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 12:24:19 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79 20 2.80 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.79 27 2.79 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.80 16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.749 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 16 2.79 35 2.79 5 2.79 10 2.80 21 0.499 0.999 0.079- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.78 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.80 23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.80 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 19 2.77 31 2.77 18 2.77 27 2.77 26 2.77 7 2.78 14 2.79 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.77 3 2.78 12 2.79 4 2.79 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.78 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.79 13 2.79 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 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- 30 2.77 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 58 2.79 36 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 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 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73 66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71 68 0.089 0.541 0.320- 70 0.98 67 1.57 51 2.67 69 0.408 0.441 0.330- 65 0.98 66 0.98 70 0.163 0.444 0.316- 68 0.98 67 0.99 71 0.551 0.455 0.404- 72 0.295 0.586 0.421- 73 0.422 0.456 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665056880 0.665742790 0.999917040 0.415196420 0.915608020 0.999851450 0.415186440 0.665777570 0.999888030 0.165092400 0.915791790 0.999757560 0.915184970 0.415652600 0.000110090 0.915117420 0.165774300 0.999900320 0.665241530 0.415622460 0.999833620 0.165151890 0.165799860 0.000158050 0.914987300 0.915814790 0.999757430 0.915038390 0.665689070 0.999958330 0.665135210 0.915656660 0.999824360 0.165053340 0.665758880 0.999857780 0.665269820 0.165565810 0.999871430 0.415191130 0.415578890 0.999850870 0.415138140 0.165591300 0.000068520 0.165088440 0.415591310 0.000106260 0.748608350 0.748801930 0.078475960 0.748703790 0.498939020 0.078504270 0.498672860 0.748876740 0.078544830 0.998883390 0.498777990 0.078838080 0.498561360 0.998847030 0.078503800 0.248552960 0.249236980 0.078983210 0.248715360 0.999054310 0.078440370 0.999101020 0.249325140 0.078828630 0.498685880 0.498839810 0.078295040 0.248571760 0.749058630 0.078284270 0.248556870 0.498853690 0.078492500 0.998603620 0.748759180 0.078333350 0.748768690 0.248956040 0.078468160 0.748486350 0.999065980 0.078441630 0.498233580 0.249031400 0.078485960 0.998517580 0.999337510 0.078315590 0.331025740 0.332349440 0.156739720 0.082384630 0.581670210 0.156690400 0.083067880 0.332771340 0.157681610 0.832043210 0.581876310 0.156367990 0.582243800 0.082149570 0.156160740 0.582434460 0.831893500 0.156220100 0.332263220 0.081552870 0.156404330 0.832293770 0.832321550 0.155928220 0.582541000 0.581461100 0.156228870 0.582937770 0.331226190 0.155721510 0.332278440 0.582636770 0.155713320 0.832985490 0.331546010 0.156146000 0.331918560 0.832263110 0.156079910 0.082077900 0.082480370 0.156182420 0.081480510 0.832959410 0.155635650 0.832330480 0.082131600 0.156316070 0.416800580 0.414753630 0.233377820 0.417080570 0.162797270 0.235311160 0.164018670 0.415277200 0.237653260 0.666318820 0.164326760 0.235691870 0.165350650 0.667690790 0.234383860 0.915591690 0.915353700 0.235416550 0.913500770 0.666971840 0.235122980 0.665856440 0.914822060 0.235457410 0.166024710 0.163035780 0.235715390 0.913709200 0.415111610 0.235704820 0.915802040 0.164714260 0.235614270 0.666473560 0.414729300 0.235368170 0.416102970 0.914363420 0.235547650 0.416301810 0.665556430 0.235472170 0.165892110 0.915023000 0.235311640 0.665414340 0.665051330 0.235609870 0.498557790 0.360011140 0.323183250 0.411723610 0.519654100 0.315811690 0.251667010 0.444741840 0.321878910 0.088729400 0.541013920 0.319505130 0.407581370 0.441228040 0.329887790 0.163392570 0.444358330 0.316227410 0.550995580 0.455099290 0.404249640 0.294617130 0.586349760 0.421493540 0.422000840 0.456217750 0.411621480 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66505688 0.66574279 0.99991704 0.41519642 0.91560802 0.99985145 0.41518644 0.66577757 0.99988803 0.16509240 0.91579179 0.99975756 0.91518497 0.41565260 0.00011009 0.91511742 0.16577430 0.99990032 0.66524153 0.41562246 0.99983362 0.16515189 0.16579986 0.00015805 0.91498730 0.91581479 0.99975743 0.91503839 0.66568907 0.99995833 0.66513521 0.91565666 0.99982436 0.16505334 0.66575888 0.99985778 0.66526982 0.16556581 0.99987143 0.41519113 0.41557889 0.99985087 0.41513814 0.16559130 0.00006852 0.16508844 0.41559131 0.00010626 0.74860835 0.74880193 0.07847596 0.74870379 0.49893902 0.07850427 0.49867286 0.74887674 0.07854483 0.99888339 0.49877799 0.07883808 0.49856136 0.99884703 0.07850380 0.24855296 0.24923698 0.07898321 0.24871536 0.99905431 0.07844037 0.99910102 0.24932514 0.07882863 0.49868588 0.49883981 0.07829504 0.24857176 0.74905863 0.07828427 0.24855687 0.49885369 0.07849250 0.99860362 0.74875918 0.07833335 0.74876869 0.24895604 0.07846816 0.74848635 0.99906598 0.07844163 0.49823358 0.24903140 0.07848596 0.99851758 0.99933751 0.07831559 0.33102574 0.33234944 0.15673972 0.08238463 0.58167021 0.15669040 0.08306788 0.33277134 0.15768161 0.83204321 0.58187631 0.15636799 0.58224380 0.08214957 0.15616074 0.58243446 0.83189350 0.15622010 0.33226322 0.08155287 0.15640433 0.83229377 0.83232155 0.15592822 0.58254100 0.58146110 0.15622887 0.58293777 0.33122619 0.15572151 0.33227844 0.58263677 0.15571332 0.83298549 0.33154601 0.15614600 0.33191856 0.83226311 0.15607991 0.08207790 0.08248037 0.15618242 0.08148051 0.83295941 0.15563565 0.83233048 0.08213160 0.15631607 0.41680058 0.41475363 0.23337782 0.41708057 0.16279727 0.23531116 0.16401867 0.41527720 0.23765326 0.66631882 0.16432676 0.23569187 0.16535065 0.66769079 0.23438386 0.91559169 0.91535370 0.23541655 0.91350077 0.66697184 0.23512298 0.66585644 0.91482206 0.23545741 0.16602471 0.16303578 0.23571539 0.91370920 0.41511161 0.23570482 0.91580204 0.16471426 0.23561427 0.66647356 0.41472930 0.23536817 0.41610297 0.91436342 0.23554765 0.41630181 0.66555643 0.23547217 0.16589211 0.91502300 0.23531164 0.66541434 0.66505133 0.23560987 0.49855779 0.36001114 0.32318325 0.41172361 0.51965410 0.31581169 0.25166701 0.44474184 0.32187891 0.08872940 0.54101392 0.31950513 0.40758137 0.44122804 0.32988779 0.16339257 0.44435833 0.31622741 0.55099558 0.45509929 0.40424964 0.29461713 0.58634976 0.42149354 0.42200084 0.45621775 0.41162148 position of ions in cartesian coordinates (Angst): 11.06393077 6.39215398 29.05000017 9.67886826 8.79124422 29.04809462 8.29383504 6.39248793 29.04915736 6.90700876 8.79300869 29.04536689 12.45071342 3.99090379 0.00319838 11.06477668 1.59168806 29.04951442 9.67944846 3.99061440 29.04757662 2.75012567 1.59193348 0.00459173 15.22114589 8.79322953 29.04536312 13.83515294 6.39163819 29.05119975 12.45018421 8.79171124 29.04730759 5.52053081 6.39230847 29.04827853 8.29358561 1.58968624 29.04867509 6.90692320 3.99019606 29.04807777 5.52054204 1.58993098 0.00199067 4.13412858 3.99031531 0.00308711 12.45069173 7.18964938 2.27991579 11.06664735 4.79058143 2.28073827 9.68009669 