.2422 0.1950 0.1714 0.1892 0.1874 0.1874 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.35006424 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400149.18851461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52133744 PAW double counting = 61721.60661524 -60100.21750000 entropy T*S EENTRO = 0.00481432 eigenvalues EBANDS = -2310.65819213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58088182 eV energy without entropy = -416.58569614 energy(sigma->0) = -416.58248660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10809 total energy-change (2. order) :-0.1272201E+00 (-0.6490141E-03) number of electron 674.0000007 magnetization 0.6378578 augmentation part 200.0612158 magnetization 0.9084821 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.424555 electrons x Angstroem Tr[quadrupol] -14408.421740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005273 eV added-field ion interaction -35.439302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17307E+00 rms(broyden)= 0.17307E+00 rms(prec ) = 0.19952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 21.6113 2.4721 2.4721 2.4330 2.4330 1.6077 1.3594 1.3594 0.9541 0.9541 0.7084 0.7084 0.8288 0.8288 0.5974 0.5974 0.5521 0.5521 0.3913 0.3913 0.3645 0.3645 0.1227 0.2997 0.2882 0.2505 0.2505 0.2341 0.2395 0.1949 0.1892 0.1892 0.1714 0.1635 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.20762703 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400134.66377905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31115460 PAW double counting = 61727.08059688 -60105.77542244 entropy T*S EENTRO = 0.00453722 eigenvalues EBANDS = -2328.87330988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70810195 eV energy without entropy = -416.71263916 energy(sigma->0) = -416.70961435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.1257313E+00 (-0.8792168E-03) number of electron 674.0000007 magnetization 1.1323831 augmentation part 200.0876593 magnetization 1.3476540 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.365655 electrons x Angstroem Tr[quadrupol] -14407.725814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003912 eV added-field ion interaction -29.431704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15330E+00 rms(broyden)= 0.15330E+00 rms(prec ) = 0.18463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 21.4616 2.5052 2.5052 2.4645 2.4645 1.6871 1.3314 1.3314 1.0179 1.0179 0.9510 0.9510 0.7077 0.7077 0.6230 0.6230 0.5814 0.4845 0.4845 0.3913 0.3913 0.3696 0.1227 0.3361 0.3011 0.2808 0.2522 0.2478 0.2340 0.2340 0.1949 0.1891 0.1891 0.1714 0.1636 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.21658678 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400111.64916020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06887238 PAW double counting = 61733.59289066 -60112.37278897 entropy T*S EENTRO = 0.00339981 eigenvalues EBANDS = -2357.69412738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83383324 eV energy without entropy = -416.83723305 energy(sigma->0) = -416.83496651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.9213169E-01 (-0.9622026E-03) number of electron 674.0000007 magnetization 1.7634314 augmentation part 200.1085732 magnetization 1.8465763 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.285430 electrons x Angstroem Tr[quadrupol] -14406.599800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002383 eV added-field ion interaction -22.122763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E+00 rms(broyden)= 0.12645E+00 rms(prec ) = 0.15468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 21.3657 2.5163 2.5163 2.4631 2.4631 2.0156 1.3348 1.3348 1.0321 1.0321 1.0324 1.0324 0.7074 0.7074 0.6278 0.6278 0.5885 0.5342 0.5342 0.3913 0.3913 0.4332 0.3586 0.1227 0.3228 0.2999 0.2742 0.2524 0.2469 0.2348 0.2348 0.1949 0.1891 0.1891 0.1714 0.1635 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.52705620 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400081.11430551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85717699 PAW double counting = 61738.24974133 -60117.05173437 entropy T*S EENTRO = 0.00262650 eigenvalues EBANDS = -2395.39701977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92596494 eV energy without entropy = -416.92859143 energy(sigma->0) = -416.92684044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.1531055E+00 (-0.1502695E-02) number of electron 674.0000007 magnetization 2.0121907 augmentation part 200.1375409 magnetization 1.9058246 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.164275 electrons x Angstroem Tr[quadrupol] -14404.908877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction -11.752165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10104E+00 rms(broyden)= 0.10103E+00 rms(prec ) = 0.12201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.3484 2.5141 2.5141 2.7106 2.7106 2.3184 1.3653 1.3653 1.0569 1.0569 0.9794 0.9794 0.7075 0.7075 0.7019 0.7019 0.6537 0.6537 0.5135 0.5135 0.3913 0.3913 0.3605 0.3563 0.1227 0.2979 0.2979 0.2699 0.2520 0.2479 0.2338 0.2338 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89924772 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -400037.89491868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56395426 PAW double counting = 61740.01523693 -60118.80498700 entropy T*S EENTRO = 0.00192683 eigenvalues EBANDS = -2448.86002422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07907047 eV energy without entropy = -417.08099730 energy(sigma->0) = -417.07971275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12620 total energy-change (2. order) :-0.1545338E+00 (-0.1767538E-02) number of electron 674.0000007 magnetization 1.7176983 augmentation part 200.1680386 magnetization 1.4687556 