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 12:24:22 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 0.665 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 0.915 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 2.80 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79 20 2.80 6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.415 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 2.80 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 0.914 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 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.80 11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.80 12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.415 0.415 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 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.415 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 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.748 0.499 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.80 10 2.80 21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.79 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.77 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.80 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 2.81 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 41 2.77 27 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.79 12 2.80 28 0.998 0.748 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 2.79 12 2.79 9 2.79 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 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 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 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 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.999 0.078- 47 2.76 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 46 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.79 33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 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 40 2.78 27 2.78 53 2.78 43 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 2.79 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.832 0.582 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 45 2.76 22 2.76 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77 33 2.77 50 2.79 61 2.80 57 2.81 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 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 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 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.582 0.156- 26 2.76 25 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 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.77 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78 53 2.78 34 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 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 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 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.915 0.165 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 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 0.506 0.363 0.321- 69 0.98 66 1.55 49 2.68 66 0.417 0.523 0.315- 69 0.98 65 1.55 67 2.36 49 2.66 67 0.251 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71 68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69 69 0.413 0.442 0.327- 65 0.98 66 0.98 70 0.161 0.452 0.317- 68 0.98 67 0.99 71 0.557 0.452 0.404- 72 0.299 0.582 0.418- 73 0.429 0.452 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 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664517090 0.665427180 0.999920950 0.414698330 0.915251960 0.999833040 0.414685240 0.665473890 0.999881780 0.164561480 0.915493720 0.999712070 0.914688120 0.415310880 0.000178120 0.914601970 0.165475240 0.999903340 0.664760250 0.415269970 0.999813860 0.164643290 0.165507350 0.000242480 0.914426900 0.915514740 0.999710840 0.914493770 0.665350620 0.999975510 0.664618850 0.915312650 0.999800940 0.164510380 0.665445360 0.999840980 0.664788160 0.165196750 0.999864480 0.414687260 0.415211640 0.999831240 0.414616200 0.165230480 0.000123000 0.164556130 0.415226790 0.000176880 0.748136200 0.748410210 0.078641980 0.748263850 0.498575970 0.078680930 0.498222400 0.748502690 0.078726840 0.998474430 0.498388150 0.079106940 0.498082710 0.998461820 0.078679780 0.248088030 0.248954860 0.079305000 0.248272910 0.998736170 0.078596710 0.998772310 0.249077580 0.079104300 0.498243150 0.498439010 0.078402640 0.248082910 0.748741680 0.078387310 0.248086700 0.498483190 0.078651550 0.998115200 0.748376520 0.078447670 0.748337020 0.248619060 0.078632720 0.747971440 0.998743810 0.078597530 0.497669080 0.248695620 0.078652730 0.998022810 0.999106410 0.078430820 0.330506600 0.332109000 0.156951860 0.081782210 0.581542010 0.156818470 0.082601180 0.332530350 0.158040740 0.831519120 0.581529290 0.156594460 0.581622660 0.081883080 0.156394820 0.581904790 0.831592080 0.156424450 0.331698940 0.081276160 0.156672200 0.831710800 0.832126350 0.156094290 0.582089280 0.581101490 0.156396800 0.582399970 0.330915820 0.155878510 0.331770440 0.582425010 0.155790690 0.832587050 0.331203940 0.156376700 0.331327200 0.832094050 0.156220150 0.081607060 0.082292660 0.156432320 0.080879390 0.832878620 0.155729230 0.831815330 0.081924770 0.156479750 0.415712970 0.414630820 0.233386010 0.416205600 0.162721800 0.235578100 0.162722420 0.415488650 0.237873130 0.665701190 0.164073340 0.235849340 0.164562130 0.667768590 0.234360450 0.914931660 0.915273300 0.235561800 0.912731200 0.666935710 0.235249930 0.665160890 0.914682310 0.235648600 0.165381630 0.163006470 0.236086140 0.913094380 0.414935050 0.236025750 0.915215070 0.164508920 0.235830460 0.665972140 0.414522000 0.235471620 0.415451550 0.914256130 0.235755430 0.415755990 0.665548230 0.235511200 0.165291560 0.914934280 0.235461670 0.664812290 0.664866350 0.235809280 0.506393190 0.362586120 0.320672470 0.416904560 0.522801840 0.314992010 0.251447900 0.449276720 0.321416790 0.089943700 0.550718610 0.319034390 0.413408130 0.441509280 0.326852250 0.161274820 0.452234240 0.317087380 0.557191540 0.451639880 0.404352640 0.299473550 0.582367450 0.418344210 0.428907530 0.451596680 0.412419940 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 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 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) 0.66451709 0.66542718 0.99992095 0.41469833 0.91525196 0.99983304 0.41468524 0.66547389 0.99988178 0.16456148 0.91549372 0.99971207 0.91468812 0.41531088 0.00017812 0.91460197 0.16547524 0.99990334 0.66476025 0.41526997 0.99981386 0.16464329 0.16550735 0.00024248 0.91442690 0.91551474 0.99971084 0.91449377 0.66535062 0.99997551 0.66461885 0.91531265 0.99980094 0.16451038 0.66544536 0.99984098 0.66478816 0.16519675 0.99986448 0.41468726 0.41521164 0.99983124 0.41461620 0.16523048 0.00012300 0.16455613 0.41522679 0.00017688 0.74813620 0.74841021 0.07864198 0.74826385 0.49857597 0.07868093 0.49822240 0.74850269 0.07872684 0.99847443 0.49838815 0.07910694 0.49808271 0.99846182 0.07867978 0.24808803 0.24895486 0.07930500 0.24827291 0.99873617 0.07859671 0.99877231 0.24907758 0.07910430 0.49824315 0.49843901 0.07840264 0.24808291 0.74874168 0.07838731 0.24808670 0.49848319 0.07865155 0.99811520 0.74837652 0.07844767 0.74833702 0.24861906 0.07863272 0.74797144 0.99874381 0.07859753 0.49766908 0.24869562 0.07865273 0.99802281 0.99910641 0.07843082 0.33050660 0.33210900 0.15695186 0.08178221 0.58154201 0.15681847 0.08260118 0.33253035 0.15804074 0.83151912 0.58152929 0.15659446 0.58162266 0.08188308 0.15639482 0.58190479 0.83159208 0.15642445 0.33169894 0.08127616 0.15667220 0.83171080 0.83212635 0.15609429 0.58208928 0.58110149 0.15639680 0.58239997 0.33091582 0.15587851 0.33177044 0.58242501 0.15579069 0.83258705 0.33120394 0.15637670 0.33132720 0.83209405 0.15622015 0.08160706 0.08229266 0.15643232 0.08087939 0.83287862 0.15572923 0.83181533 0.08192477 0.15647975 0.41571297 0.41463082 0.23338601 0.41620560 0.16272180 0.23557810 0.16272242 0.41548865 0.23787313 0.66570119 0.16407334 0.23584934 0.16456213 0.66776859 0.23436045 0.91493166 0.91527330 0.23556180 0.91273120 0.66693571 0.23524993 0.66516089 0.91468231 0.23564860 0.16538163 0.16300647 0.23608614 0.91309438 0.41493505 0.23602575 0.91521507 0.16450892 0.23583046 0.66597214 0.41452200 0.23547162 0.41545155 0.91425613 0.23575543 0.41575599 0.66554823 0.23551120 0.16529156 0.91493428 0.23546167 0.66481229 0.66486635 0.23580928 0.50639319 0.36258612 0.32067247 0.41690456 0.52280184 0.31499201 0.25144790 0.44927672 0.32141679 0.08994370 0.55071861 0.31903439 0.41340813 0.44150928 0.32685225 0.16127482 0.45223424 0.31708738 0.55719154 0.45163988 0.40435264 0.29947355 0.58236745 0.41834421 0.42890753 0.45159668 0.41241994 position of ions in cartesian coordinates (Angst): 11.05619653 6.38912362 29.05011389 9.67137211 8.78782546 29.04755989 8.28659479 6.38957210 29.04897590 6.89947011 8.79014673 29.04404542 12.44331051 3.98762274 0.00517482 11.05740405 1.58881662 29.04960227 9.67215849 3.98722994 29.04700266 2.74286534 1.58912493 0.00704463 15.21326938 8.79034855 29.04400968 13.82723852 6.38838852 29.05169899 12.44255230 8.78840817 29.04662731 5.51277304 6.38929817 29.04779057 8.28619958 1.58614269 29.04847330 6.89930097 3.98666988 29.04750760 5.51275512 1.58646655 0.00357345 4.12620618 3.98681534 0.00513879 12.44328549 7.18588824 2.28473908 11.05975716 4.78709557 2.28587068 9.67302889 7.18677619 2.28720447 13.83277561 4.78529221 2.29824729 11.05711605 9.58676800 2.28583727 4.13059589 2.39034927 2.30400141 8.28902069 9.58940218 2.28342388 12.45403755 2.39152757 2.29817059 8.28704349 4.78578054 2.27778568 6.90108227 7.18907086 2.27734031 5.51382891 4.78620474 2.28501712 15.21459084 7.18556476 2.27909391 9.67494481 2.38712508 2.28447006 13.82917055 9.58947554 2.28344770 6.89623889 2.38786017 2.28505140 16.60347508 9.59295705 2.27860438 5.50532311 3.18875682 4.55982986 4.13046010 5.58369706 4.55595456 2.75915630 3.19280242 4.59146445 12.44264756 5.58357493 4.54944653 6.90230687 0.78620341 4.54364651 11.06140903 7.98456203 4.54450733 4.12806321 0.78037605 4.55170507 13.83394492 7.98969185 4.53491539 9.67487244 5.57946739 4.54370403 8.29142532 3.17730045 4.52864646 6.90694942 5.59217522 4.52609507 11.06682158 3.18006685 4.54312008 8.28606305 7.98938172 4.53857192 1.36095452 0.79013601 4.54473597 5.51372251 7.99691479 4.52430951 9.67639903 0.78660370 4.54611393 6.90745316 3.98109311 6.78042616 5.51646990 1.56237937 6.84411166 4.10732763 3.98932960 6.91078781 8.29009469 1.57535623 6.85199184 5.52622550 6.41160475 6.80873599 15.21752719 8.78803035 6.84363811 13.81648395 6.40360782 6.83457753 12.44506758 8.78235594 6.84615986 2.73718774 1.56511264 6.85887145 12.42355748 3.98401419 6.85711697 11.05884468 1.57953846 6.85144333 9.68144826 3.98004827 6.84101816 9.67420265 8.77826396 6.84926353 8.29887819 6.39028588 6.84216806 6.90446321 8.78477524 6.84072909 11.05636045 6.38373879 6.85082800 7.62430849 3.48138401 9.31630823 7.52030482 5.01970115 9.15127717 5.27832061 4.31374700 9.33793252 4.05007775 5.28774505 9.26871806 7.03089903 4.23916764 9.49584573 4.29497557 4.34214374 9.21215272 8.68116975 4.33643697 11.74741888 6.54855795 5.59162255 12.15390771 7.25865832 4.33602218 11.98179339 -------------------------------------------------------------------------------------------------------- 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 4706 (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) : 0.4216746E+04 (-0.2538354E+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 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.470596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137153 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400615.51778198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56123857 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00091646 eigenvalues EBANDS = 2459.69529927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.74552069 eV energy without entropy = 4216.74643715 energy(sigma->0) = 4216.74582617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4322270E+04 (-0.3928220E+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 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.470596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137153 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400615.51778198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56123857 