7.19036768 2.28191663 13.83947085 4.78903529 2.29043625 11.06455827 9.59046665 2.28072461 4.13731447 2.39305807 2.29465263 8.29568974 9.59245685 2.27888182 12.45905433 2.39390454 2.29016171 8.29417386 4.78962886 2.27465963 6.90825915 7.19211410 2.27434674 5.52109553 4.78976213 2.28039632 15.22212726 7.18923892 2.27577263 9.68159878 2.39036061 2.27968918 13.83666534 9.59256890 2.27891842 6.90435887 2.39108418 2.28020632 16.61024175 9.59517601 2.27525666 5.51241167 3.19106542 4.55366667 4.13784978 5.58492800 4.55223380 2.76566650 3.19511631 4.58103084 12.45038186 5.58690688 4.54286701 6.91067070 0.78876213 4.53684590 11.06895241 7.98745616 4.53857045 4.13585328 0.78303289 4.54392278 13.84149042 7.99156610 4.53009063 9.68187416 5.58292023 4.53882524 8.29910843 3.18028050 4.52408521 6.91375549 5.59420846 4.52384727 11.07313536 3.18335126 4.53641767 8.29355664 7.99100499 4.53449759 1.36721525 0.79193832 4.53747576 5.52083497 7.99769054 4.52159077 9.68325705 0.78858959 4.54135861 6.92019222 3.98227230 6.78018820 5.52658900 1.56310400 6.83635638 4.12052689 3.98729937 6.90440003 8.29834716 1.57778945 6.84741693 5.53453650 6.41085778 6.80941608 15.22529067 8.78880235 6.83941822 13.82521647 6.40395475 6.83088930 12.45355386 8.78369779 6.84060530 2.74448000 1.56539406 6.84810024 12.43135276 3.98570945 6.84779315 11.06649071 1.58151005 6.84516246 9.68815667 3.98203869 6.83801266 9.68201971 8.77929414 6.84322699 8.30497515 6.39036464 6.84103411 6.91161332 8.78562713 6.83637033 11.06406082 6.38551491 6.84503463 7.52316397 3.45666026 9.38925240 7.44541486 4.98947803 9.17509081 5.25561101 4.27020520 9.35135818 3.98281750 5.19456513 9.28239415 6.96473933 4.23646732 9.58403545 4.27479517 4.26652292 9.18716848 8.63165289 4.36965264 11.74442643 6.51679109 5.62985887 12.24540329 7.20770125 4.38039157 11.95859615 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4716 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217969E+04 (-0.2538430E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.237027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122305 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400568.46301526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75555576 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00001512 eigenvalues EBANDS = 2459.22459171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.96897186 eV energy without entropy = 4217.96895674 energy(sigma->0) = 4217.96896682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4323752E+04 (-0.3924699E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.237027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122305 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400568.46301526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75555576 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00423834 eigenvalues EBANDS = -1864.53144085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.78283748 eV energy without entropy = -105.78707581 energy(sigma->0) = -105.78425026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212329E+03 (-0.3005800E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.237027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122305 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400568.46301526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75555576 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01405069 eigenvalues EBANDS = -2185.77415683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.01574111 eV energy without entropy = -427.02979180 energy(sigma->0) = -427.02042467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8514001E+01 (-0.8409398E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.237027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122305 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400568.46301526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75555576 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01454773 eigenvalues EBANDS = -2194.28865483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.52974206 eV energy without entropy = -435.54428979 energy(sigma->0) = -435.53459130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2905173E+00 (-0.2897890E+00) number of electron 674.0000006 magnetization 69.8781224 augmentation part 188.3599844 magnetization 53.6237123 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.237027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10008E+02 rms(broyden)= 0.10008E+02 rms(prec ) = 0.10083E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122305 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400568.46301526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75555576 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01457100 eigenvalues EBANDS = -2194.57919543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.82025939 eV energy without entropy = -435.83483040 energy(sigma->0) = -435.82511640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4609210E+02 (-0.1080308E+02) number of electron 674.0000007 magnetization 67.1080954 augmentation part 199.4878602 magnetization 51.2021339 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.892533 electrons x Angstroem Tr[quadrupol] -14389.473971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023305 eV added-field ion interaction 45.210077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72856E+01 rms(broyden)= 0.72849E+01 rms(prec ) = 0.78298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.83897405 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399710.05285458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50606674 PAW double counting = 52120.55275950 -50412.58088367 entropy T*S EENTRO = 0.01129690 eigenvalues EBANDS = -2966.96219838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.72816167 eV energy without entropy = -389.73945856 energy(sigma->0) = -389.73192730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.4345843E+03 (-0.4617834E+02) number of electron 674.0000006 magnetization 65.5767603 augmentation part 180.9292181 magnetization 45.2895137 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.721816 electrons x Angstroem Tr[quadrupol] -14388.904631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.321849 eV added-field ion interaction -480.873022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15227E+02 rms(broyden)= 0.15226E+02 rms(prec ) = 0.20536E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 1.0584 0.