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022686 electrons x Angstroem Tr[quadrupol] -14402.874381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.352184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74167E-01 rms(broyden)= 0.74162E-01 rms(prec ) = 0.79211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 21.4654 2.8627 2.8627 2.5233 2.5233 2.4543 1.3990 1.3990 1.1357 1.1357 0.9376 0.9376 0.7076 0.7076 0.7779 0.7779 0.6766 0.6766 0.5064 0.5064 0.4871 0.3913 0.3913 0.1227 0.3600 0.3446 0.3013 0.2899 0.2646 0.2523 0.2475 0.2339 0.2339 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30000281 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399989.51217531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26858200 PAW double counting = 61739.97039643 -60118.75369285 entropy T*S EENTRO = 0.00222725 eigenvalues EBANDS = -2507.50943830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23360429 eV energy without entropy = -417.23583154 energy(sigma->0) = -417.23434671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.1127710E+00 (-0.7423625E-03) number of electron 674.0000007 magnetization 1.0866794 augmentation part 200.1861549 magnetization 0.8340947 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.058407 electrons x Angstroem Tr[quadrupol] -14401.609354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 2.087233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63169E-01 rms(broyden)= 0.63166E-01 rms(prec ) = 0.64422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 21.6502 4.3328 2.5400 2.5400 2.3043 2.3043 1.6334 1.6334 1.1935 1.1935 0.9205 0.9205 0.8670 0.8670 0.7075 0.7075 0.6734 0.6734 0.5747 0.5260 0.5260 0.3913 0.3913 0.3640 0.3640 0.1227 0.3152 0.3029 0.2805 0.2592 0.2519 0.2479 0.2338 0.2338 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73933602 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399961.73074907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07875259 PAW double counting = 61741.70644249 -60120.52037115 entropy T*S EENTRO = 0.00191566 eigenvalues EBANDS = -2538.62219556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34637534 eV energy without entropy = -417.34829100 energy(sigma->0) = -417.34701389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11609 total energy-change (2. order) :-0.4765530E-01 (-0.8602533E-03) number of electron 674.0000007 magnetization 0.7604971 augmentation part 200.2041845 magnetization 0.5824843 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.111745 electrons x Angstroem Tr[quadrupol] -14400.333197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 2.993085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64865E-01 rms(broyden)= 0.64863E-01 rms(prec ) = 0.73231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 21.7771 5.4860 2.5377 2.5377 2.2224 2.2224 2.0994 1.2308 1.2308 1.2050 1.0442 1.0442 0.8684 0.8684 0.7075 0.7075 0.6765 0.6765 0.5889 0.5889 0.5091 0.5091 0.3913 0.3913 0.3702 0.3510 0.1227 0.3039 0.2973 0.2740 0.2524 0.2488 0.2488 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.64492196 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399933.90145588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95546521 PAW double counting = 61749.88673536 -60128.78959636 entropy T*S EENTRO = 0.00138972 eigenvalues EBANDS = -2567.19198433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39403064 eV energy without entropy = -417.39542036 energy(sigma->0) = -417.39449388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.8435861E-02 (-0.4288909E-03) number of electron 674.0000007 magnetization 0.6082552 augmentation part 200.2120230 magnetization 0.4821581 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.136490 electrons x Angstroem Tr[quadrupol] -14399.630169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000545 eV added-field ion interaction 3.248620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51644E-01 rms(broyden)= 0.51643E-01 rms(prec ) = 0.58938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 21.8723 6.6981 2.5316 2.5316 2.3853 2.3334 2.3334 1.2919 1.2919 1.2274 1.2274 0.9007 0.9007 0.7075 0.7075 0.7962 0.7962 0.6552 0.6552 0.6682 0.5202 0.5202 0.3913 0.3913 0.3974 0.1227 0.3587 0.3435 0.3010 0.2937 0.2715 0.2520 0.2469 0.2469 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90027706 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399919.21142997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91228465 PAW double counting = 61758.95846467 -60137.93295205 entropy T*S EENTRO = 0.00126819 eigenvalues EBANDS = -2582.03087274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40246650 eV energy without entropy = -417.40373469 energy(sigma->0) = -417.40288923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.9171822E-01 (-0.5502595E-03) number of electron 674.0000007 magnetization 0.4387417 augmentation part 200.2122299 magnetization 0.3415090 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.162161 electrons x Angstroem Tr[quadrupol] -14398.948450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 3.859631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32753E-01 rms(broyden)= 0.32752E-01 rms(prec ) = 0.34757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 21.9503 7.6673 2.5348 2.5348 2.5701 2.3193 2.3193 1.3014 1.3014 1.3116 1.3116 0.9123 0.9123 0.8970 0.8970 0.7075 0.7075 0.6554 0.6554 0.6067 0.6067 0.5269 0.5269 0.3913 0.3913 0.3705 0.3614 0.1227 0.3326 0.3000 0.2934 0.2689 0.2524 0.2460 0.2460 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51106395 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399906.95651882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80964693 PAW double counting = 61769.29068484 -60148.31645877 