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00187317 eigenvalues EBANDS = -1862.57400728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.52474258 eV energy without entropy = -105.52286941 energy(sigma->0) = -105.52411819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3217427E+03 (-0.3008160E+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 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.470596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137153 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400615.51778198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56123857 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01375678 eigenvalues EBANDS = -2184.33229474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.26740009 eV energy without entropy = -427.28115686 energy(sigma->0) = -427.27198568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8459934E+01 (-0.8360910E+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 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.470596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137153 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400615.51778198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56123857 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387907 eigenvalues EBANDS = -2192.79235084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72733390 eV energy without entropy = -435.74121297 energy(sigma->0) = -435.73196026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2849780E+00 (-0.2842385E+00) number of electron 674.0000008 magnetization 69.8761721 augmentation part 188.3588968 magnetization 53.6292525 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.470596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99829E+01 rms(broyden)= 0.99825E+01 rms(prec ) = 0.10058E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137153 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400615.51778198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56123857 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388605 eigenvalues EBANDS = -2193.07733585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.01231193 eV energy without entropy = -436.02619798 energy(sigma->0) = -436.01694061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4649811E+02 (-0.1085826E+02) number of electron 674.0000008 magnetization 67.0988326 augmentation part 199.4804174 magnetization 51.0279557 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.867142 electrons x Angstroem Tr[quadrupol] -14389.727890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021998 eV added-field ion interaction 43.841143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72503E+01 rms(broyden)= 0.72496E+01 rms(prec ) = 0.77807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.47135488 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -399756.75083577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19356274 PAW double counting = 52101.68566925 -50393.63265859 entropy T*S EENTRO = 0.01289474 eigenvalues EBANDS = -2964.00857768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.51420437 eV energy without entropy = -389.52709911 energy(sigma->0) = -389.51850262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4235501E+03 (-0.4459468E+02) number of electron 674.0000008 magnetization 65.5428552 augmentation part 181.1352948 magnetization 46.9620221 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.634734 electrons x Angstroem Tr[quadrupol] -14389.943186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.287805 eV added-field ion interaction -474.009000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15059E+02 rms(broyden)= 0.15058E+02 rms(prec ) = 0.20286E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6037 1.0619 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 878.35540425 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400619.14579959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48968509 PAW double counting = 56004.57102420 -54329.27090206 entropy T*S EENTRO = -0.00161043 eigenvalues EBANDS = -1966.57644632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -813.06425880 eV energy without entropy = -813.06264837 energy(sigma->0) = -813.06372199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3168600E+03 (-0.1161848E+02) number of electron 674.0000008 magnetization 62.7063702 augmentation part 195.8430331 magnetization 50.5657424 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.426791 electrons x Angstroem Tr[quadrupol] -14404.926424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172293 eV added-field ion interaction 129.934816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91179E+01 rms(broyden)= 0.91176E+01 rms(prec ) = 0.10274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 1.3964 0.3280 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1483.41473250 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400323.98341452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34765924 PAW double counting = 57948.54541114 -56297.72940212 entropy T*S EENTRO = -0.01263571 eigenvalues EBANDS = -2525.30096289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.20422631 eV energy without entropy = -496.19159060 energy(sigma->0) = -496.20001441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.8006745E+02 (-0.6702133E+01) number of electron 674.0000008 magnetization 60.1283704 augmentation part 200.3368957 magnetization 49.5601364 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.240942 electrons x Angstroem Tr[quadrupol] -14379.857372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -13.619368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57106E+01 rms(broyden)= 0.57103E+01 rms(prec ) = 0.76119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.6966 0.6504 0.3736 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.03114314 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -399697.79258080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72490028 PAW double counting = 60699.77779718 -59078.70747346 entropy T*S EENTRO = -0.02372167 eigenvalues EBANDS = -2902.66122302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13677230 eV energy without entropy = -416.11305063 energy(sigma->0) = -416.12886507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.2552463E+02 (-0.4093870E+01) number of electron 674.0000008 magnetization 58.4005645 augmentation part 199.9700123 magnetization 43.6208853 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.398881 electrons x Angstroem Tr[quadrupol] -14408.466406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168353 eV added-field ion interaction -106.968363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42093E+01 rms(broyden)= 0.42090E+01 rms(prec ) = 0.60120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 1.8239 0.5719 0.5719 0.3583 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.51549403 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400370.42926328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20287442 PAW double counting = 61216.21594393 -59588.29669286 entropy T*S EENTRO = -0.01567153 eigenvalues EBANDS = -2120.31920901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.61213826 eV energy without entropy = -390.59646672 energy(sigma->0) = -390.60691441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.4445514E+01 (-0.2312657E+01) number of electron 674.0000008 magnetization 56.7605477 augmentation part 199.4362299 magnetization 40.4523524 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.869189 electrons x Angstroem Tr[quadrupol] -14421.955129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022102 eV added-field ion interaction -41.351277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43943E+01 rms(broyden)= 0.43940E+01 rms(prec ) = 0.55128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 2.0975 0.6879 0.4323 0.4323 0.1246 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.27883044 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400597.67448646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.12965105 PAW double counting = 61701.72411700 -60075.51302589 entropy T*S EENTRO = -0.01252664 eigenvalues EBANDS = -1953.61357029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16662474 eV energy without entropy = -386.15409810 energy(sigma->0) = -386.16244920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) : 0.1056440E+02 (-0.7556088E+00) number of electron 674.0000008 magnetization 55.7210089 augmentation part 200.5017871 magnetization 39.4729115 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073016 electrons x Angstroem Tr[quadrupol] -14413.597088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -3.909427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28674E+01 rms(broyden)= 0.28665E+01 rms(prec ) = 0.36329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 2.0601 0.5680 0.5680 0.4469 0.4469 0.1241 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74262654 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400395.74449042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48431111 PAW double counting = 62405.55489685 -60788.00366789 entropy T*S EENTRO = 0.01096187 eigenvalues EBANDS = -2172.16125090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60222678 eV energy without entropy = -375.61318865 energy(sigma->0) = -375.60588074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.6917624E+00 (-0.3318456E+00) number of electron 674.0000008 magnetization 55.0483045 augmentation part 200.8685440 magnetization 39.0064971 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.242225 electrons x Angstroem Tr[quadrupol] -14407.947945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001716 eV added-field ion interaction 10.078342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22645E+01 rms(broyden)= 0.22645E+01 rms(prec ) = 0.28871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6073 2.0742 0.5490 0.5490 0.5512 0.1242 0.3858 0.3858 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72883555 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400260.61906877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00818441 PAW double counting = 62281.39328113 -60663.23367731 entropy T*S EENTRO = -0.00280415 eigenvalues EBANDS = -2319.69960134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.91046443 eV energy without entropy = -374.90766028 energy(sigma->0) = -374.90952972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.7924450E+00 (-0.1380049E+00) number of electron 674.0000008 magnetization 53.4926361 augmentation part 200.9262933 magnetization 37.7853605 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.310318 electrons x Angstroem Tr[quadrupol] -14403.920574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002817 eV added-field ion interaction 11.059741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14742E+01 rms(broyden)= 0.14742E+01 rms(prec ) = 0.17149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 2.1170 0.7902 0.7902 0.5615 0.4390 0.4390 0.1242 0.2580 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70913322 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400187.12205220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28865335 PAW double counting = 62291.47120519 -60673.46807587 entropy T*S EENTRO = -0.01631016 eigenvalues EBANDS = -2391.49495903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.11801944 eV energy without entropy = -374.10170928 energy(sigma->0) = -374.11258272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.4196018E+01 (-0.1334798E+00) number of electron 674.0000008 magnetization 51.4071513 augmentation part 201.1140468 magnetization 35.6468144 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.494229 electrons x Angstroem Tr[quadrupol] -14397.305792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007146 eV added-field ion interaction 17.614354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12966E+01 rms(broyden)= 0.12964E+01 rms(prec ) = 0.14666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6403 2.0791 0.9600 0.9600 0.5461 0.5461 0.3702 0.3702 0.1242 0.2392 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.25941814 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400059.92866748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64247703 