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 871.45733118 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400564.56313047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.00661440 PAW double counting = 55997.70766251 -54322.27794491 entropy T*S EENTRO = 0.00797491 eigenvalues EBANDS = -1980.60965797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -824.31247258 eV energy without entropy = -824.32044749 energy(sigma->0) = -824.31513088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.3270509E+03 (-0.1178221E+02) number of electron 674.0000006 magnetization 62.7336711 augmentation part 195.7026470 magnetization 50.5077745 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.396300 electrons x Angstroem Tr[quadrupol] -14404.053446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.167993 eV added-field ion interaction 128.531130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91674E+01 rms(broyden)= 0.91670E+01 rms(prec ) = 0.10309E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 1.3928 0.3281 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1482.01533925 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400273.81249388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.62911290 PAW double counting = 57957.25139579 -56306.46405142 entropy T*S EENTRO = -0.00856907 eigenvalues EBANDS = -2529.83101143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.26160009 eV energy without entropy = -497.25303102 energy(sigma->0) = -497.25874373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.8043341E+02 (-0.6672024E+01) number of electron 674.0000007 magnetization 60.1504565 augmentation part 200.3341357 magnetization 49.4127457 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.227509 electrons x Angstroem Tr[quadrupol] -14378.966751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001514 eV added-field ion interaction -12.881753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57360E+01 rms(broyden)= 0.57358E+01 rms(prec ) = 0.76415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 1.6815 0.6623 0.3711 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.76893532 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399642.76801474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02337749 PAW double counting = 60730.52088534 -59109.79384538 entropy T*S EENTRO = -0.02115610 eigenvalues EBANDS = -2913.51705444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82819472 eV energy without entropy = -416.80703862 energy(sigma->0) = -416.82114269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) : 0.2319302E+02 (-0.4208235E+01) number of electron 674.0000007 magnetization 58.4370545 augmentation part 199.8232281 magnetization 43.6413721 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.547262 electrons x Angstroem Tr[quadrupol] -14408.714041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189826 eV added-field ion interaction -113.828039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44084E+01 rms(broyden)= 0.44080E+01 rms(prec ) = 0.63342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6878 1.8140 0.5751 0.5751 0.3517 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.63433741 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400342.97068020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26745997 PAW double counting = 61214.36092396 -59586.37319662 entropy T*S EENTRO = -0.02749818 eigenvalues EBANDS = -2098.48520091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63517679 eV energy without entropy = -393.60767861 energy(sigma->0) = -393.62601073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.8774586E+01 (-0.2343370E+01) number of electron 674.0000006 magnetization 56.7631650 augmentation part 199.4210194 magnetization 40.3776575 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.075572 electrons x Angstroem Tr[quadrupol] -14423.605818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033844 eV added-field ion interaction -38.436111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43353E+01 rms(broyden)= 0.43350E+01 rms(prec ) = 0.54021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6638 2.0905 0.6819 0.4299 0.4299 0.1243 0.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.18224660 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400590.03311869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.86579288 PAW double counting = 61699.20559019 -60072.80426900 entropy T*S EENTRO = -0.01655462 eigenvalues EBANDS = -1918.21895642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.86059127 eV energy without entropy = -384.84403665 energy(sigma->0) = -384.85507306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.1021749E+02 (-0.7626316E+00) number of electron 674.0000007 magnetization 55.7194761 augmentation part 200.4811274 magnetization 39.4341469 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.255696 electrons x Angstroem Tr[quadrupol] -14414.701723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction -12.189026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28103E+01 rms(broyden)= 0.28094E+01 rms(prec ) = 0.35445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6381 2.0615 0.5584 0.5584 0.4525 0.4525 0.1239 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.46126379 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400384.02243692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84906525 PAW double counting = 62437.94111482 -60820.50787394 entropy T*S EENTRO = 0.00811975 eigenvalues EBANDS = -2129.33103028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.64309975 eV energy without entropy = -374.65121950 energy(sigma->0) = -374.64580633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.1155467E+00 (-0.3455078E+00) number of electron 674.0000007 magnetization 55.0449597 augmentation part 200.8435531 magnetization 39.1089378 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.135497 electrons x Angstroem Tr[quadrupol] -14408.380988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction 5.246344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22387E+01 rms(broyden)= 0.22387E+01 rms(prec ) = 0.28180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6024 2.0698 0.5480 0.5480 0.1240 0.4632 0.4632 0.3658 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.89800964 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400234.90337663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22637270 PAW double counting = 62337.01403489 -60719.33211874 entropy T*S EENTRO = -0.00304512 eigenvalues EBANDS = -2294.38610754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.52755301 eV energy without entropy = -374.52450789 energy(sigma->0) = -374.52653797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) : 0.6800413E+00 (-0.1359768E+00) number of electron 674.0000007 magnetization 53.5278057 augmentation part 200.9030895 magnetization 37.6667717 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.247791 electrons x Angstroem Tr[quadrupol] -14404.144228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001796 eV added-field ion interaction 8.115622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14317E+01 rms(broyden)= 0.14317E+01 rms(prec ) = 0.16525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6326 2.1076 0.7919 0.7919 0.5274 0.4495 0.4495 0.1240 0.2572 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76602773 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400156.13593318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49609025 PAW double counting = 62334.73221297 -60717.11547890 entropy T*S EENTRO = -0.01573043 eigenvalues EBANDS = -2373.53337790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.84751169 eV energy without entropy = -373.83178126 energy(sigma->0) = -373.84226821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.4454653E+01 (-0.1378013E+00) number of electron 674.0000007 magnetization 51.4312032 augmentation part 201.0910482 magnetization 35.6399187 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.474233 electrons x Angstroem Tr[quadrupol] -14397.376726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006579 