entropy T*S EENTRO = 0.00114671 eigenvalues EBANDS = -2594.83424325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49418472 eV energy without entropy = -417.49533143 energy(sigma->0) = -417.49456696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.9815970E-01 (-0.3345095E-03) number of electron 674.0000007 magnetization 0.2828504 augmentation part 200.2073457 magnetization 0.2170714 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.183207 electrons x Angstroem Tr[quadrupol] -14398.788188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction 12.559929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27632E-01 rms(broyden)= 0.27631E-01 rms(prec ) = 0.31199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 22.0376 8.7308 2.5371 2.5371 2.6843 2.3156 2.3156 1.5900 1.5900 1.2622 1.2622 0.9108 0.9108 0.9682 0.9682 0.7075 0.7075 0.6661 0.6661 0.6591 0.6591 0.5269 0.5269 0.3913 0.3913 0.4039 0.1227 0.3591 0.3591 0.3175 0.3003 0.2915 0.2684 0.2521 0.2471 0.2446 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.21114965 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399899.80992578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71287732 PAW double counting = 61773.68401329 -60152.71881004 entropy T*S EENTRO = 0.00108274 eigenvalues EBANDS = -2610.67322528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59234442 eV energy without entropy = -417.59342716 energy(sigma->0) = -417.59270533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11760 total energy-change (2. order) :-0.8580425E-01 (-0.3863404E-03) number of electron 674.0000007 magnetization -0.0078241 augmentation part 200.2016874 magnetization -0.0483234 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.176651 electrons x Angstroem Tr[quadrupol] -14398.472346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000913 eV added-field ion interaction 15.799892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32022E-01 rms(broyden)= 0.32021E-01 rms(prec ) = 0.37483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 22.5934 7.3657 2.4385 2.4385 2.7933 1.9326 1.9326 1.8749 1.1313 1.1313 0.9156 0.9156 0.7685 0.7685 0.6550 0.6550 0.6274 0.6274 0.5126 0.5126 0.4959 0.1184 0.3693 0.3693 0.3438 0.1636 0.1662 0.1713 0.1931 0.1931 0.1908 0.3096 0.2880 0.2880 0.2800 0.2678 0.2317 0.2368 0.2462 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.45118171 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399893.23269669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63218127 PAW double counting = 61773.53139031 -60152.55252727 entropy T*S EENTRO = 0.00087833 eigenvalues EBANDS = -2620.50905001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67814867 eV energy without entropy = -417.67902700 energy(sigma->0) = -417.67844145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) : 0.2050425E-01 (-0.2074022E-03) number of electron 674.0000007 magnetization 0.1486693 augmentation part 200.1879766 magnetization 0.1825384 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.125822 electrons x Angstroem Tr[quadrupol] -14399.054039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 12.755308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16189E-01 rms(broyden)= 0.16186E-01 rms(prec ) = 0.17572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 22.2929 8.4617 2.4644 2.4644 2.7941 2.0474 2.0474 1.8009 1.1614 1.1614 0.9169 0.9169 0.8002 0.8002 0.6989 0.6989 0.6455 0.6455 0.5103 0.5103 0.5162 0.1260 0.3990 0.3681 0.3586 0.3319 0.1636 0.1712 0.1662 0.1937 0.1937 0.1904 0.2932 0.2932 0.2778 0.2689 0.2657 0.2312 0.2459 0.2459 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.40704671 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399908.07037462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70234983 PAW double counting = 61763.78894784 -60142.73026155 entropy T*S EENTRO = 0.00119269 eigenvalues EBANDS = -2602.75703900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65764442 eV energy without entropy = -417.65883711 energy(sigma->0) = -417.65804198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.4202256E-01 (-0.7516641E-04) number of electron 674.0000007 magnetization 0.1154510 augmentation part 200.1823036 magnetization 0.1068413 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.136812 electrons x Angstroem Tr[quadrupol] -14398.694350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 9.379246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10336E-01 rms(broyden)= 0.10336E-01 rms(prec ) = 0.11613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 22.3158 9.4046 2.4479 2.4479 2.7911 2.0893 2.0893 1.9404 1.2912 1.2912 0.9138 0.9138 0.9037 0.9037 0.7331 0.7331 0.6832 0.6832 0.5053 0.5053 0.5014 0.5014 0.3957 0.3593 0.3593 0.1361 0.3183 0.1636 0.1712 0.1662 0.1946 0.1946 0.1902 0.2933 0.2915 0.2695 0.2695 0.2285 0.2392 0.2410 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03090107 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399906.33096686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66717807 PAW double counting = 61762.72372671 -60141.63327265 entropy T*S EENTRO = 0.00126950 eigenvalues EBANDS = -2601.15899651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69966698 eV energy without entropy = -417.70093648 energy(sigma->0) = -417.70009015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.4185327E-01 (-0.6284898E-04) number of electron 674.0000007 magnetization 0.0603699 augmentation part 200.1774210 magnetization 0.0480173 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.117754 electrons x Angstroem Tr[quadrupol] -14398.569162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction 5.964683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16829E-01 rms(broyden)= 0.16828E-01 