PAW double counting = 62379.37465216 -60762.30090389 entropy T*S EENTRO = -0.01044243 eigenvalues EBANDS = -2524.86495720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31403763 eV energy without entropy = -378.30359519 energy(sigma->0) = -378.31055681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.5394090E+01 (-0.1397693E+00) number of electron 674.0000008 magnetization 48.4455249 augmentation part 200.9667050 magnetization 33.2463637 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.706097 electrons x Angstroem Tr[quadrupol] -14395.883844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014586 eV added-field ion interaction 44.125883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12888E+01 rms(broyden)= 0.12888E+01 rms(prec ) = 0.15223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6656 1.8272 1.2327 1.2327 0.6639 0.6639 0.3964 0.3964 0.1242 0.3300 0.2637 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.76350669 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400032.25310366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43359302 PAW double counting = 62347.66204058 -60728.87823649 entropy T*S EENTRO = -0.01243848 eigenvalues EBANDS = -2582.93787520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70812749 eV energy without entropy = -383.69568900 energy(sigma->0) = -383.70398133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.5723928E+01 (-0.2254568E+00) number of electron 674.0000008 magnetization 46.4854541 augmentation part 200.5254092 magnetization 31.8540716 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.828523 electrons x Angstroem Tr[quadrupol] -14396.516424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020082 eV added-field ion interaction 59.192598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93625E+00 rms(broyden)= 0.93621E+00 rms(prec ) = 0.10000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 1.8426 1.8426 0.9315 0.6706 0.6706 0.5998 0.3697 0.3697 0.1242 0.2623 0.2253 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.82472510 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400053.61718774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.79682014 PAW double counting = 62245.67420324 -60623.74650509 entropy T*S EENTRO = -0.00617779 eigenvalues EBANDS = -2581.87231940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.43205549 eV energy without entropy = -389.42587770 energy(sigma->0) = -389.42999623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.2592163E+01 (-0.6101522E-01) number of electron 674.0000008 magnetization 44.5508990 augmentation part 200.4460054 magnetization 30.2896320 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.935290 electrons x Angstroem Tr[quadrupol] -14396.252297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025592 eV added-field ion interaction 72.401553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64081E+00 rms(broyden)= 0.64079E+00 rms(prec ) = 0.66230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 1.9379 1.9379 0.8739 0.6585 0.6585 0.7053 0.4041 0.4041 0.4125 0.1242 0.2507 0.2426 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.02817141 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400044.40208930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.88982559 PAW double counting = 62242.79396256 -60620.42810278 entropy T*S EENTRO = -0.01187722 eigenvalues EBANDS = -2605.40849526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.02421895 eV energy without entropy = -392.01234174 energy(sigma->0) = -392.02025988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.2596048E+01 (-0.4455470E-01) number of electron 674.0000008 magnetization 41.6018258 augmentation part 200.4739883 magnetization 27.9849976 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.021914 electrons x Angstroem Tr[quadrupol] -14394.838633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030551 eV added-field ion interaction 73.009194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64410E+00 rms(broyden)= 0.64409E+00 rms(prec ) = 0.69818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.1296 2.1296 0.8562 0.8562 0.6926 0.6926 0.6836 0.3965 0.3965 0.1242 0.3090 0.2565 0.2332 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.63085264 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400019.24131795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.95440863 PAW double counting = 62259.15865678 -60637.24708107 entropy T*S EENTRO = -0.01516605 eigenvalues EBANDS = -2631.37500566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.62026662 eV energy without entropy = -394.60510057 energy(sigma->0) = -394.61521127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.3157035E+01 (-0.8629231E-01) number of electron 674.0000008 magnetization 38.4454217 augmentation part 200.4995852 magnetization 25.8837631 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.071366 electrons x Angstroem Tr[quadrupol] -14393.825913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033580 eV added-field ion interaction 73.345639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69598E+00 rms(broyden)= 0.69597E+00 rms(prec ) = 0.78425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 2.3087 2.3087 1.0469 1.0469 0.6742 0.6742 0.6421 0.3869 0.3869 0.3812 0.1242 0.2891 0.2522 0.2257 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.96426876 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400000.16844112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.79253085 PAW double counting = 62227.93349714 -60606.12106069 entropy T*S EENTRO = -0.01569824 eigenvalues EBANDS = -2651.67678433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.77730157 eV energy without entropy = -397.76160333 energy(sigma->0) = -397.77206883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.2809063E+01 (-0.9121174E-01) number of electron 674.0000008 magnetization 34.3251460 augmentation part 200.4377416 magnetization 22.9318589 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.077030 electrons x Angstroem Tr[quadrupol] -14393.492204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033936 eV added-field ion interaction 64.093069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65323E+00 rms(broyden)= 0.65322E+00 rms(prec ) = 0.73017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7738 2.6539 2.5628 1.2512 1.2512 0.6581 0.6581 0.6166 0.6166 0.3868 0.3868 0.1242 0.3354 0.2522 0.2352 0.1868 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.71134307 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400000.65188242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85422074 PAW double counting = 62171.51928493 -60549.46374881 entropy T*S EENTRO = -0.01626257 eigenvalues EBANDS = -2643.05370580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.58636481 eV energy without entropy = -400.57010224 energy(sigma->0) = -400.58094395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12289 total energy-change (2. order) :-0.3527500E+01 (-0.1272799E+00) number of electron 674.0000008 magnetization 28.8650695 augmentation part 200.3030937 magnetization 18.9544870 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.984245 electrons x Angstroem Tr[quadrupol] -14394.192712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028341 eV added-field ion interaction 55.634856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55718E+00 rms(broyden)= 0.55717E+00 rms(prec ) = 0.62010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 4.0790 2.3839 1.3734 1.3734 0.6647 0.6647 0.6747 0.6747 0.4498 0.3893 0.3893 0.1242 0.2985 0.2555 0.2336 0.1868 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.25872501 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400018.65710913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.25461869 PAW double counting = 62074.16712630 -60451.53569317 entropy T*S EENTRO = -0.01646495 eigenvalues EBANDS = -2618.09945409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11386529 eV energy without entropy = -404.09740034 energy(sigma->0) = -404.10837697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12874 total energy-change (2. order) :-0.4153887E+01 (-0.1712804E+00) number of electron 674.0000008 magnetization 25.7904097 augmentation part 200.1060469 magnetization 18.1454255 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.755694 electrons x Angstroem Tr[quadrupol] -14395.570839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016707 eV added-field ion interaction 38.206545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63856E+00 rms(broyden)= 0.63854E+00 rms(prec ) = 0.75145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 4.5813 2.4674 1.4154 1.4154 0.6713 0.6713 0.6745 0.6745 0.5213 0.3891 0.3891 0.1242 0.2963 0.2664 0.2329 0.2329 0.1868 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.84204800 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400050.94892225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14784587 PAW double counting = 61950.38014725 -60327.14092172 entropy T*S EENTRO = -0.02517611 eigenvalues EBANDS = -2570.03715932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26775223 eV energy without entropy = -408.24257612 energy(sigma->0) = -408.25936020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11661 total energy-change (2. order) :-0.1546574E+01 (-0.5257194E-01) number of electron 674.0000008 magnetization 25.2870428 augmentation part 200.0037879 magnetization 19.1279033 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.643835 electrons x Angstroem Tr[quadrupol] -14398.172513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012127 eV added-field ion interaction 55.602654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60571E+00 rms(broyden)= 0.60570E+00 rms(prec ) = 0.70098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8183 4.5381 2.4232 1.4005 1.4005 0.6696 0.6696 0.6845 0.6845 0.5323 0.3889 0.3889 0.1242 0.3047 0.2690 0.2455 0.2338 0.1868 0.1954 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.24273651 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400079.99333180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96638787 PAW double counting = 61876.45741169 -60252.90041193 entropy T*S EENTRO = -0.02413613 eigenvalues EBANDS = -2559.07736839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81432612 eV energy without entropy = -409.79018999 energy(sigma->0) = -409.80628074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.2244404E+00 (-0.3495490E-02) number of electron 674.0000008 magnetization 25.6581313 augmentation part 199.9917487 magnetization 19.7365976 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.646418 electrons x Angstroem Tr[quadrupol] -14399.131778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012224 eV added-field ion interaction 67.397767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57303E+00 rms(broyden)= 0.57303E+00 rms(prec ) = 0.65241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 4.5509 2.3972 1.3896 1.3896 0.7111 0.6706 0.6706 0.6929 0.6929 0.5650 0.3886 0.3886 0.1242 0.3053 0.2863 0.2493 0.2338 0.1868 0.1953 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.03775240 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400085.71343013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76316398 PAW double counting = 61864.11598878 -60240.51940260 entropy T*S EENTRO = -0.02497610 eigenvalues EBANDS = -2565.21224889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03876651 eV energy without entropy = -410.01379041 energy(sigma->0) = -410.03044114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1043893E+00 (-0.7830977E-03) number of electron 674.0000008 magnetization 27.3938424 augmentation part 199.9966554 magnetization 21.2654878 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.688828 electrons x Angstroem Tr[quadrupol] -14399.242988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013881 eV added-field ion interaction 77.985211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55208E+00 rms(broyden)= 0.55208E+00 rms(prec ) = 0.61998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 4.5531 2.3589 1.8240 1.3661 1.3661 0.6723 0.6723 0.7209 0.7209 0.5902 0.3895 0.3895 0.1242 0.3061 0.3061 0.2656 0.2656 0.2347 0.2069 0.1868 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.62353956 