eV added-field ion interaction 15.532023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12604E+01 rms(broyden)= 0.12603E+01 rms(prec ) = 0.13994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 2.0773 0.9777 0.9777 0.5422 0.5422 0.3646 0.3646 0.1240 0.2447 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.17764630 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400023.38208256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73758586 PAW double counting = 62410.14904582 -60793.33864092 entropy T*S EENTRO = -0.00929781 eigenvalues EBANDS = -2513.59509934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.30216485 eV energy without entropy = -378.29286704 energy(sigma->0) = -378.29906558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.5331250E+01 (-0.1388487E+00) number of electron 674.0000007 magnetization 48.4002113 augmentation part 201.0032687 magnetization 33.1410374 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.768390 electrons x Angstroem Tr[quadrupol] -14395.120625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017273 eV added-field ion interaction 45.799585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12214E+01 rms(broyden)= 0.12214E+01 rms(prec ) = 0.14271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6685 1.8196 1.2451 1.2451 0.6638 0.6638 0.4115 0.4115 0.1240 0.3125 0.2647 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.43451435 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399974.30857334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49022835 PAW double counting = 62389.54249296 -60771.24337823 entropy T*S EENTRO = -0.01272967 eigenvalues EBANDS = -2596.49464720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63341500 eV energy without entropy = -383.62068532 energy(sigma->0) = -383.62917177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.6038948E+01 (-0.2353236E+00) number of electron 674.0000007 magnetization 46.4916589 augmentation part 200.5851887 magnetization 31.9322726 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.967969 electrons x Angstroem Tr[quadrupol] -14394.935212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027411 eV added-field ion interaction 66.359645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93429E+00 rms(broyden)= 0.93425E+00 rms(prec ) = 0.98747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 1.8368 1.8368 0.8819 0.6649 0.6649 0.6437 0.3689 0.3689 0.1240 0.2626 0.2289 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.98443641 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399976.19600407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.76720869 PAW double counting = 62295.98840238 -60674.58389030 entropy T*S EENTRO = -0.00549049 eigenvalues EBANDS = -2620.58570366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.67236325 eV energy without entropy = -389.66687276 energy(sigma->0) = -389.67053308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2410106E+01 (-0.6097437E-01) number of electron 674.0000007 magnetization 44.6730775 augmentation part 200.5120698 magnetization 30.5059256 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.093283 electrons x Angstroem Tr[quadrupol] -14394.462248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034968 eV added-field ion interaction 81.474461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64803E+00 rms(broyden)= 0.64801E+00 rms(prec ) = 0.66360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 1.9158 1.9158 0.8226 0.8226 0.6557 0.6557 0.4122 0.4122 0.3818 0.1240 0.2519 0.2462 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.09169469 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399962.99941247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04922481 PAW double counting = 62292.25299571 -60670.32483854 entropy T*S EENTRO = -0.01016114 eigenvalues EBANDS = -2650.10064975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.08246892 eV energy without entropy = -392.07230778 energy(sigma->0) = -392.07908187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.2373897E+01 (-0.3923649E-01) number of electron 674.0000007 magnetization 42.1683136 augmentation part 200.5423702 magnetization 28.5597481 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.166558 electrons x Angstroem Tr[quadrupol] -14393.003489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039813 eV added-field ion interaction 83.454576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66751E+00 rms(broyden)= 0.66750E+00 rms(prec ) = 0.72266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7060 2.1044 2.1044 0.8672 0.8672 0.6887 0.6887 0.6430 0.3997 0.3997 0.1240 0.3134 0.2575 0.2371 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.06696586 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399937.21260051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.23048141 PAW double counting = 62310.86229289 -60689.42841537 entropy T*S EENTRO = -0.01285243 eigenvalues EBANDS = -2677.92091546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.45636583 eV energy without entropy = -394.44351340 energy(sigma->0) = -394.45208168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.2733747E+01 (-0.6533416E-01) number of electron 674.0000007 magnetization 38.9702075 augmentation part 200.5186036 magnetization 26.2447754 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.185493 electrons x Angstroem Tr[quadrupol] -14392.243328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041116 eV added-field ion interaction 81.272084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70502E+00 rms(broyden)= 0.70501E+00 rms(prec ) = 0.79520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 2.3082 2.3082 1.0629 1.0629 0.6517 0.6517 0.6886 0.3888 0.3888 0.3706 0.1240 0.2865 0.2530 0.2277 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.88317063 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399927.68956757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.27504085 PAW double counting = 62281.01987423 -60659.63135860 entropy T*S EENTRO = -0.01348913 eigenvalues EBANDS = -2685.99246085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.19011265 eV energy without entropy = -397.17662353 energy(sigma->0) = -397.18561628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11959 total energy-change (2. order) :-0.3069474E+01 (-0.9172329E-01) number of electron 674.0000007 magnetization 34.3208269 augmentation part 200.4275189 magnetization 22.7752309 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.151593 electrons x Angstroem Tr[quadrupol] -14391.839997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038798 eV added-field ion interaction 61.768403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66094E+00 rms(broyden)= 0.66093E+00 rms(prec ) = 0.74105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 2.6113 2.6113 1.2146 1.2146 0.6422 0.6422 0.6140 0.6140 0.3926 0.3926 0.1240 0.3394 0.2533 0.2380 0.1899 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.38180717 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399936.03057723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10530443 PAW double counting = 62213.98736730 -60592.16398038 entropy T*S EENTRO = -0.01474872 eigenvalues EBANDS = -2659.48343688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.25958653 eV energy without entropy = -400.24483781 energy(sigma->0) = -400.25467029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12647 total energy-change (2. order) :-0.3920903E+01 (-0.1550741E+00) number of electron 674.0000007 magnetization 28.3500825 augmentation part 200.2697235 magnetization 18.4437941 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.031664 electrons x Angstroem Tr[quadrupol] -14392.649305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031138 eV added-field ion interaction 52.257599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54452E+00 rms(broyden)= 0.54451E+00 rms(prec ) = 0.60520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 4.3108 2.3314 1.3097 1.3097 0.6503 0.6503 0.6971 0.6971 0.3957 0.3957 0.4363 0.1240 0.3012 0.2562 0.2382 0.1899 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.87866350 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399958.88811437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.30972771 PAW double counting = 62104.41579475 -60481.77262639 entropy T*S EENTRO = -0.01624246 eigenvalues EBANDS = -2629.06636970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18048917 eV energy without entropy = -404.16424671 energy(sigma->0) = -404.17507502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13062 total energy-change (2. order) :-0.4500161E+01 (-0.1952921E+00) number of electron 674.0000007 magnetization 24.8346943 augmentation part 200.0761734 magnetization 17.2286392 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.805951 electrons x Angstroem Tr[quadrupol] -14394.027745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019003 eV added-field ion interaction 38.419751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61981E+00 rms(broyden)= 0.61980E+00 rms(prec ) = 0.73415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8706 5.0107 2.3798 1.3593 1.3593 0.6586 0.6586 0.6819 0.6819 0.5193 0.3938 0.3938 0.1240 0.2920 0.2920 0.2459 0.2360 0.1898 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.05295050 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399989.81760920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01681651 PAW double counting = 61986.32152844 -60363.03305692 entropy T*S EENTRO = -0.02493787 eigenvalues EBANDS = -2586.15501895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68064971 eV energy without entropy = -408.65571184 energy(sigma->0) = -408.67233709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.1745038E+01 (-0.6643625E-01) number of electron 674.0000007 magnetization 24.1755484 augmentation part 199.9673281 magnetization 18.2171259 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.697733 electrons x Angstroem Tr[quadrupol] -14397.010341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014243 eV added-field ion interaction 58.242311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58349E+00 rms(broyden)= 0.58348E+00 rms(prec ) = 0.66957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 4.9662 2.3577 1.3467 1.3467 0.6567 0.6567 0.6930 0.6930 0.5228 0.3937 0.3937 0.1240 0.3045 0.2834 0.2484 0.2366 0.1898 0.1953 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.88027072 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400022.16064733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69117639 PAW double counting = 61912.99404882 -60289.41321977 entropy T*S EENTRO = -0.02413786 eigenvalues EBANDS = -2574.35185656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42568780 eV energy without entropy = -410.40154994 energy(sigma->0) = -410.41764185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.4284401E+00 (-0.4462324E-02) number of electron 674.0000007 magnetization 25.0881347 augmentation part 199.9499841 magnetization 19.4579200 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.692386 electrons x Angstroem Tr[quadrupol] -14398.083491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014025 eV added-field ion interaction 70.190943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54958E+00 rms(broyden)= 0.54958E+00 rms(prec ) = 0.61750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 4.9866 2.3229 1.3245 1.3245 0.8019 0.6576 0.6576 0.7107 0.7107 0.5767 0.3928 0.3928 0.1240 0.3102 0.3102 0.2514 0.2371 0.1945 0.1898 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.82912069 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400030.02757397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29822843 PAW double counting = 61897.85237702 -60274.23169395 entropy T*S EENTRO = -0.02514967 eigenvalues EBANDS = -2578.50811424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85412790 eV energy without entropy = -410.82897823 energy(sigma->0) = -410.84574468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) : 0.2948903E+00 (-0.2727687E-02) number of electron 674.0000007 magnetization 27.6872077 augmentation part 199.9651860 magnetization 21.5466107 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.778058 electrons x Angstroem Tr[quadrupol] -14397.968020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017711 eV added-field ion interaction 85.840327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52004E+00 rms(broyden)= 0.52004E+00 rms(prec ) = 0.57039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 4.9858 2.0657 2.2896 1.2987 1.2987 0.6589 0.6589 0.7529 0.7529 0.6129 0.3942 0.3942 0.1240 0.3399 0.3399 0.2526 0.2526 0.2392 0.1992 0.1899 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.47481886 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400020.95611166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51653891 PAW double counting = 61917.98818475 -60294.38845557 entropy T*S EENTRO = -0.02731225 eigenvalues EBANDS = -2603.12557843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55923760 eV energy without entropy = -410.53192535 energy(sigma->0) = -410.55013352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12273 total energy-change (2. order) : 0.8444489E+00 (-0.1661057E-01) number of electron 674.0000007 magnetization 31.1634376 augmentation part 199.9932792 magnetization 23.5302743 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.944698 electrons x Angstroem Tr[quadrupol] -14397.301099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026109 eV added-field ion interaction 109.862443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44742E+00 rms(broyden)= 0.44742E+00 rms(prec ) = 0.47086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 5.1077 4.0837 2.2459 1.2932 1.2932 0.8524 0.8524 0.6571 0.6571 0.5911 0.5911 0.3930 0.3930 0.3706 0.1240 0.3078 0.2604 0.2487 0.2383 0.1899 0.1961 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1463.48853582 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399998.51641602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29123499 PAW double counting = 61964.27082759 -60340.64899269 entropy T*S EENTRO = -0.02257901 eigenvalues EBANDS = -2649.53607720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71478872 eV energy without entropy = -409.69220972 energy(sigma->0) = -409.70726239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.2508080E-01 (-0.1182644E-01) number of electron 674.0000007 magnetization 33.8132505 augmentation part 200.0199168 