rms(prec ) = 0.23796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 22.4201 9.8779 2.4517 2.4517 2.7848 2.1683 2.1683 1.8790 1.2995 1.2995 0.9126 0.9126 0.9670 0.9670 0.7549 0.7549 0.7144 0.7144 0.5033 0.5033 0.5171 0.5171 0.1361 0.4038 0.3586 0.3586 0.3620 0.3202 0.1636 0.1711 0.1662 0.1944 0.1944 0.1905 0.2932 0.2913 0.2695 0.2658 0.2280 0.2469 0.2469 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61647943 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399907.18646647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63082782 PAW double counting = 61760.67698279 -60139.56617682 entropy T*S EENTRO = 0.00119542 eigenvalues EBANDS = -2596.91485610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74152025 eV energy without entropy = -417.74271567 energy(sigma->0) = -417.74191872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.3236857E-01 (-0.2447404E-04) number of electron 674.0000007 magnetization 0.0361043 augmentation part 200.1777027 magnetization 0.0298145 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.103306 electrons x Angstroem Tr[quadrupol] -14398.562410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 4.308177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19754E-01 rms(broyden)= 0.19754E-01 rms(prec ) = 0.29363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4779 22.3999 10.7173 2.4425 2.4425 2.7348 2.4358 2.4358 1.6680 1.6680 1.2133 1.2133 0.9133 0.9133 0.8942 0.8942 0.7179 0.7179 0.6598 0.6598 0.5094 0.5094 0.4769 0.4769 0.3976 0.1389 0.3620 0.3620 0.3368 0.1636 0.1665 0.1710 0.3125 0.1953 0.1953 0.1898 0.2933 0.2918 0.2695 0.2636 0.2301 0.2363 0.2475 0.2475 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96006663 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399908.16281064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59862896 PAW double counting = 61758.79559071 -60137.67847649 entropy T*S EENTRO = 0.00122873 eigenvalues EBANDS = -2594.28861042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77388882 eV energy without entropy = -417.77511755 energy(sigma->0) = -417.77429840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3316514E-01 (-0.2733908E-04) number of electron 674.0000007 magnetization -0.0070783 augmentation part 200.1791881 magnetization -0.0130140 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.091529 electrons x Angstroem Tr[quadrupol] -14398.615162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction 3.543935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12698E-01 rms(broyden)= 0.12697E-01 rms(prec ) = 0.18628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 19.9076 8.2677 2.4794 2.4794 2.5852 2.1658 2.1658 1.8274 1.2385 1.2385 0.7285 0.7285 0.7961 0.7623 0.7623 0.6399 0.5924 0.5924 0.5203 0.5203 0.4959 0.4028 0.1204 0.3737 0.3550 0.3231 0.1711 0.1664 0.1638 0.1894 0.1951 0.2154 0.2977 0.2896 0.2852 0.2688 0.2344 0.2389 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19589272 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399909.59073463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56468676 PAW double counting = 61757.27899088 -60136.16190091 entropy T*S EENTRO = 0.00129683 eigenvalues EBANDS = -2592.09577930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80705396 eV energy without entropy = -417.80835079 energy(sigma->0) = -417.80748624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) : 0.2016304E-02 (-0.1651399E-04) number of electron 674.0000007 magnetization 0.0355169 augmentation part 200.1823796 magnetization 0.0409006 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.091065 electrons x Angstroem Tr[quadrupol] -14398.707404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 3.526001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63614E-02 rms(broyden)= 0.63595E-02 rms(prec ) = 0.74019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 19.8627 9.1949 2.4766 2.4766 2.5346 2.3614 2.3614 1.8594 1.2412 1.2412 0.7356 0.7356 0.8163 0.8163 0.7144 0.7144 0.5970 0.5970 0.5267 0.5267 0.4866 0.1023 0.4292 0.3862 0.3730 0.3547 0.1664 0.1637 0.1712 0.3182 0.1894 0.1952 0.2154 0.2977 0.2899 0.2792 0.2688 0.2341 0.2388 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17796071 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399910.89727571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56723942 PAW double counting = 61758.61026766 -60137.51654467 entropy T*S EENTRO = 0.00138112 eigenvalues EBANDS = -2590.74855987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80503766 eV energy without entropy = -417.80641878 energy(sigma->0) = -417.80549803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.1298009E-01 (-0.1497626E-04) number of electron 674.0000007 magnetization 0.0449505 augmentation part 200.1804280 magnetization 0.0391857 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.080537 electrons x Angstroem Tr[quadrupol] -14398.744870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 3.118358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35987E-02 rms(broyden)= 0.35982E-02 rms(prec ) = 0.45664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 19.8887 9.7467 2.4832 2.4832 2.6793 2.6793 2.3634 1.9151 1.2284 1.2284 1.1183 0.7288 0.7288 0.8087 0.8087 0.8049 0.6097 0.6097 0.5157 0.5157 0.5488 0.5488 0.1009 0.3964 0.3730 0.3577 0.3347 0.1712 0.1664 0.1636 0.3161 0.1893 0.1952 0.2142 0.2962 0.2899 0.2744 0.2687 0.2342 0.2387 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77037103 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399912.47512433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56059570 PAW double counting = 61758.83924950 -60137.74643102 entropy T*S EENTRO = 0.00131642 eigenvalues EBANDS = -2588.76848874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81801775 