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400082.29373627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82859268 PAW double counting = 61872.02957203 -60248.44177910 entropy T*S EENTRO = -0.02618787 eigenvalues EBANDS = -2579.16876427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93437719 eV energy without entropy = -409.90818932 energy(sigma->0) = -409.92564790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) : 0.5925353E+00 (-0.6787005E-02) number of electron 674.0000008 magnetization 30.4681506 augmentation part 200.0242330 magnetization 23.3444770 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.724711 electrons x Angstroem Tr[quadrupol] -14397.200025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015365 eV added-field ion interaction 56.100438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55072E+00 rms(broyden)= 0.55072E+00 rms(prec ) = 0.63182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 4.8676 3.7366 2.3181 1.3577 1.3577 0.6741 0.6741 0.7875 0.7875 0.6325 0.6325 0.3888 0.3888 0.3925 0.1242 0.3026 0.2607 0.2472 0.2347 0.1868 0.1968 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.73728227 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400066.17796103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38916540 PAW double counting = 61900.94738696 -60277.35081245 entropy T*S EENTRO = -0.02480339 eigenvalues EBANDS = -2573.37648571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34184190 eV energy without entropy = -409.31703850 energy(sigma->0) = -409.33357410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13704 total energy-change (2. order) : 0.4565593E-01 (-0.1175300E-01) number of electron 674.0000008 magnetization 35.0723847 augmentation part 200.0544075 magnetization 26.3176878 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.796816 electrons x Angstroem Tr[quadrupol] -14395.132521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018575 eV added-field ion interaction 47.417774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60150E+00 rms(broyden)= 0.60149E+00 rms(prec ) = 0.69813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 6.2736 5.0875 2.4038 1.3764 1.3764 0.8917 0.8917 0.6691 0.6691 0.6343 0.6343 0.4954 0.3880 0.3880 0.1242 0.3257 0.3146 0.2547 0.2436 0.2345 0.1869 0.1966 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.05140922 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400043.96861010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72662025 PAW double counting = 61927.01004060 -60303.52727443 entropy T*S EENTRO = -0.01581071 eigenvalues EBANDS = -2587.08694686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29618597 eV energy without entropy = -409.28037526 energy(sigma->0) = -409.29091573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14427 total energy-change (2. order) : 0.8147960E+00 (-0.1731306E-01) number of electron 674.0000008 magnetization 31.9328181 augmentation part 200.0590186 magnetization 21.7671501 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.935941 electrons x Angstroem Tr[quadrupol] -14393.216282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025627 eV added-field ion interaction 47.319482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65563E+00 rms(broyden)= 0.65562E+00 rms(prec ) = 0.69515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 5.6589 3.9001 2.3510 1.3967 1.3967 0.8702 0.8702 0.6703 0.6703 0.4463 0.6296 0.6296 0.5180 0.3881 0.3881 0.1242 0.3395 0.3090 0.2552 0.2443 0.2345 0.1869 0.1966 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.94606479 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400017.37612554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90108712 PAW double counting = 61952.10767947 -60328.54899526 entropy T*S EENTRO = -0.00686232 eigenvalues EBANDS = -2614.01862429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48138997 eV energy without entropy = -408.47452766 energy(sigma->0) = -408.47910254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.1339701E+01 (-0.8002205E-02) number of electron 674.0000008 magnetization 21.9588454 augmentation part 200.0428570 magnetization 12.5843667 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.882794 electrons x Angstroem Tr[quadrupol] -14396.064612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022799 eV added-field ion interaction 76.239558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58591E+00 rms(broyden)= 0.58591E+00 rms(prec ) = 0.62763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 8.6731 2.3082 1.8176 1.8176 1.4916 1.4916 0.9198 0.9198 0.6690 0.6690 0.6690 0.5880 0.5880 0.3879 0.3879 0.3585 0.1242 0.3071 0.2569 0.2424 0.2372 0.2270 0.1868 0.1966 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.86896814 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400041.79669050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45790821 PAW double counting = 61922.02863331 -60298.47842126 entropy T*S EENTRO = -0.00803191 eigenvalues EBANDS = -2618.40784335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82109131 eV energy without entropy = -409.81305940 energy(sigma->0) = -409.81841401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16467 total energy-change (2. order) :-0.2874185E+01 (-0.1302802E+00) number of electron 674.0000008 magnetization 14.9212213 augmentation part 199.9411696 magnetization 9.7133031 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.378667 electrons x Angstroem Tr[quadrupol] -14401.421928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004195 eV added-field ion interaction 37.221542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62730E+00 rms(broyden)= 0.62728E+00 rms(prec ) = 0.66594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 11.0575 2.2800 2.1010 2.1010 1.5388 1.5388 0.9778 0.9778 0.6687 0.6687 0.6256 0.6256 0.5257 0.3883 0.3883 0.4317 0.3554 0.1242 0.3046 0.2556 0.2452 0.2345 0.1715 0.1869 0.1972 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.86955725 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400136.66182992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72860915 PAW double counting = 61808.79353982 -60185.30194811 entropy T*S EENTRO = -0.02701573 eigenvalues EBANDS = -2484.61057499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69527648 eV energy without entropy = -412.66826075 energy(sigma->0) = -412.68627124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15684 total energy-change (2. order) :-0.1474638E+01 (-0.5080530E-01) number of electron 674.0000008 magnetization 5.7182431 augmentation part 199.8659232 magnetization 3.1448338 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.151237 electrons x Angstroem Tr[quadrupol] -14405.568619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000669 eV added-field ion interaction -8.999994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56986E+00 rms(broyden)= 0.56985E+00 rms(prec ) = 0.59401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 14.1644 2.1519 2.1519 2.1905 1.6188 1.6188 0.9978 0.9978 0.6690 0.6690 0.6392 0.6392 0.5565 0.5565 0.3884 0.3884 0.3726 0.1242 0.3025 0.3025 0.2553 0.2428 0.2347 0.1966 0.1714 0.1870 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65154701 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400215.02297573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39248125 PAW double counting = 61747.69971479 -60124.25320546 entropy T*S EENTRO = -0.00423670 eigenvalues EBANDS = -2360.14762560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16991439 eV energy without entropy = -414.16567769 energy(sigma->0) = -414.16850215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15504 total energy-change (2. order) :-0.1324640E+01 (-0.4401640E-01) number of electron 674.0000008 magnetization 4.5947158 augmentation part 199.8389147 magnetization 3.6183469 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.579814 electrons x Angstroem Tr[quadrupol] -14411.266873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009835 eV added-field ion interaction -44.883893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34782E+00 rms(broyden)= 0.34779E+00 rms(prec ) = 0.36670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 14.4660 2.1374 2.1374 2.1715 1.6264 1.6264 0.9891 0.9891 0.6691 0.6691 0.6565 0.6565 0.5335 0.5335 0.3885 0.3885 0.3739 0.1242 0.3016 0.3016 0.2554 0.2396 0.2353 0.1963 0.1874 0.1861 0.1709 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.75848190 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400305.12738472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15847981 PAW double counting = 61705.23801080 -60082.12968543 entropy T*S EENTRO = 0.00953077 eigenvalues EBANDS = -2233.91637374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49455456 eV energy without entropy = -415.50408533 energy(sigma->0) = -415.49773149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.3238131E+00 (-0.1589881E-02) number of electron 674.0000008 magnetization 4.8370880 augmentation part 199.8466362 magnetization 4.0765912 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.611812 electrons x Angstroem Tr[quadrupol] -14411.755994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010951 eV added-field ion interaction -51.011702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31414E+00 rms(broyden)= 0.31414E+00 rms(prec ) = 0.33721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 14.5233 2.1622 2.1622 2.1510 1.6320 1.6320 0.9724 0.9724 0.6692 0.6692 0.6608 0.6608 0.5027 0.5027 0.3890 0.3890 0.3779 0.3779 0.3636 0.1242 0.3042 0.2791 0.2548 0.2423 0.2346 0.1966 0.1714 0.1869 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.62955660 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400312.68074996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81577118 PAW double counting = 61708.68551045 -60085.72473490 entropy T*S EENTRO = 0.00701611 eigenvalues EBANDS = -2220.06512317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81836763 eV energy without entropy = -415.82538375 energy(sigma->0) = -415.82070634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.6742213E-01 (-0.5768211E-03) number of electron 674.0000008 magnetization 5.1963180 augmentation part 199.8629623 magnetization 4.4339924 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.587219 electrons x Angstroem Tr[quadrupol] -14411.453728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010088 eV added-field ion interaction -50.713197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30277E+00 rms(broyden)= 0.30277E+00 rms(prec ) = 0.32819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 16.3160 2.2831 2.2831 1.8542 1.8542 1.7827 1.0612 1.0612 0.9320 0.9320 0.6684 0.6684 0.6091 0.6091 0.5621 0.5621 0.3883 0.3883 0.3657 0.1242 0.3031 0.3031 0.2552 0.2442 0.2345 0.1967 0.1869 0.1869 0.1716 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.92892431 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400305.93740630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71303255 PAW double counting = 61719.81885631 -60096.97713670 entropy T*S EENTRO = 0.00763867 eigenvalues EBANDS = -2226.95408466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88578976 eV energy without entropy = -415.89342843 energy(sigma->0) = -415.88833599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14002 total energy-change (2. order) :-0.5079266E+00 (-0.5889538E-02) number of electron 674.0000008 magnetization 3.9449837 augmentation part 199.9596732 magnetization 3.1545451 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.545452 electrons x Angstroem Tr[quadrupol] -14410.800678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008704 eV added-field ion interaction -48.733534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24710E+00 rms(broyden)= 0.24710E+00 rms(prec ) = 0.26911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 17.9298 2.1564 2.1564 2.1221 2.1221 1.4721 1.1839 1.1839 0.9729 0.9729 0.6685 0.6685 0.6098 0.6098 0.5732 0.5732 0.3882 0.3882 0.3870 0.3582 0.1242 0.3030 0.2897 0.2553 0.2442 0.2345 0.1967 0.1867 0.1867 0.1715 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.90997208 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400276.80288404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97107642 PAW double counting = 