magnetization 24.6273167 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.974552 electrons x Angstroem Tr[quadrupol] -14393.934792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027786 eV added-field ion interaction 78.441768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57824E+00 rms(broyden)= 0.57823E+00 rms(prec ) = 0.66457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 5.4772 5.0807 2.2853 1.3102 1.3102 0.8673 0.8673 0.6546 0.6546 0.5954 0.5954 0.3933 0.3933 0.4218 0.1240 0.3003 0.3003 0.2512 0.2385 0.2345 0.1900 0.1958 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.06618521 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399971.70400053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57509278 PAW double counting = 62010.19306125 -60386.76920802 entropy T*S EENTRO = -0.01097677 eigenvalues EBANDS = -2645.04870122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73986952 eV energy without entropy = -409.72889275 energy(sigma->0) = -409.73621060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) : 0.9021750E+00 (-0.4868965E-02) number of electron 674.0000007 magnetization 25.0667548 augmentation part 200.0388824 magnetization 15.1180426 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.021603 electrons x Angstroem Tr[quadrupol] -14392.043191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030533 eV added-field ion interaction 63.940361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63666E+00 rms(broyden)= 0.63666E+00 rms(prec ) = 0.71722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 6.6925 2.2122 1.8498 1.8498 1.3859 1.3859 0.8814 0.8814 0.6540 0.6540 0.6699 0.5284 0.5284 0.3925 0.3925 0.1240 0.3230 0.3230 0.2545 0.2465 0.2378 0.1899 0.1960 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.56203030 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399955.54489341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63898696 PAW double counting = 62030.85389508 -60407.45711298 entropy T*S EENTRO = -0.00979799 eigenvalues EBANDS = -2646.83948024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83769450 eV energy without entropy = -408.82789651 energy(sigma->0) = -408.83442851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14961 total energy-change (2. order) :-0.2396784E+01 (-0.8196868E-01) number of electron 674.0000007 magnetization 17.0628757 augmentation part 199.9586966 magnetization 10.5952207 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.671304 electrons x Angstroem Tr[quadrupol] -14397.191139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013184 eV added-field ion interaction 62.044968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70834E+00 rms(broyden)= 0.70833E+00 rms(prec ) = 0.83036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 9.5205 2.2437 2.2437 2.2517 1.4639 1.4639 0.9477 0.9477 0.6521 0.6521 0.6721 0.5489 0.5489 0.3916 0.3916 0.1240 0.3243 0.3243 0.2592 0.2482 0.2482 0.2370 0.1899 0.1960 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.68398642 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400024.24298854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28800124 PAW double counting = 61938.65932143 -60315.35066694 entropy T*S EENTRO = -0.02440778 eigenvalues EBANDS = -2576.20640253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23447892 eV energy without entropy = -411.21007114 energy(sigma->0) = -411.22634299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15210 total energy-change (2. order) :-0.1393440E+01 (-0.8234523E-01) number of electron 674.0000007 magnetization 8.3224207 augmentation part 199.8858017 magnetization 5.2044584 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.275226 electrons x Angstroem Tr[quadrupol] -14401.841264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002216 eV added-field ion interaction 27.901190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67389E+00 rms(broyden)= 0.67386E+00 rms(prec ) = 0.73228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 12.3662 2.5046 2.5046 2.2616 1.4772 1.4772 0.9695 0.9695 0.6519 0.6519 0.5994 0.5994 0.5689 0.3918 0.3918 0.1240 0.3446 0.3446 0.3124 0.2550 0.2474 0.2377 0.1960 0.1899 0.1712 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.55117591 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400105.89706986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03174411 PAW double counting = 61830.69334759 -60207.34772466 entropy T*S EENTRO = -0.00418724 eigenvalues EBANDS = -2460.61388241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62791877 eV energy without entropy = -412.62373153 energy(sigma->0) = -412.62652303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14837 total energy-change (2. order) :-0.2033395E+01 (-0.5291047E-01) number of electron 674.0000007 magnetization 3.3356585 augmentation part 199.8457104 magnetization 2.0074895 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.260145 electrons x Angstroem Tr[quadrupol] -14406.701685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001980 eV added-field ion interaction -15.505831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40149E+00 rms(broyden)= 0.40147E+00 rms(prec ) = 0.42977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 14.0703 2.5239 2.5239 2.2153 1.4833 1.4833 0.9459 0.9459 0.6519 0.6519 0.6518 0.6518 0.5348 0.3930 0.3930 0.1240 0.3700 0.3481 0.3168 0.2722 0.2525 0.2433 0.2382 0.1899 0.1960 0.1701 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.14439173 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400188.75567425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13097638 PAW double counting = 61739.02471727 -60115.57670513 entropy T*S EENTRO = 0.01434447 eigenvalues EBANDS = -2334.60204222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66131397 eV energy without entropy = -414.67565844 energy(sigma->0) = -414.66609546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12619 total energy-change (2. order) :-0.7372342E+00 (-0.1348322E-01) number of electron 674.0000007 magnetization 3.4023870 augmentation part 199.8550883 magnetization 2.9434225 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.423578 electrons x Angstroem Tr[quadrupol] -14409.581154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005249 eV added-field ion interaction -32.830047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35978E+00 rms(broyden)= 0.35977E+00 rms(prec ) = 0.38001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 14.4242 2.4911 2.4911 2.1490 1.5320 1.5320 0.9142 0.9142 0.6517 0.6517 0.6409 0.6409 0.5682 0.4567 0.4567 0.3911 0.3911 0.1240 0.3517 0.3071 0.3071 0.2545 0.2469 0.2379 0.1899 0.1960 0.1714 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.81690632 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400230.75284736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44028676 PAW double counting = 61722.99022348 -60099.74269229 entropy T*S EENTRO = 0.00615431 eigenvalues EBANDS = -2275.11525720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39854821 eV energy without entropy = -415.40470252 energy(sigma->0) = -415.40059964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.1286275E+00 (-0.1579160E-02) number of electron 674.0000007 magnetization 4.0665992 augmentation part 199.8693300 magnetization 