eV energy without entropy = -417.81933417 energy(sigma->0) = -417.81845655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9525 total energy-change (2. order) :-0.4317366E-02 (-0.1068555E-04) number of electron 674.0000007 magnetization 0.0022385 augmentation part 200.1803690 magnetization -0.0052287 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.073155 electrons x Angstroem Tr[quadrupol] -14398.940060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 5.015191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37719E-02 rms(broyden)= 0.37716E-02 rms(prec ) = 0.42462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 19.8765 10.2301 2.4902 2.4902 2.8726 2.8726 2.3126 1.8973 1.3192 1.2265 1.2265 0.7648 0.7648 0.8854 0.8854 0.7654 0.6217 0.6217 0.5237 0.5237 0.5663 0.5590 0.0973 0.3998 0.3998 0.3720 0.3527 0.1636 0.1663 0.1712 0.3223 0.3118 0.1892 0.1953 0.2142 0.2956 0.2893 0.2746 0.2686 0.2338 0.2392 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66723693 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399914.55391973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56113040 PAW double counting = 61758.31376729 -60137.22100518 entropy T*S EENTRO = 0.00135883 eigenvalues EBANDS = -2588.59139733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82233511 eV energy without entropy = -417.82369394 energy(sigma->0) = -417.82278806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8190 total energy-change (2. order) :-0.1431746E-02 (-0.4151755E-05) number of electron 674.0000007 magnetization -0.0010917 augmentation part 200.1802654 magnetization -0.0008653 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.066367 electrons x Angstroem Tr[quadrupol] -14399.032111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 5.341911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15011E-02 rms(broyden)= 0.15006E-02 rms(prec ) = 0.16507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 20.0829 10.8544 2.9273 2.9273 2.4722 2.4722 2.3128 1.8523 1.6400 1.2286 1.2286 0.9241 0.9241 0.7702 0.7702 0.6785 0.6785 0.6334 0.5230 0.5230 0.5730 0.5730 0.5404 0.0960 0.3938 0.3920 0.3656 0.3501 0.1636 0.1663 0.1712 0.1892 0.1951 0.2135 0.3201 0.3097 0.2937 0.2868 0.2714 0.2686 0.2338 0.2458 0.2458 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99398420 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399915.80432357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56210782 PAW double counting = 61757.64206011 -60136.54826825 entropy T*S EENTRO = 0.00136181 eigenvalues EBANDS = -2587.67118267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82376686 eV energy without entropy = -417.82512867 energy(sigma->0) = -417.82422080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7379 total energy-change (2. order) :-0.7431418E-03 (-0.2134049E-05) number of electron 674.0000007 magnetization 0.0122901 augmentation part 200.1798280 magnetization 0.0124203 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.062984 electrons x Angstroem Tr[quadrupol] -14399.065773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 5.257543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16965E-02 rms(broyden)= 0.16962E-02 rms(prec ) = 0.23925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 13.4006 7.7256 3.0634 2.0308 2.0308 2.4817 2.0290 1.5876 1.5876 1.5662 1.0085 0.6879 0.6879 0.7447 0.7447 0.7003 0.0460 0.5510 0.5510 0.5733 0.5092 0.4209 0.1640 0.1712 0.1661 0.1895 0.2017 0.3679 0.3525 0.3525 0.3319 0.3319 0.2959 0.2921 0.2296 0.2693 0.2705 0.2414 0.2467 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90962972 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399916.51540308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56356264 PAW double counting = 61757.46541818 -60136.36967602 entropy T*S EENTRO = 0.00134439 eigenvalues EBANDS = -2586.87987952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82451000 eV energy without entropy = -417.82585440 energy(sigma->0) = -417.82495813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7270 total energy-change (2. order) :-0.7161326E-03 (-0.1998504E-05) number of electron 674.0000007 magnetization 0.0118793 augmentation part 200.1796818 magnetization 0.0094090 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.060204 electrons x Angstroem Tr[quadrupol] -14399.088717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 4.845804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11150E-02 rms(broyden)= 0.11146E-02 rms(prec ) = 0.13460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 13.6445 7.8832 3.2113 2.0530 2.0530 2.3762 2.3762 1.5698 1.5698 1.5766 1.1156 0.8526 0.6816 0.6816 0.7253 0.7253 0.0509 0.5468 0.5468 0.5720 0.5720 0.5104 0.3754 0.3754 0.1640 0.1712 0.1661 0.1896 0.2026 0.3545 0.3305 0.3305 0.2285 0.2966 0.2953 0.2799 0.2700 0.2700 0.2458 0.2458 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49789988 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399917.27732975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56464268 PAW double counting = 61757.46270947 -60136.36602828 entropy T*S EENTRO = 0.00135311 eigenvalues EBANDS = -2585.70896693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82522613 eV energy without entropy = -417.82657924 energy(sigma->0) = -417.82567717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6214 total energy-change (2. order) :-0.4054543E-03 (-0.8429019E-06) number of electron 674.0000007 magnetization -0.0017352 augmentation part 200.1796650 magnetization -0.0043573 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.058565 electrons x Angstroem Tr[quadrupol] -14399.091229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 