61774.43729453 -60152.32421980 entropy T*S EENTRO = 0.00647773 eigenvalues EBANDS = -2257.10581933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39371636 eV energy without entropy = -416.40019409 energy(sigma->0) = -416.39587560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12447 total energy-change (2. order) :-0.1611171E+00 (-0.2602291E-02) number of electron 674.0000008 magnetization 2.9013534 augmentation part 200.0039271 magnetization 2.3381897 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.575847 electrons x Angstroem Tr[quadrupol] -14411.171732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009701 eV added-field ion interaction -51.449243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18688E+00 rms(broyden)= 0.18687E+00 rms(prec ) = 0.20879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 19.6874 2.3571 2.3571 1.9303 1.9303 1.4258 1.4258 1.4213 0.9596 0.9596 0.6690 0.6690 0.6359 0.6359 0.5769 0.5769 0.5753 0.3882 0.3882 0.3700 0.1242 0.3075 0.3075 0.2794 0.2550 0.2438 0.2345 0.1967 0.1867 0.1867 0.1715 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.19326589 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400271.17172951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64681947 PAW double counting = 61792.37441890 -60170.65873078 entropy T*S EENTRO = 0.00565989 eigenvalues EBANDS = -2259.45892337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55483348 eV energy without entropy = -416.56049336 energy(sigma->0) = -416.55672011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.2305656E+00 (-0.1616890E-02) number of electron 674.0000008 magnetization 2.2352609 augmentation part 200.0448640 magnetization 1.8601623 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.578458 electrons x Angstroem Tr[quadrupol] -14411.306335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009789 eV added-field ion interaction -49.956628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16454E+00 rms(broyden)= 0.16454E+00 rms(prec ) = 0.19316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 20.8379 2.5127 2.5127 1.8695 1.8695 1.4776 1.4776 1.5176 0.9680 0.9680 0.6694 0.6694 0.6912 0.6912 0.6024 0.5760 0.5760 0.3883 0.3883 0.3965 0.1242 0.3520 0.3052 0.3052 0.2557 0.2346 0.2463 0.2426 0.1967 0.1868 0.1868 0.1715 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.68579277 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400259.53021288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28342514 PAW double counting = 61795.40291272 -60173.87877460 entropy T*S EENTRO = 0.00373232 eigenvalues EBANDS = -2272.26666062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78539911 eV energy without entropy = -416.78913142 energy(sigma->0) = -416.78664321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.1036744E+00 (-0.9442482E-03) number of electron 674.0000008 magnetization 2.0998040 augmentation part 200.0756890 magnetization 1.8691015 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.553144 electrons x Angstroem Tr[quadrupol] -14411.063252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008951 eV added-field ion interaction -46.120081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15327E+00 rms(broyden)= 0.15327E+00 rms(prec ) = 0.18801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 21.1269 2.5497 2.5497 1.8603 1.8603 1.6160 1.4870 1.4870 0.9743 0.9743 0.6697 0.6697 0.7354 0.7354 0.5923 0.5923 0.5237 0.5237 0.3883 0.3883 0.1242 0.3604 0.3402 0.3053 0.2816 0.2552 0.2444 0.2344 0.2303 0.1967 0.1868 0.1868 0.1715 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.52317732 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400242.40796641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06994782 PAW double counting = 61792.08593750 -60170.62227480 entropy T*S EENTRO = 0.00334030 eigenvalues EBANDS = -2293.05562125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88907347 eV energy without entropy = -416.89241377 energy(sigma->0) = -416.89018690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.4525839E-01 (-0.4805534E-03) number of electron 674.0000008 magnetization 1.9790557 augmentation part 200.0922877 magnetization 1.7708447 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.517176 electrons x Angstroem Tr[quadrupol] -14410.625333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007825 eV added-field ion interaction -41.578033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14477E+00 rms(broyden)= 0.14477E+00 rms(prec ) = 0.17710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 21.3560 2.6320 2.6320 1.8562 1.8562 1.7618 1.4639 1.4639 1.0067 1.0067 0.8330 0.8330 0.6689 0.6689 0.6182 0.6182 0.5653 0.5653 0.3882 0.3882 0.3828 0.3599 0.1242 0.2992 0.2992 0.2562 0.2345 0.2517 0.2430 0.1967 0.1715 0.1694 0.1868 0.1863 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.06635190 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400227.12170558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96405935 PAW double counting = 61791.05822749 -60169.59257895 entropy T*S EENTRO = 0.00259522 eigenvalues EBANDS = -2312.82566735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93433186 eV energy without entropy = -416.93692709 energy(sigma->0) = -416.93519694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.1047931E+00 (-0.9068229E-03) number of electron 674.0000008 magnetization 1.9150077 augmentation part 200.1164862 magnetization 1.7174447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.435485 electrons x Angstroem Tr[quadrupol] -14409.988383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005548 eV added-field ion interaction -24.615991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E+00 rms(broyden)= 0.12176E+00 rms(prec ) = 0.14791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 21.6716 2.7926 2.7926 2.1120 1.8673 1.8673 1.4364 1.4364 1.1048 1.1048 0.8835 0.8835 0.6686 0.6686 0.6161 0.6161 0.5861 0.5861 0.4714 0.3882 0.3882 0.3680 0.1242 0.3351 0.3042 0.2959 0.2553 0.2448 0.2346 0.2395 0.1967 0.1868 0.1868 0.1715 0.1700 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.03067088 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400197.68407049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75780949 PAW double counting = 61791.94561886 -60170.47494376 entropy T*S EENTRO = 0.00270408 eigenvalues EBANDS = -2359.13130006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03912495 eV energy without entropy = -417.04182903 energy(sigma->0) = -417.04002631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12197 total energy-change (2. order) :-0.1456024E+00 (-0.1241436E-02) number of electron 674.0000008 magnetization 1.8536166 augmentation part 200.1412854 magnetization 1.6372676 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.317533 electrons x Angstroem Tr[quadrupol] -14408.344055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002950 eV added-field ion interaction -18.896102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93744E-01 rms(broyden)= 0.93741E-01 rms(prec ) = 0.10991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 21.9981 2.8141 2.8141 2.6132 1.8816 1.8816 1.4498 1.4498 1.1435 1.1435 0.9039 0.9039 0.6688 0.6688 0.6091 0.6091 0.6148 0.6148 0.5352 0.3882 0.3882 0.3923 0.3607 0.1242 0.3058 0.3058 0.2800 0.2554 0.2442 0.2346 0.2387 0.1967 0.1868 0.1868 0.1715 0.1699 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.75315777 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400158.19586994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48930702 PAW double counting = 61795.03381131 -60173.55297449 entropy T*S EENTRO = 0.00231515 eigenvalues EBANDS = -2404.22886021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18472734 eV energy without entropy = -417.18704248 energy(sigma->0) = -417.18549905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.1351382E+00 (-0.9801277E-03) number of electron 674.0000008 magnetization 1.8605483 augmentation part 200.1649851 magnetization 1.6193093 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.197624 electrons x Angstroem Tr[quadrupol] -14406.731142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction -10.581129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71206E-01 rms(broyden)= 0.71203E-01 rms(prec ) = 0.78674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 22.0684 2.9072 2.9072 2.9186 1.8861 1.8861 1.4038 1.4038 1.2262 1.2262 0.9118 0.9118 0.6690 0.6690 0.6729 0.6729 0.6271 0.6271 0.5669 0.5669 0.3882 0.3882 0.3753 0.1242 0.3512 0.3024 0.3024 0.2761 0.2552 0.2443 0.2348 0.2361 0.1967 0.1868 0.1868 0.1715 0.1698 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06993850 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400118.92882016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23778266 PAW double counting = 61800.65932876 -60179.19918369 entropy T*S EENTRO = 0.00218482 eigenvalues EBANDS = -2451.67548251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31986556 eV energy without entropy = -417.32205038 energy(sigma->0) = -417.32059383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11253 total energy-change (2. order) :-0.7231568E-01 (-0.5386293E-03) number of electron 674.0000008 magnetization 1.6619943 augmentation part 200.1821564 magnetization 1.3841914 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.111395 electrons x Angstroem Tr[quadrupol] -14405.393501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -5.631939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62841E-01 rms(broyden)= 0.62839E-01 rms(prec ) = 0.63814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 22.1277 3.2024 3.2024 2.8114 1.8950 1.8950 1.4620 1.4620 1.2732 1.2732 0.8689 0.8689 0.8253 0.8253 0.6689 0.6689 0.6226 0.6226 0.6027 0.6027 0.3882 0.3882 0.4007 0.1242 0.3471 0.3471 0.3005 0.3005 0.2690 0.2552 0.2444 0.2350 0.2356 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01990765 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400089.38373881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08329826 PAW double counting = 61809.29087164 -60187.89295592 entropy T*S EENTRO = 0.00218279 eigenvalues EBANDS = -2486.02613291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39218124 eV energy without entropy = -417.39436404 energy(sigma->0) = -417.39290884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.2148682E-02 (-0.6071716E-03) number of electron 674.0000008 magnetization 1.1602486 augmentation part 200.2005352 magnetization 0.8756077 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.015566 electrons x Angstroem Tr[quadrupol] -14403.809197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.508344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62298E-01 rms(broyden)= 0.62296E-01 rms(prec ) = 0.66750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 22.3407 4.0756 3.2357 1.9035 1.9035 2.1132 1.8257 1.8257 1.3241 1.3241 0.8648 0.8648 0.9092 0.9092 0.6689 0.6689 0.6160 0.6160 0.6357 0.6357 0.5392 0.3882 0.3882 0.1242 0.3654 0.3654 0.3205 0.2989 0.2989 0.2664 0.2553 0.2442 0.2348 0.2355 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14385821 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400055.36972783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99624914 PAW double counting = 61821.74449576 -60200.44480287 entropy T*S EENTRO = 0.00181783 eigenvalues EBANDS = -2524.98060622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39432993 eV energy without entropy = -417.39614776 energy(sigma->0) = -417.39493587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.1517513E-01 (-0.3832966E-03) number of electron 674.0000008 magnetization 0.4911607 augmentation part 200.2087987 magnetization 0.2830310 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.029347 electrons x Angstroem Tr[quadrupol] -14402.773576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.870811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52462E-01 rms(broyden)= 0.52461E-01 rms(prec ) = 0.58874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 22.7184 5.8310 2.9547 2.4270 2.4270 1.9023 1.9023 1.4988 1.4001 1.4001 0.8793 0.8793 0.9238 0.9238 0.6689 0.6689 0.7397 0.6156 0.6156 0.6221 0.6221 0.3882 0.3882 0.3996 0.1242 0.3662 0.3511 0.3032 0.3032 0.2800 0.2551 0.2575 0.2442 0.2350 0.2350 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52299520 