3.6684390 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.400046 electrons x Angstroem Tr[quadrupol] -14409.500772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004682 eV added-field ion interaction -34.586904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33376E+00 rms(broyden)= 0.33376E+00 rms(prec ) = 0.36186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 15.7264 2.5978 2.5978 1.9971 1.6852 1.6852 0.9137 0.9137 0.8891 0.8891 0.6525 0.6525 0.5949 0.5636 0.5636 0.3919 0.3919 0.3823 0.1240 0.3380 0.3121 0.2592 0.2477 0.2477 0.2375 0.1899 0.1960 0.1710 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.06061627 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400228.12626017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28004034 PAW double counting = 61750.23919367 -60127.29714473 entropy T*S EENTRO = 0.00683562 eigenvalues EBANDS = -2275.64913450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52717572 eV energy without entropy = -415.53401134 energy(sigma->0) = -415.52945426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11618 total energy-change (2. order) :-0.4274638E+00 (-0.4684973E-02) number of electron 674.0000007 magnetization 3.6505378 augmentation part 199.9114324 magnetization 3.1437374 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.401598 electrons x Angstroem Tr[quadrupol] -14409.325856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004718 eV added-field ion interaction -35.919309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30570E+00 rms(broyden)= 0.30569E+00 rms(prec ) = 0.33691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 17.2839 2.6328 2.6328 1.9194 1.9194 1.6985 1.0921 1.0921 0.8657 0.8657 0.6519 0.6519 0.5724 0.5724 0.5624 0.4618 0.3921 0.3921 0.1240 0.3444 0.3100 0.2918 0.2534 0.2471 0.2376 0.1899 0.1960 0.2034 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.72817472 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400217.67940733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73958644 PAW double counting = 61796.65361759 -60174.30195412 entropy T*S EENTRO = 0.00422720 eigenvalues EBANDS = -2284.05756174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95463947 eV energy without entropy = -415.95886667 energy(sigma->0) = -415.95604853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11574 total energy-change (2. order) :-0.3596309E+00 (-0.4121930E-02) number of electron 674.0000007 magnetization 2.5451137 augmentation part 199.9582940 magnetization 2.1358144 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.450183 electrons x Angstroem Tr[quadrupol] -14409.731634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005929 eV added-field ion interaction -40.264822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24759E+00 rms(broyden)= 0.24759E+00 rms(prec ) = 0.27648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 18.5835 2.5656 2.5656 2.0915 2.0915 1.5207 1.1811 1.1811 0.8690 0.8690 0.6518 0.6518 0.6122 0.6122 0.5092 0.5092 0.3919 0.3919 0.1240 0.3455 0.3455 0.3124 0.2617 0.2538 0.2455 0.2381 0.1899 0.1960 0.1776 0.1708 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.38145101 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400213.20628054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21503863 PAW double counting = 61828.54005912 -60206.74413774 entropy T*S EENTRO = 0.00584497 eigenvalues EBANDS = -2283.46492363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31427040 eV energy without entropy = -416.32011537 energy(sigma->0) = -416.31621872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.2118489E+00 (-0.2070472E-02) number of electron 674.0000007 magnetization 1.8243224 augmentation part 199.9959910 magnetization 1.6171098 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.498297 electrons x Angstroem Tr[quadrupol] -14410.245122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007264 eV added-field ion interaction -44.568173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19619E+00 rms(broyden)= 0.19619E+00 rms(prec ) = 0.22900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 20.1142 2.4584 2.4584 2.2166 2.2166 1.4408 1.3255 1.3255 0.9082 0.9082 0.6526 0.6526 0.6768 0.6768 0.5745 0.4974 0.4974 0.3913 0.3913 0.1240 0.3601 0.3078 0.3078 0.2553 0.2377 0.2477 0.2450 0.1899 0.1960 0.1709 0.1723 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.07676515 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400210.99974762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86057151 PAW double counting = 61837.04250534 -60215.57062089 entropy T*S EENTRO = 0.00331117 eigenvalues EBANDS = -2280.89758172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52611927 eV energy without entropy = -416.52943044 energy(sigma->0) = -416.52722299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10489 total energy-change (2. order) :-0.1911943E+00 (-0.1334474E-02) number of electron 674.0000007 magnetization 1.5317743 augmentation part 200.0388744 magnetization 1.4618165 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.497271 electrons x Angstroem Tr[quadrupol] -14410.288287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007234 eV added-field ion interaction -42.992739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18314E+00 rms(broyden)= 0.18314E+00 rms(prec ) = 0.22278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 21.1215 2.3887 2.3887 2.2516 2.2516 1.5334 1.4331 1.4331 0.9322 0.9322 0.6533 0.6533 0.7398 0.7398 0.5947 0.5459 0.5459 0.3918 0.3918 0.3937 0.1240 0.3364 0.3089 0.3007 0.2549 0.2469 0.2391 0.2391 0.1899 0.1960 0.1711 0.1716 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.65222905 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400197.39459894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53091911 PAW double counting = 61839.83157131 -60218.55787641 entropy T*S EENTRO = 0.00348792 eigenvalues EBANDS = -2295.74172343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71731360 eV energy without entropy = -416.72080152 energy(sigma->0) = -416.71847624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.9958605E-01 (-0.1444926E-02) number of electron 674.0000007 magnetization 1.5106730 augmentation part 200.0815022 magnetization 1.4909757 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.447078 electrons x Angstroem Tr[quadrupol] -14409.696955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005848 eV added-field ion interaction -37.319269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16572E+00 rms(broyden)= 0.16572E+00 rms(prec ) = 0.20652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 21.3277 2.3462 2.3462 2.3539 2.3539 1.7487 1.3973 1.3973 0.9700 0.9700 0.8397 0.8397 0.6528 0.6528 0.5716 0.5716 0.5367 0.4948 0.3918 0.3918 0.1240 0.3420 0.3256 0.3166 0.2825 0.2548 0.2462 0.2385 0.2395 0.1899 0.1960 0.1713 0.1713 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.32708583 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400171.80983519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28776289 PAW double counting = 61840.31852732 -60219.14522863 entropy T*S EENTRO = 0.00282612 eigenvalues EBANDS = -2326.75671576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81689965 eV energy without entropy = -416.81972577 