4.364426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91681E-03 rms(broyden)= 0.91640E-03 rms(prec ) = 0.98439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 13.9325 7.8003 3.5494 2.0781 2.0781 2.4077 2.4077 1.6407 1.5615 1.5615 1.2548 0.9500 0.6884 0.6884 0.0449 0.7079 0.7079 0.5484 0.5484 0.6036 0.6036 0.5293 0.3808 0.3808 0.1640 0.1712 0.1661 0.1896 0.2023 0.3714 0.3557 0.3382 0.3244 0.2283 0.2952 0.2929 0.2695 0.2695 0.2706 0.2462 0.2458 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01652809 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399917.72528479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56503326 PAW double counting = 61757.45107514 -60136.35434061 entropy T*S EENTRO = 0.00136208 eigenvalues EBANDS = -2584.78049845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82563159 eV energy without entropy = -417.82699367 energy(sigma->0) = -417.82608561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6180 total energy-change (2. order) :-0.2273629E-03 (-0.4108148E-06) number of electron 674.0000007 magnetization -0.0029761 augmentation part 200.1799793 magnetization -0.0029555 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.057140 electrons x Angstroem Tr[quadrupol] -14399.087040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 3.746794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51745E-03 rms(broyden)= 0.51672E-03 rms(prec ) = 0.64552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 13.9372 8.0972 3.8250 2.0965 2.0965 2.4741 2.4741 1.6929 1.5869 1.5869 1.3288 1.0105 0.7008 0.7008 0.0367 0.7139 0.7139 0.6597 0.6597 0.5541 0.5541 0.5853 0.4423 0.3750 0.3750 0.1641 0.1713 0.1661 0.1895 0.2005 0.3547 0.3368 0.3230 0.2282 0.3028 0.2944 0.2425 0.2469 0.2455 0.2760 0.2705 0.2705 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39890049 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.12480818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56498513 PAW double counting = 61757.33815125 -60136.24201546 entropy T*S EENTRO = 0.00135705 eigenvalues EBANDS = -2583.76292291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82585895 eV energy without entropy = -417.82721600 energy(sigma->0) = -417.82631130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) :-0.2073344E-03 (-0.2435651E-06) number of electron 674.0000007 magnetization 0.0043455 augmentation part 200.1799818 magnetization 0.0046543 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.056391 electrons x Angstroem Tr[quadrupol] -14399.092122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 3.529408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36581E-03 rms(broyden)= 0.36486E-03 rms(prec ) = 0.45834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 13.8695 8.6524 3.7743 2.6099 2.6099 2.0757 2.0757 1.6934 1.5776 1.5776 1.4492 0.9981 0.9981 0.6938 0.6938 0.7102 0.6471 0.6471 0.6287 0.5526 0.5526 0.0365 0.4624 0.4383 0.3740 0.3740 0.1642 0.1712 0.1662 0.1895 0.1999 0.3544 0.3361 0.3240 0.2273 0.3013 0.2945 0.2691 0.2691 0.2707 0.2577 0.2428 0.2472 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18151780 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.39689592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56515461 PAW double counting = 61757.27826681 -60136.18175073 entropy T*S EENTRO = 0.00136292 eigenvalues EBANDS = -2583.27421547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82606628 eV energy without entropy = -417.82742920 energy(sigma->0) = -417.82652059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) :-0.1407448E-03 (-0.1507704E-06) number of electron 674.0000007 magnetization 0.0033842 augmentation part 200.1798321 magnetization 0.0021156 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.056297 electrons x Angstroem Tr[quadrupol] -14399.085454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 3.355601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45939E-03 rms(broyden)= 0.45863E-03 rms(prec ) = 0.54755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 11.5657 4.9865 3.6603 2.4931 2.4931 2.0330 1.5642 1.5642 1.5843 1.2266 0.9876 0.9876 0.6465 0.6465 0.7687 0.7482 0.0091 0.6848 0.6093 0.6093 0.5293 0.4616 0.4449 0.3725 0.1632 0.1660 0.1878 0.3473 0.2064 0.3299 0.2290 0.3065 0.3019 0.2900 0.2441 0.2446 0.2500 0.2677 0.2731 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00771051 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.48432927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56539284 PAW double counting = 61757.29973127 -60136.20260819 entropy T*S EENTRO = 0.00135798 eigenvalues EBANDS = -2583.01395585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82620703 eV energy without entropy = -417.82756501 energy(sigma->0) = -417.82665969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4042 total energy-change (2. order) :-0.1178964E-03 (-0.1328257E-06) number of electron 674.0000007 magnetization 0.0049197 augmentation part 200.1797833 magnetization 0.0039157 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.055769 electrons x Angstroem Tr[quadrupol] -14399.093830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 3.324094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59466E-03 rms(broyden)= 0.59408E-03 rms(prec ) = 0.80326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 11.5613 5.4130 3.6958 2.8614 2.3098 1.5567 1.5567 2.0189 1.7168 1.2345 1.0260 1.0260 0.6596 0.6596 0.8055 0.8055 0.0061 0.6719 0.6271 0.6271 0.5348 0.4504 0.4504 0.4036 0.1632 0.1660 0.1878 0.2047 0.3679 0.3452 0.3281 0.2291 0.2437 0.2437 0.2495 0.2671 0.2734 0.2724 0.2896 0.2959 0.3012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97620519 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.65805718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56547338 