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400033.88128170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93275705 PAW double counting = 61830.15927074 -60208.93521552 entropy T*S EENTRO = 0.00150159 eigenvalues EBANDS = -2547.72391845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40950505 eV energy without entropy = -417.41100664 energy(sigma->0) = -417.41000558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.1024318E+00 (-0.5082818E-03) number of electron 674.0000008 magnetization 0.3052775 augmentation part 200.2150536 magnetization 0.2256681 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.064268 electrons x Angstroem Tr[quadrupol] -14401.939094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 4.591545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31984E-01 rms(broyden)= 0.31982E-01 rms(prec ) = 0.33490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 22.8513 6.5922 2.7354 2.5985 2.5985 1.9032 1.9032 1.4414 1.4414 1.3176 1.0326 1.0326 0.8826 0.8826 0.6689 0.6689 0.8477 0.6139 0.6139 0.6134 0.6134 0.5292 0.3882 0.3882 0.1242 0.3828 0.3641 0.3396 0.3008 0.3008 0.2746 0.2551 0.2504 0.2441 0.2350 0.2350 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24363356 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400015.89523811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79525612 PAW double counting = 61837.29318911 -60216.14040827 entropy T*S EENTRO = 0.00113039 eigenvalues EBANDS = -2569.32388566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51193682 eV energy without entropy = -417.51306720 energy(sigma->0) = -417.51231361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.7650796E-01 (-0.2765440E-03) number of electron 674.0000008 magnetization 0.3133415 augmentation part 200.2156774 magnetization 0.2778297 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.076224 electrons x Angstroem Tr[quadrupol] -14401.617260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 3.853749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27642E-01 rms(broyden)= 0.27641E-01 rms(prec ) = 0.32103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 22.8608 7.2835 2.6461 2.6461 2.5065 1.9052 1.9052 1.5177 1.5177 1.2769 1.2769 1.0206 1.0206 0.8893 0.8893 0.6689 0.6689 0.6157 0.6157 0.6217 0.6217 0.5790 0.3882 0.3882 0.4595 0.1242 0.3720 0.3580 0.3264 0.3013 0.3013 0.2710 0.2553 0.2474 0.2440 0.2349 0.2349 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50578852 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400010.13738454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71653378 PAW double counting = 61838.52806197 -60217.38646025 entropy T*S EENTRO = 0.00118241 eigenvalues EBANDS = -2574.33055272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58844477 eV energy without entropy = -417.58962718 energy(sigma->0) = -417.58883891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.5906880E-01 (-0.3342666E-03) number of electron 674.0000008 magnetization 0.1108173 augmentation part 200.2141338 magnetization 0.0774555 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.077479 electrons x Angstroem Tr[quadrupol] -14401.269040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 3.223680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23056E-01 rms(broyden)= 0.23055E-01 rms(prec ) = 0.24929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 23.1106 8.6108 2.8236 2.8236 1.9037 1.9037 1.9143 1.9143 1.7871 1.3875 1.3875 1.0734 1.0734 0.8809 0.8809 0.6689 0.6689 0.6559 0.6559 0.6148 0.6148 0.5786 0.5786 0.3882 0.3882 0.3818 0.3746 0.1242 0.3476 0.3080 0.3032 0.2961 0.2701 0.2552 0.2458 0.2437 0.2350 0.2350 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87571421 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400004.85936385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66328021 PAW double counting = 61839.03133804 -60217.87924421 entropy T*S EENTRO = 0.00100711 eigenvalues EBANDS = -2578.99463115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64751357 eV energy without entropy = -417.64852069 energy(sigma->0) = -417.64784928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.5554864E-01 (-0.3227080E-03) number of electron 674.0000008 magnetization 0.0815288 augmentation part 200.2081328 magnetization 0.0933206 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.064933 electrons x Angstroem Tr[quadrupol] -14401.121118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 2.507960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18325E-01 rms(broyden)= 0.18324E-01 rms(prec ) = 0.19631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 23.3602 7.8557 2.7935 1.8934 1.8934 1.9744 1.9744 1.9689 1.1911 1.1911 0.8644 0.8644 0.8590 0.8590 0.6355 0.6355 0.6161 0.6161 0.5169 0.5169 0.4894 0.3894 0.3725 0.1388 0.3495 0.3352 0.3090 0.2992 0.2825 0.1662 0.1691 0.1743 0.2019 0.1898 0.1866 0.2697 0.2493 0.2349 0.2354 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16004589 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400003.74352384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62781463 PAW double counting = 61836.80094241 -60215.61293551 entropy T*S EENTRO = 0.00099508 eigenvalues EBANDS = -2579.45078693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70306221 eV energy without entropy = -417.70405730 energy(sigma->0) = -417.70339391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.4705201E-02 (-0.1093098E-03) number of electron 674.0000008 magnetization 0.0925499 augmentation part 200.1968634 magnetization 0.1149656 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034941 electrons x Angstroem Tr[quadrupol] -14401.425151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.245287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14000E-01 rms(broyden)= 0.13999E-01 rms(prec ) = 0.14955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 23.2429 8.9606 2.8407 1.9256 1.9256 2.2709 2.2709 1.5530 1.2245 1.2245 1.1772 0.8535 0.8535 0.7606 0.7606 0.6391 0.6391 0.6223 0.5591 0.5591 0.4876 0.4034 0.1321 0.3709 0.3671 0.3297 0.3297 0.1660 0.1693 0.1749 0.2012 0.1895 0.1865 0.2860 0.2982 0.2942 0.2691 0.2495 0.2443 0.2347 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89746100 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400012.31326222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65929774 PAW double counting = 61828.62985758 -60207.35398037 entropy T*S EENTRO = 0.00123134 eigenvalues EBANDS = -2569.74275855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70776742 eV energy without entropy = -417.70899876 energy(sigma->0) = -417.70817786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.3762199E-01 (-0.8365417E-04) number of electron 674.0000008 magnetization 0.0006874 augmentation part 200.1917845 magnetization 0.0107035 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.038360 electrons x Angstroem Tr[quadrupol] -14401.340741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 2.740551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11975E-01 rms(broyden)= 0.11975E-01 rms(prec ) = 0.13219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 23.3643 9.7465 2.8687 2.3481 2.3481 1.8697 1.8697 1.4069 1.4069 1.4148 1.4148 0.8508 0.8508 0.7503 0.7503 0.6401 0.6401 0.6404 0.6404 0.6359 0.5329 0.4385 0.4003 0.1316 0.3675 0.3581 0.3300 0.1660 0.1693 0.1749 0.2013 0.1895 0.1865 0.3156 0.2351 0.2351 0.2443 0.2496 0.2985 0.2689 0.2862 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39271774 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400011.52647671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62825125 PAW double counting = 61827.90440571 -60206.60650707 entropy T*S EENTRO = 0.00118649 eigenvalues EBANDS = -2572.05335286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74538940 eV energy without entropy = -417.74657589 energy(sigma->0) = -417.74578490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.3647498E-01 (-0.5660620E-04) number of electron 674.0000008 magnetization -0.0529173 augmentation part 200.1898254 magnetization -0.0370355 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.023102 electrons x Angstroem Tr[quadrupol] -14401.319877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 2.064016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11440E-01 rms(broyden)= 0.11438E-01 rms(prec ) = 0.15933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.3988 10.2516 2.8617 2.3581 2.3581 1.8692 1.8692 1.6121 1.6121 1.3520 1.3520 0.8541 0.8541 0.8082 0.8082 0.7390 0.6348 0.6348 0.6119 0.5582 0.5582 0.4757 0.4257 0.1308 0.3760 0.3696 0.3527 0.1661 0.1692 0.1744 0.2010 0.1892 0.1865 0.3126 0.3126 0.2984 0.2352 0.2352 0.2441 0.2494 0.2858 0.2678 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71621021 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400012.14906453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59266671 PAW double counting = 61827.23489804 -60205.94346944 entropy T*S EENTRO = 0.00111242 eigenvalues EBANDS = -2570.74860384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78186438 eV energy without entropy = -417.78297680 energy(sigma->0) = -417.78223518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.3358014E-01 (-0.2904421E-04) number of electron 674.0000008 magnetization -0.0261173 augmentation part 200.1914226 magnetization -0.0028383 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.010840 electrons x Angstroem Tr[quadrupol] -14401.306629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.709774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14310E-01 rms(broyden)= 0.14310E-01 rms(prec ) = 0.21332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 23.3368 10.6241 2.7891 2.4853 2.4853 1.8767 1.8767 1.6017 1.6017 1.4170 1.4170 1.1100 0.8532 0.8532 0.7334 0.6371 0.6371 0.6593 0.6593 0.5827 0.5827 0.5443 0.4329 0.4329 0.1337 0.3719 0.3719 0.3369 0.1661 0.1692 0.1746 0.2019 0.1895 0.1865 0.3183 0.3043 0.2984 0.2857 0.2352 0.2352 0.2498 0.2440 0.2764 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36197994 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400012.55698212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55680624 PAW double counting = 61827.06930313 -60205.79483954 entropy T*S EENTRO = 0.00115722 eigenvalues EBANDS = -2568.96725544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81544452 eV energy without entropy = -417.81660174 energy(sigma->0) = -417.81583026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.1986777E-01 (-0.1881733E-04) number of electron 674.0000008 magnetization 0.0326194 augmentation part 200.1919071 magnetization 0.0511566 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.002390 electrons x Angstroem Tr[quadrupol] -14401.336157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.135098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11855E-01 rms(broyden)= 0.11855E-01 rms(prec ) = 0.17531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 20.6558 6.9848 1.9681 1.9681 2.5474 2.2331 2.2331 1.3444 1.3444 1.2980 1.0090 0.7412 0.7412 0.8047 0.8047 0.5956 0.5956 0.6240 0.6240 0.5905 0.4992 0.1143 0.3879 0.3790 0.3561 0.1660 0.1693 0.1741 0.1873 0.1996 0.2121 0.3283 0.3163 0.3026 0.2954 0.2355 0.2448 0.2513 0.2725 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78730780 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400013.43189039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53754258 PAW double counting = 61826.81626066 -60205.54610673 entropy T*S EENTRO = 0.00121087 eigenvalues EBANDS = -2567.51402313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83531229 eV energy without entropy = -417.83652316 energy(sigma->0) = -417.83571591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10901 total energy-change (2. order) : 0.1057211E-01 (-0.1672912E-04) number of electron 674.0000008 magnetization 0.0302562 augmentation part 200.1926895 magnetization 0.0375487 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.002103 electrons x Angstroem Tr[quadrupol] -14401.451688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.106319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76418E-02 rms(broyden)= 0.76405E-02 rms(prec ) = 0.87625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 20.6787 8.9789 1.9557 1.9557 2.5288 2.3671 2.3671 1.5806 1.2793 1.2793 0.9671 0.7291 0.7291 0.8366 0.8366 0.5897 0.5897 0.6375 0.6375 0.5988 0.5439 0.0772 0.4272 0.3848 