PAW double counting = 61757.27678342 -60136.17966522 entropy T*S EENTRO = 0.00135807 eigenvalues EBANDS = -2582.80891626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82632493 eV energy without entropy = -417.82768299 energy(sigma->0) = -417.82677762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) :-0.5985704E-04 (-0.1093444E-06) number of electron 674.0000007 magnetization 0.0040705 augmentation part 200.1797516 magnetization 0.0028586 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.055464 electrons x Angstroem Tr[quadrupol] -14399.100490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 3.305943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48435E-03 rms(broyden)= 0.48365E-03 rms(prec ) = 0.62133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 11.5776 5.6341 3.7096 3.0201 2.2852 1.5816 1.5816 1.9843 1.8600 1.2120 1.2120 0.9281 0.9281 0.6560 0.6560 0.8086 0.0115 0.6588 0.6497 0.6497 0.5158 0.5140 0.5140 0.4312 0.3769 0.1632 0.1660 0.3459 0.1879 0.2057 0.2057 0.3281 0.3098 0.2941 0.2923 0.2431 0.2431 0.2466 0.2554 0.2777 0.2669 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95805516 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.79464061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56565581 PAW double counting = 61757.26798505 -60136.17080298 entropy T*S EENTRO = 0.00135507 eigenvalues EBANDS = -2582.65448597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82638478 eV energy without entropy = -417.82773986 energy(sigma->0) = -417.82683647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3341 total energy-change (2. order) :-0.2074122E-04 (-0.7003012E-07) number of electron 674.0000007 magnetization 0.0011458 augmentation part 200.1797654 magnetization 0.0001475 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.055259 electrons x Angstroem Tr[quadrupol] -14399.105662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 3.293730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30025E-03 rms(broyden)= 0.29911E-03 rms(prec ) = 0.34640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 11.7829 5.6992 3.7882 3.2275 2.3369 2.0382 2.0382 1.5802 1.5802 1.3210 1.2329 0.9507 0.9507 0.6465 0.6465 0.7890 0.7173 0.7173 0.6431 0.0146 0.5500 0.5500 0.4599 0.4287 0.4287 0.3580 0.3465 0.1627 0.1659 0.1789 0.1874 0.2044 0.3277 0.3096 0.2945 0.2357 0.2493 0.2446 0.2446 0.2859 0.2706 0.2706 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.94584316 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.88881978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56573823 PAW double counting = 61757.25350730 -60136.15647569 entropy T*S EENTRO = 0.00136091 eigenvalues EBANDS = -2582.54805334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82640552 eV energy without entropy = -417.82776644 energy(sigma->0) = -417.82685916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3368 total energy-change (2. order) :-0.3252120E-05 (-0.5798735E-07) number of electron 674.0000007 magnetization 0.0011458 augmentation part 200.1797654 magnetization 0.0001475 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.055033 electrons x Angstroem Tr[quadrupol] -14399.110453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 3.280227 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93234060 Ewald energy TEWEN = 350049.04986037 -Hartree energ DENC = -399918.96906261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56574461 PAW double counting = 61757.21053673 -60136.11366499 entropy T*S EENTRO = 0.00135951 eigenvalues EBANDS = -2582.45415632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82640878 eV energy without entropy = -417.82776828 energy(sigma->0) = -417.82686194 -------------------------------------------------------------------------------------------------------- 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 -73.9332 2 -73.9295 3 -73.9357 4 -73.9244 5 -73.9348 6 -73.9112 7 -73.9295 8 -73.9344 9 -73.9095 10 -73.9267 11 -73.9255 12 -73.9261 13 -73.9125 14 -73.9214 15 -73.9286 16 -73.9170 17 -74.4413 18 -74.4380 19 -74.4467 20 -74.4325 21 -74.4375 22 -74.4357 23 -74.4375 24 -74.4147 25 -74.4445 26 -74.4495 27 -74.4318 28 -74.4170 29 -74.4564 30 -74.4451 31 -74.4118 32 -74.4503 33 -74.4303 34 -74.4107 35 -74.4481 36 -74.4261 37 -74.4177 38 -74.4265 39 -74.4269 40 -74.4203 41 -74.4296 42 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64730 E6 (eV) : -19.8956 E8 (eV) : -17.7517 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385718.07221384948.42681************ -252.97303 225.41644 157.27754 Hartree395879.65491395264.85677************ -120.51294 162.68153 178.30608 E(xc) -2990.56446 -2991.16075 -3010.33697 -0.53231 0.23074 -0.18307 Local ************************799655.86851 347.74358 -382.92700 -342.19166 n-local 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of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.952E+00 0.457E+00 0.287E+04 0.954E+00 -.439E+00 -.286E+04 -.368E-02 -.154E-01 -.106E+01 -.178E-03 -.103E-02 -.127E-02 -.145E+00 -.109E+01 0.287E+04 0.148E+00 0.109E+01 -.287E+04 -.103E-02 -.518E-02 -.106E+01 -.640E-03 0.338E-03 -.112E-02 -.428E+00 -.243E+00 0.287E+04 0.425E+00 0.253E+00 -.287E+04 0.634E-02 -.737E-02 -.108E+01 -.117E-02 -.853E-03 -.132E-02 -.470E+00 -.132E+01 0.287E+04 0.459E+00 0.132E+01 -.287E+04 0.108E-01 -.215E-02 -.113E+01 -.640E-03 -.599E-03 -.785E-03 -.907E+00 0.332E+00 0.286E+04 0.899E+00 -.353E+00 -.286E+04 0.397E-02 0.193E-01 -.108E+01 0.515E-03 -.162E-05 -.670E-03 -.202E+01 -.966E+00 0.286E+04 0.194E+01 0.929E+00 -.286E+04 0.708E-01 0.354E-01 -.111E+01 -.292E-03 0.128E-04 -.600E-03 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-.161E+01 -.268E-04 -.115E-03 0.104E-02 ----------------------------------------------------------------------------------------------- -.244E+02 0.450E+01 0.226E+02 -.441E-12 -.114E-12 0.637E-11 0.244E+02 -.450E+01 -.225E+02 -.644E-03 -.407E-03 -.141E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06397 6.39220 29.04905 -0.002131 0.002204 -0.081532 9.67894 8.79124 29.04719 0.000798 -0.003214 -0.077784 8.29391 6.39253 29.04815 0.001597 0.001659 -0.086908 6.90707 8.79304 29.04427 -0.000597 0.000887 -0.096396 12.45073 3.99091 0.00229 -0.003062 -0.001666 -0.073728 11.06473 1.59168 29.04841 -0.008990 -0.002414 -0.095067 9.67950 3.99062 29.04647 -0.000909 -0.002814 -0.096098 2.75014 1.59194 0.00366 -0.003751 -0.000670 -0.075974 15.22121 8.79337 29.04432 -0.000278 0.009249 -0.090300 13.83520 6.39174 29.05027 -0.001447 0.006399 -0.076839 12.45025 8.79175 29.04624 0.000497 0.001434 -0.092071 5.52062 6.39238 29.04732 0.002407 0.003847 -0.080895 8.29374 1.58969 29.04757 0.008104 -0.002000 -0.095584 6.90705 3.99022 29.04718 0.004896 -0.000262 -0.075598 5.52066 1.58992 0.00105 0.004559 -0.003276 -0.077795 4.13420 3.99035 0.00202 0.000163 0.000402 -0.088867 12.45073 7.18957 2.28078 -0.001441 -0.009712 0.068995 11.06677 4.79068 2.28152 0.007118 0.004971 0.060763 9.68017 7.19038 2.28292 0.001210 -0.001290 0.082039 13.83979 4.78886 2.29185 0.021618 -0.017087 0.119407 11.06451 9.59048 2.28157 -0.009155 -0.001324 0.067244 4.13724 2.39335 2.29588 -0.012343 0.020867 0.103536 8.29586 9.59249 2.27967 0.009463 0.001895 0.061239 12.45951 2.39414 2.29127 0.036007 0.018848 0.092805 8.29431 4.78979 2.27538 0.006251 0.010334 0.054890 6.90842 7.19216 2.27513 0.007870 0.002041 0.060425 5.52085 4.78966 2.28161 -0.024695 -0.011006 0.097868 15.22221 7.18893 2.27674 0.001520 -0.028999 0.075855 9.68177 2.39025 2.28047 0.010874 -0.010260 0.062290 13.83684 9.59269 2.27968 0.008845 0.007467 0.059215 6.90413 2.39121 2.28110 -0.025757 0.009122 0.070401 16.61030 9.59528 2.27599 0.001904 0.007255 0.055839 5.51229 3.19104 4.55342 -0.014979 -0.004376 -0.007676 4.13792 5.58499 4.55211 0.001241 0.006963 0.005120 2.76583 3.19524 4.58108 0.007508 0.009172 0.024327 12.45046 5.58695 4.54292 0.000688 0.002023 0.018867 6.91077 0.78886 4.53684 0.003245 0.006989 0.011182 11.06906 7.98756 4.53855 0.004776 0.007428 0.010027 4.13593 0.78313 4.54396 0.000473 0.006115 0.018131 13.84157 7.99161 4.53014 0.001595 0.003240 0.014801 9.68197 5.58296 4.53873 0.002420 0.001430 0.003924 8.29915 3.18038 4.52418 -0.001276 0.006309 0.015358 6.91377 5.59421 4.52396 -0.003469 0.000551 0.018151 11.07314 3.18344 4.53648 -0.005214 0.006433 0.018585 8.29362 7.99106 4.53451 -0.000859 0.003364 0.012476 1.36723 0.79198 4.53746 -0.003736 0.002778 0.010746 5.52086 7.99768 4.52168 -0.003202 -0.001116 0.016651 9.68331 0.78865 4.54136 -0.000845 0.004066 0.010710 6.92051 3.98228 6.77948 0.018216 -0.000524 -0.062471 5.52667 1.56333 6.83623 0.000004 0.019689 -0.006567 4.12083 3.98717 6.90412 0.017220 -0.009526 -0.017834 8.29837 1.57805 6.84734 -0.004867 0.020879 -0.003031 5.53462 6.41069 6.80953 -0.000792 -0.014520 0.009971 15.22535 8.78889 6.83921 -0.000700 0.008036 -0.016664 13.82531 6.40395 6.83083 0.002484 -0.000943 -0.002443 12.45363 8.78376 6.84041 -0.000130 0.006332 -0.014570 2.74454 1.56548 6.84796 -0.000826 0.007004 -0.005729 12.43146 3.98575 6.84759 0.001605 0.002185 -0.012346 11.06644 1.58157 6.84497 -0.010582 0.004790 -0.013207 9.68783 3.98217 6.83808 -0.032457 0.010999 0.008933 9.68204 8.77934 6.84300 -0.004560 0.002774 -0.017392 8.30475 6.39009 6.84125 -0.025162 -0.024768 0.023939 6.91164 8.78562 6.83616 -0.002933 -0.001289 -0.017468 11.06408 6.38559 6.84481 -0.005467 0.005632 -0.017675 7.52313 3.45462 9.38868 -0.010523 -0.060414 -0.092774 7.44646 4.99211 9.17337 0.012700 0.054129 -0.057348 5.25617 4.26956 9.35122 -0.013967 -0.042438 -0.049146 3.98154 5.19509 9.28288 -0.016298 -0.081672 0.010403 6.96084 4.23548 9.58296 -0.081174 0.005827 -0.307003 4.27298 4.26348 9.18589 -0.131138 -0.013185 -0.064326 8.63868 4.37283 11.74602 -0.062319 0.183465 0.276287 6.51790 5.63331 12.24514 0.355608 -0.310757 -0.210698 7.20105 4.37490 11.96513 -0.033452 0.154035 0.626405 ----------------------------------------------------------------------------------- total drift: 0.000092 0.000189 -0.001437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4737038232 eV energy without entropy= -455.4750633288 energy(sigma->0) = -455.47415699 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.794 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 7.793 6 0.376 0.214 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 0.214 7.205 7.795 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.794 12 0.375 0.215 7.203 7.793 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.793 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 7.838 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 7.839 25 0.366 0.275 7.198 7.839 26 0.366 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 7.836 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 0.274 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 0.366 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 0.224 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 1.154 0.622 0.350 2.126 66 1.145 0.626 0.345 2.115 67 1.142 0.692 0.339 2.173 68 1.165 0.621 0.347 2.133 69 0.147 0.642 0.000 0.790 70 0.147 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.622 0.000 0.777 73 0.523 0.692 0.110 1.325 -------------------------------------------------- tot 29.43 21.44 462.33 513.20 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): 6309.430 User time (sec): 4881.693 System time (sec): 1427.737 Elapsed time (sec): 6314.195 Maximum memory used (kb): 219084. Average memory used (kb): N/A Minor page faults: 134063 Major page faults: 0 Voluntary context switches: 3845