0.3613 0.3613 0.1660 0.1706 0.1696 0.1868 0.1988 0.2124 0.3156 0.3156 0.2939 0.2870 0.2355 0.2481 0.2442 0.2720 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75852870 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400015.59784511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55107524 PAW double counting = 61827.30043655 -60206.03727557 entropy T*S EENTRO = 0.00124688 eigenvalues EBANDS = -2565.31529292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82474018 eV energy without entropy = -417.82598706 energy(sigma->0) = -417.82515581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.2053315E-01 (-0.1589291E-04) number of electron 674.0000008 magnetization -0.0115993 augmentation part 200.1917243 magnetization -0.0108061 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.005019 electrons x Angstroem Tr[quadrupol] -14401.454062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.268743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63363E-02 rms(broyden)= 0.63361E-02 rms(prec ) = 0.78141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 20.6759 9.7027 1.9797 1.9797 2.5225 2.5225 2.2949 1.7244 1.2588 1.2588 0.9829 0.9542 0.9542 0.7189 0.7189 0.5789 0.5789 0.6449 0.6449 0.6138 0.6138 0.5967 0.0699 0.3871 0.3756 0.3756 0.3372 0.1660 0.1706 0.1696 0.1868 0.2143 0.1985 0.3217 0.2967 0.3091 0.2355 0.2445 0.2487 0.2781 0.2690 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38346605 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400016.26294545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53211626 PAW double counting = 61826.83115554 -60205.56909043 entropy T*S EENTRO = 0.00124788 eigenvalues EBANDS = -2564.27560923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84527333 eV energy without entropy = -417.84652121 energy(sigma->0) = -417.84568929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9096 total energy-change (2. order) :-0.4860815E-02 (-0.8141028E-05) number of electron 674.0000008 magnetization -0.0137489 augmentation part 200.1928529 magnetization -0.0076052 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.011695 electrons x Angstroem Tr[quadrupol] -14401.496894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.695975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51423E-02 rms(broyden)= 0.51421E-02 rms(prec ) = 0.62905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 20.6685 10.1903 2.6313 2.6313 1.9691 1.9691 2.2432 1.9104 1.2954 1.2954 1.0593 1.0316 1.0316 0.7352 0.7352 0.5851 0.5851 0.6737 0.6390 0.6390 0.6337 0.5703 0.0770 0.3915 0.3896 0.3806 0.3512 0.1660 0.1712 0.1696 0.1871 0.1985 0.2127 0.3292 0.3181 0.3060 0.2950 0.2353 0.2765 0.2685 0.2463 0.2437 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95623043 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400017.21073006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52639385 PAW double counting = 61826.17068095 -60204.91351411 entropy T*S EENTRO = 0.00125055 eigenvalues EBANDS = -2562.89483182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85013415 eV energy without entropy = -417.85138470 energy(sigma->0) = -417.85055100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8484 total energy-change (2. order) :-0.2531079E-02 (-0.6336354E-05) number of electron 674.0000008 magnetization 0.0032708 augmentation part 200.1931728 magnetization 0.0084541 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016705 electrons x Angstroem Tr[quadrupol] -14401.526895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.243304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32098E-02 rms(broyden)= 0.32094E-02 rms(prec ) = 0.41341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 20.5563 10.5130 2.7687 2.7687 1.9567 1.9567 2.1920 1.7425 1.7425 1.2546 1.2546 0.9538 0.9538 0.7382 0.7382 0.5792 0.5792 0.6923 0.6478 0.6478 0.6292 0.5828 0.5828 0.0905 0.3880 0.3880 0.3665 0.3513 0.1659 0.1723 0.1695 0.1872 0.1988 0.2127 0.3184 0.3184 0.2995 0.2945 0.2353 0.2737 0.2674 0.2566 0.2456 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40889802 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400018.20582645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52414053 PAW double counting = 61825.71743797 -60204.46123894 entropy T*S EENTRO = 0.00128528 eigenvalues EBANDS = -2561.35174769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85266522 eV energy without entropy = -417.85395050 energy(sigma->0) = -417.85309365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7569 total energy-change (2. order) :-0.7785455E-03 (-0.2496336E-05) number of electron 674.0000008 magnetization 0.0037889 augmentation part 200.1923717 magnetization 0.0050430 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.019358 electrons x Angstroem Tr[quadrupol] -14401.542105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.556250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15124E-02 rms(broyden)= 0.15120E-02 rms(prec ) = 0.17080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 13.0399 9.9842 2.7021 2.7021 1.6666 1.6666 1.9034 1.9034 1.1998 1.1998 1.0395 0.7174 0.7174 0.7576 0.7576 0.6286 0.6286 0.6286 0.5606 0.5180 0.0684 0.4380 0.3888 0.3744 0.3483 0.3483 0.1658 0.1715 0.1694 0.1871 0.2057 0.3138 0.3094 0.2944 0.2738 0.2681 0.2560 0.2351 0.2444 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09594914 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400018.90381610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52540088 PAW double counting = 61825.88831017 -60204.63000320 entropy T*S EENTRO = 0.00124389 eigenvalues EBANDS = -2560.34491460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85344377 eV energy without entropy = -417.85468766 energy(sigma->0) = -417.85385840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7181 total energy-change (2. order) :-0.6007330E-03 (-0.1947592E-05) number of electron 674.0000008 magnetization -0.0003893 augmentation part 200.1915467 magnetization -0.0002070 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.023013 electrons x Angstroem Tr[quadrupol] -14401.591547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.232140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20788E-02 rms(broyden)= 0.20782E-02 rms(prec ) = 0.29517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 13.4895 10.0107 3.2184 2.5511 1.6694 1.6694 1.9630 1.9630 1.5311 1.0635 1.0635 0.8186 0.8186 0.7511 0.7511 0.6119 0.6119 0.6479 0.5692 0.5692 0.5297 0.0693 0.3983 0.3827 0.3515 0.3515 0.1658 0.1716 0.1694 0.1872 0.2056 0.3235 0.3100 0.3035 0.2351 0.2777 0.2434 0.2434 0.2556 0.2573 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42005393 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400019.55649531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52650486 PAW double counting = 61825.94144655 -60204.68115742 entropy T*S EENTRO = 0.00124758 eigenvalues EBANDS = -2560.02003074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85404450 eV energy without entropy = -417.85529208 energy(sigma->0) = -417.85446036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6987 total energy-change (2. order) :-0.6185929E-03 (-0.1596043E-05) number of electron 674.0000008 magnetization 0.0002361 augmentation part 200.1916169 magnetization 0.0009595 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.025043 electrons x Angstroem Tr[quadrupol] -14401.640655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.041992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81532E-03 rms(broyden)= 0.81465E-03 rms(prec ) = 0.92598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 13.5278 10.2590 3.5018 2.3833 1.6695 1.6695 2.0888 1.9114 1.9114 1.1052 1.1052 0.7491 0.7491 0.8134 0.7584 0.7584 0.6242 0.6242 0.5889 0.5889 0.5188 0.0676 0.4323 0.3866 0.3700 0.3482 0.3482 0.1657 0.1719 0.1693 0.1872 0.2030 0.3181 0.3097 0.3008 0.2754 0.2680 0.2337 0.2563 0.2495 0.2389 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61019944 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400020.28196365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52709398 PAW double counting = 61825.87727133 -60204.61645376 entropy T*S EENTRO = 0.00124572 eigenvalues EBANDS = -2559.48644220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85466310 eV energy without entropy = -417.85590881 energy(sigma->0) = -417.85507834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5738 total energy-change (2. order) :-0.3107789E-03 (-0.6914471E-06) number of electron 674.0000008 magnetization -0.0064181 augmentation part 200.1916074 magnetization -0.0060958 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025589 electrons x Angstroem Tr[quadrupol] -14401.658340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.988351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67623E-03 rms(broyden)= 0.67558E-03 rms(prec ) = 0.90595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 13.5745 10.2736 3.5246 2.3418 2.3418 1.6870 1.6870 1.9034 1.9034 1.1289 1.1289 0.8710 0.7690 0.7690 0.7601 0.7601 0.6488 0.6488 0.6059 0.6059 0.5059 0.5059 0.0644 0.3977 0.3857 0.3531 0.3531 0.1657 0.1720 0.1693 0.1865 0.2014 0.3221 0.3090 0.2928 0.3000 0.2754 0.2680 0.2562 0.2333 0.2479 0.2380 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66383912 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400020.57320730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52732979 PAW double counting = 61825.81347244 -60204.55176467 entropy T*S EENTRO = 0.00126147 eigenvalues EBANDS = -2559.25029079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85497387 eV energy without entropy = -417.85623534 energy(sigma->0) = -417.85539436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4348 total energy-change (2. order) :-0.1133321E-03 (-0.2293919E-06) number of electron 674.0000008 magnetization -0.0012929 augmentation part 200.1917258 magnetization 0.0002706 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025925 electrons x Angstroem Tr[quadrupol] -14401.663916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.001327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42847E-03 rms(broyden)= 0.42753E-03 rms(prec ) = 0.49421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 13.5105 10.3303 3.8567 2.4214 2.4214 1.7009 1.7009 1.9932 1.9932 1.1546 1.1546 0.8870 0.8870 0.8672 0.7361 0.7361 0.6406 0.6406 0.6347 0.6347 0.5784 0.0647 0.4494 0.4494 0.3843 0.1657 0.1720 0.1693 0.1869 0.2018 0.3567 0.3567 0.3492 0.3200 0.3097 0.2998 0.2845 0.2762 0.2681 0.2333 0.2562 0.2477 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65086289 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400020.66944338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52708622 PAW double counting = 61825.78621923 -60204.52483621 entropy T*S EENTRO = 0.00125513 eigenvalues EBANDS = -2559.14061714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85508721 eV energy without entropy = -417.85634234 energy(sigma->0) = -417.85550558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4529 total energy-change (2. order) :-0.1088339E-03 (-0.2136321E-06) number of electron 674.0000008 magnetization -0.0039053 augmentation part 200.1917518 magnetization -0.0035184 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.026486 electrons x Angstroem Tr[quadrupol] -14401.668805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.102007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61702E-03 rms(broyden)= 0.61635E-03 rms(prec ) = 0.84916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 12.1404 10.7895 4.1378 2.3541 2.3541 2.1260 1.7587 1.3097 0.9511 0.9511 1.0300 1.0300 0.9164 0.6504 0.6504 0.7521 0.6630 0.6630 0.6126 0.0478 0.5430 0.4709 0.4068 0.3815 0.3685 0.1656 0.1694 0.1855 0.1984 0.3352 0.2205 0.3125 0.3055 0.2981 0.2359 0.2388 0.2506 0.2543 0.2687 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55018219 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400020.85751344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52728840 PAW double counting = 61825.81194431 -60204.55035017 entropy T*S EENTRO = 0.00125334 eigenvalues EBANDS = -2558.85238672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85519604 eV energy without entropy = -417.85644938 energy(sigma->0) = -417.85561382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4076 total energy-change (2. order) :-0.8054854E-04 (-0.1384571E-06) number of electron 674.0000008 magnetization 0.0005204 augmentation part 200.1918314 magnetization 0.0015154 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.027245 electrons x Angstroem Tr[quadrupol] -14401.679262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.214874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40465E-03 rms(broyden)= 0.40366E-03 rms(prec ) = 0.55719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 11.9224 10.8913 4.3585 2.3600 2.3600 2.1226 1.7084 1.5173 0.9682 0.9682 1.0219 1.0219 0.9502 0.6697 0.6697 0.7463 0.6586 0.6586 0.6137 0.0516 0.5426 0.4760 0.4760 0.4293 0.3823 0.3662 0.1656 0.1694 0.1849 0.1920 0.3324 0.2191 0.3126 0.3043 0.2973 0.2349 0.2385 0.2500 0.2542 0.2688 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43731401 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400021.12353554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52742221 PAW double counting = 61825.83141310 -60204.57043483 entropy T*S EENTRO = 0.00125250 eigenvalues EBANDS = -2558.47309408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85527659 eV energy without entropy = -417.85652909 energy(sigma->0) = -417.85569409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3295 total energy-change (2. order) :-0.2186045E-04 (-0.6188384E-07) number of electron 674.0000008 magnetization 0.0016219 augmentation part 200.1917728 magnetization 0.0015874 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.027551 electrons x Angstroem Tr[quadrupol] -14401.680840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.310727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34435E-03 rms(broyden)= 0.34319E-03 rms(prec ) = 0.47018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 11.9077 11.1163 4.4847 2.3806 2.3806 2.1274 1.6774 1.6774 0.9623 0.9623 1.1523 0.9259 0.9259 0.6766 0.6766 0.7687 0.7687 0.6535 0.6535 0.6145 0.0534 0.5381 0.4831 0.4231 0.3822 0.3663 0.1656 0.1694 0.1837 0.1899 0.3324 0.2192 0.3156 0.3039 0.2982 0.2803 0.2351 0.2382 0.2690 0.2617 0.2550 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34146017 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400021.25279231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52774161 PAW double counting = 61825.85682419 -60204.59567683 entropy T*S EENTRO = 0.00125429 eigenvalues EBANDS = -2558.24849563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85529845 eV energy without entropy = -417.85655274 energy(sigma->0) = -417.85571655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2466237E-04 (-0.5741738E-07) number of electron 674.0000008 magnetization 0.0010348 augmentation part 200.1917411 magnetization 0.0007205 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.027849 electrons x Angstroem Tr[quadrupol] -14401.682967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.407995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25248E-03 rms(broyden)= 0.25090E-03 rms(prec ) = 0.32223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 11.8996 11.1705 4.7099 2.4410 2.4410 2.1129 1.8486 1.8486 0.9761 0.9761 1.2597 0.9625 0.9080 0.9080 0.6822 0.6822 0.7653 0.6540 0.6540 0.6105 0.6105 0.0553 0.4940 0.4940 0.4035 0.3786 0.3636 0.1656 0.1693 0.1833 0.1893 0.3313 0.2039 0.2191 0.3161 0.3027 0.2962 0.2366 0.2409 0.2498 0.2564 0.2685 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24419218 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400021.38622917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52800649 PAW double counting = 61825.84308467 -60204.58172554 entropy T*S EENTRO = 0.00125281 eigenvalues EBANDS = -2558.01829062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85532311 eV energy without entropy = -417.85657592 energy(sigma->0) = -417.85574072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3253 total energy-change (2. order) :-0.1946883E-04 (-0.5144707E-07) number of electron 674.0000008 magnetization 0.0009175 augmentation part 200.1917184 magnetization 0.0006642 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.028276 electrons x Angstroem Tr[quadrupol] -14401.680706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.598300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25902E-03 rms(broyden)= 0.25748E-03 rms(prec ) = 0.36677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 11.8361 11.8361 4.8029 2.5655 2.5655 2.1292 2.1292 1.6707 1.4811 0.9784 0.9784 1.0821 0.9021 0.9021 0.6851 0.6851 0.7716 0.6651 0.6651 0.6615 0.6317 0.0559 0.5293 0.4832 0.4178 0.3820 0.3820 0.3594 0.1657 0.1693 0.1844 0.1844 0.1870 0.2191 0.3299 0.3161 0.3031 0.2370 0.2406 0.2494 0.2540 0.2939 0.2684 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05388642 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400021.51764743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52818936 PAW double counting = 61825.81923340 -60204.55787748 entropy T*S EENTRO = 0.00125417 eigenvalues EBANDS = -2557.69676707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85534258 eV energy without entropy = -417.85659675 energy(sigma->0) = -417.85576064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2964 total energy-change (2. order) :-0.9888616E-05 (-0.3399134E-07) number of electron 674.0000008 magnetization 0.0009175 augmentation part 200.1917184 magnetization 0.0006642 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.028404 electrons x Angstroem Tr[quadrupol] -14401.679318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.690280 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96190640 Ewald energy TEWEN = 350131.56375274 -Hartree energ DENC = -400021.57702380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52825864 PAW double counting = 61825.80873628 -60204.54739368 entropy T*S EENTRO = 0.00125345 eigenvalues EBANDS = -2557.54547580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 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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) -37.64066 E6 (eV) : -19.8936 E8 (eV) : -17.7470 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65221 1353.65221 1353.65221 Ewald 385821.34546385045.09226************ -272.73696 186.16091 155.56232 Hartree395995.77421395374.97638************ -135.06734 140.68648 174.17438 E(xc) -2990.51160 -2991.06142 -3010.37121 -0.54349 0.16358 -0.17673 Local ************************799893.26415 382.36132 -322.20675 -334.90362 n-local 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-.170E+01 -.560E-04 -.203E-03 0.186E-02 ----------------------------------------------------------------------------------------------- -.275E+02 0.471E+01 0.181E+02 0.142E-12 -.114E-12 -.637E-11 0.275E+02 -.471E+01 -.178E+02 -.503E-03 -.511E-03 -.306E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05620 6.38912 29.05011 -0.000636 0.000943 -0.060166 9.67137 8.78783 29.04756 0.001206 -0.003062 -0.055143 8.28659 6.38957 29.04898 0.000387 -0.000020 -0.068115 6.89947 8.79015 29.04405 -0.000143 -0.000487 -0.070632 12.44331 3.98762 0.00517 -0.002087 -0.001797 -0.055019 11.05740 1.58882 29.04960 -0.006794 -0.002566 -0.069158 9.67216 3.98723 29.04700 -0.000681 -0.002639 -0.070589 2.74287 1.58912 0.00704 -0.002617 -0.001346 -0.055934 15.21327 8.79035 29.04401 0.000668 0.006974 -0.065575 13.82724 6.38839 29.05170 -0.000698 0.005344 -0.058359 12.44255 8.78841 29.04663 0.000444 0.000107 -0.066906 5.51277 6.38930 29.04779 0.003152 0.002126 -0.063213 8.28620 1.58614 29.04847 0.006739 -0.001647 -0.070017 6.89930 3.98667 29.04751 0.004527 -0.000450 -0.056869 5.51276 1.58647 0.00357 0.004606 -0.003179 -0.058411 4.12621 3.98682 0.00514 0.001391 -0.000448 -0.067455 12.44329 7.18589 2.28474 -0.001510 -0.005952 0.062249 11.05976 4.78710 2.28587 0.004568 0.006106 0.053147 9.67303 7.18678 2.28720 0.000924 0.000920 0.065637 13.83278 4.78529 2.29825 0.019041 -0.011844 0.098056 11.05712 9.58677 2.28584 -0.007622 -0.000160 0.060737 4.13060 2.39035 2.30400 -0.008937 0.018967 0.083521 8.28902 9.58940 2.28342 0.007572 0.001810 0.056077 12.45404 2.39153 2.29817 0.025873 0.014733 0.077780 8.28704 4.78578 2.27779 0.006901 0.011112 0.046558 6.90108 7.18907 2.27734 0.007735 0.003082 0.052124 5.51383 4.78620 2.28502 -0.021840 -0.006968 0.081853 15.21459 7.18556 2.27909 0.002473 -0.020173 0.066582 9.67494 2.38713 2.28447 0.008080 -0.008219 0.053820 13.82917 9.58948 2.28345 0.008762 0.007761 0.050867 6.89624 2.38786 2.28505 -0.018137 0.007115 0.060219 16.60348 9.59296 2.27860 0.000353 0.006444 0.050558 5.50532 3.18876 4.55983 -0.016685 -0.004062 -0.026991 4.13046 5.58370 4.55595 0.000439 0.006576 -0.014283 2.75916 3.19280 4.59146 0.009392 0.010816 0.006239 12.44265 5.58357 4.54945 0.001148 0.002868 0.003526 6.90231 0.78620 4.54365 0.003841 0.007723 -0.003363 11.06141 7.98456 4.54451 0.003937 0.008310 -0.003813 4.12806 0.78038 4.55171 0.000729 0.007686 0.002614 13.83394 7.98969 4.53492 0.002087 0.003511 0.001825 9.67487 5.57947 4.54370 0.003808 0.005390 -0.012890 8.29143 3.17730 4.52865 -0.003814 0.011109 0.006929 6.90695 5.59218 4.52610 -0.003853 -0.001306 0.007099 11.06682 3.18007 4.54312 -0.005667 0.008230 0.002962 8.28606 7.98938 4.53857 0.001391 0.005028 -0.003934 1.36095 0.79014 4.54474 -0.004560 0.002668 -0.003371 5.51372 7.99691 4.52431 -0.003185 -0.001376 0.003197 9.67640 0.78660 4.54611 -0.000833 0.004370 -0.003899 6.90745 3.98109 6.78043 0.015688 -0.000048 -0.065497 5.51647 1.56238 6.84411 0.000538 0.020350 -0.007173 4.10733 3.98933 6.91079 0.017250 -0.007786 -0.007635 8.29009 1.57536 6.85199 -0.005052 0.025473 -0.005479 5.52623 6.41160 6.80874 0.001347 -0.009854 0.011232 15.21753 8.78803 6.84364 -0.001813 0.008388 -0.015798 13.81648 6.40361 6.83458 -0.000361 0.001862 -0.001367 12.44507 8.78236 6.84616 0.001032 0.008056 -0.012464 2.73719 1.56511 6.85887 -0.003100 0.005470 -0.007640 12.42356 3.98401 6.85712 -0.000041 0.004307 -0.012698 11.05884 1.57954 6.85144 -0.011867 0.007292 -0.013432 9.68145 3.98005 6.84102 -0.038670 0.014124 0.010153 9.67420 8.77826 6.84926 -0.003922 0.004341 -0.016686 8.29888 6.39029 6.84217 -0.026693 -0.025548 0.020350 6.90446 8.78478 6.84073 -0.004620 -0.000631 -0.016039 11.05636 6.38374 6.85083 -0.005756 0.008770 -0.016568 7.62431 3.48138 9.31631 0.055481 -0.146971 -0.106819 7.52030 5.01970 9.15128 0.087234 0.166775 -0.079547 5.27832 4.31375 9.33793 0.083323 -0.036100 0.002760 4.05008 5.28775 9.26872 -0.047473 0.038171 0.011287 7.03090 4.23917 9.49585 -0.174421 -0.065871 -0.002998 4.29498 4.34214 9.21215 -0.146765 -0.182157 -0.110329 8.68117 4.33644 11.74742 0.556888 0.194958 0.150104 6.54856 5.59162 12.15391 0.249573 -0.055305 -0.052568 7.25866 4.33602 11.98179 -0.629672 -0.078195 0.374779 ----------------------------------------------------------------------------------- total drift: -0.000110 0.000196 -0.001220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4960122090 eV energy without entropy= -455.4972656599 energy(sigma->0) = -455.49643003 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.793 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.214 7.203 7.793 12 0.375 0.215 7.203 7.793 13 0.375 0.214 7.204 7.794 14 0.375 0.214 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.215 7.202 7.793 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.837 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.197 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.196 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.835 33 0.366 0.274 7.195 7.835 34 0.365 0.272 7.198 7.835 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 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 0.372 0.224 7.214 7.810 50 0.374 0.212 7.210 7.797 51 0.353 0.228 7.179 7.760 52 0.376 0.215 7.206 7.796 53 0.377 0.216 7.214 7.807 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.803 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.793 65 1.159 0.629 0.353 2.141 66 1.152 0.633 0.349 2.135 67 1.148 0.685 0.343 2.175 68 1.169 0.626 0.350 2.145 69 0.147 0.642 0.000 0.790 70 0.147 0.638 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.521 0.696 0.114 1.331 -------------------------------------------------- tot 29.44 21.44 462.34 513.23 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): 5937.487 User time (sec): 4704.667 System time (sec): 1232.819 Elapsed time (sec): 5949.205 Maximum memory used (kb): 223516. Average memory used (kb): N/A Minor page faults: 133070 Major page faults: 8 Voluntary context switches: 3814