energy(sigma->0) = -416.81784169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.6047542E-01 (-0.8853582E-03) number of electron 674.0000007 magnetization 1.6116868 augmentation part 200.1019714 magnetization 1.5750776 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.385311 electrons x Angstroem Tr[quadrupol] -14408.903404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004343 eV added-field ion interaction -31.013685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14042E+00 rms(broyden)= 0.14042E+00 rms(prec ) = 0.17466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 21.4198 2.5445 2.5445 2.3258 2.3258 1.9887 1.2957 1.2957 1.1030 1.1030 0.8706 0.8706 0.6523 0.6523 0.5871 0.5871 0.5134 0.5134 0.3916 0.3916 0.4067 0.3581 0.1240 0.3036 0.3036 0.2760 0.2543 0.2468 0.2380 0.2380 0.1899 0.1960 0.1713 0.1713 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.63417419 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400147.22364142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13710866 PAW double counting = 61842.02796503 -60220.85185313 entropy T*S EENTRO = 0.00245068 eigenvalues EBANDS = -2357.56225687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87737507 eV energy without entropy = -416.87982575 energy(sigma->0) = -416.87819196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.1105997E+00 (-0.1003279E-02) number of electron 674.0000007 magnetization 1.7385913 augmentation part 200.1217542 magnetization 1.6469418 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.297424 electrons x Angstroem Tr[quadrupol] -14407.967397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002588 eV added-field ion interaction -17.727822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10688E+00 rms(broyden)= 0.10688E+00 rms(prec ) = 0.12965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 21.5295 2.6707 2.6707 2.3218 2.3218 2.2217 1.2713 1.2713 1.1756 1.1756 0.8812 0.8812 0.6524 0.6524 0.6070 0.6070 0.5405 0.5116 0.5116 0.3916 0.3916 0.1240 0.3602 0.3179 0.3179 0.2967 0.2541 0.2482 0.2407 0.2391 0.2346 0.1899 0.1960 0.1713 0.1713 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.92179226 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400115.48203977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92582026 PAW double counting = 61845.09429550 -60223.90011078 entropy T*S EENTRO = 0.00229783 eigenvalues EBANDS = -2402.50870782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98797474 eV energy without entropy = -416.99027257 energy(sigma->0) = -416.98874068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.1313526E+00 (-0.6362190E-03) number of electron 674.0000007 magnetization 1.8156700 augmentation part 200.1391866 magnetization 1.6689595 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.208993 electrons x Angstroem Tr[quadrupol] -14406.950412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001278 eV added-field ion interaction -9.962717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92304E-01 rms(broyden)= 0.92302E-01 rms(prec ) = 0.11043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 21.6817 2.7593 2.7593 2.3238 2.3238 2.4269 1.3492 1.3492 1.1750 1.1750 0.8704 0.8704 0.6525 0.6525 0.6488 0.6488 0.5750 0.5473 0.5473 0.3917 0.3917 0.3803 0.1240 0.3454 0.3060 0.3060 0.2701 0.2549 0.2458 0.2386 0.2386 0.1960 0.1899 0.1713 0.1713 0.1671 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68820703 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400088.98660059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71402266 PAW double counting = 61849.07987030 -60227.89133711 entropy T*S EENTRO = 0.00222761 eigenvalues EBANDS = -2436.68439501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11932734 eV energy without entropy = -417.12155495 energy(sigma->0) = -417.12006987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.1054394E+00 (-0.5875462E-03) number of electron 674.0000007 magnetization 1.7827053 augmentation part 200.1589879 magnetization 1.5809156 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.130566 electrons x Angstroem Tr[quadrupol] -14405.711061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction -6.224098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68850E-01 rms(broyden)= 0.68848E-01 rms(prec ) = 0.75537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 21.7355 2.9179 2.9179 2.3239 2.3239 2.4469 1.4580 1.4580 1.1484 1.1484 0.8538 0.8538 0.6526 0.6526 0.7174 0.7174 0.5647 0.5647 0.5471 0.4641 0.3917 0.3917 0.1240 0.3568 0.3256 0.3134 0.2993 0.2578 0.2526 0.2470 0.2377 0.2377 0.1899 0.1960 0.1713 0.1713 0.1670 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42760550 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400060.73003723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52136547 PAW double counting = 61854.34005755 -60233.18215288 entropy T*S EENTRO = 0.00203499 eigenvalues EBANDS = -2468.56231795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22476676 eV energy without entropy = -417.22680175 energy(sigma->0) = -417.22544509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.1018625E+00 (-0.3994299E-03) number of electron 674.0000007 magnetization 1.6328860 augmentation part 200.1725551 magnetization 1.3990911 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.063040 electrons x Angstroem Tr[quadrupol] -14404.575037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.005097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55860E-01 rms(broyden)= 0.55858E-01 rms(prec ) = 0.57279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 21.6786 3.3687 3.3687 2.3311 2.3311 2.0874 1.7178 1.7178 1.1834 1.1834 0.8530 0.8530 0.8476 0.8476 0.6525 0.6525 0.6066 0.6066 0.5431 0.5431 0.3917 0.3917 0.4015 0.1240 0.3421 0.3106 0.3106 0.2942 0.2548 0.2472 0.2472 0.2377 0.2377 0.1899 0.1960 0.1713 0.1713 0.1669 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64698870 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -400036.04865558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34984611 PAW double counting = 61860.21027189 -60239.08466257 entropy T*S EENTRO = 0.00211869 eigenvalues EBANDS = -2496.36121433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32662931 eV energy without entropy = -417.32874800 energy(sigma->0) = -417.32733554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12208 total energy-change (2. order) :-0.1027351E-02 (-0.8721755E-03) number of electron 674.0000007 magnetization 1.0355662 augmentation part 200.1917539 magnetization 0.7722870 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.055583 electrons x Angstroem Tr[quadrupol] -14402.607356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 1.654603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53724E-01 rms(broyden)= 0.53721E-01 rms(prec ) = 0.56151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.9805 4.2778 3.3250 2.3558 2.3558 2.2735 2.2735 1.4661 1.2469 1.2469 0.9133 0.9133 0.8595 0.8595 0.6526 0.6526 0.6413 0.6413 0.5415 0.5415 0.5225 0.3917 0.3917 0.1240 0.3656 0.3473 0.3090 0.3090 0.2855 0.2545 0.2469 0.2452 0.2375 0.2375 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30671526 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399994.69827302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24745037 PAW double counting = 61876.87275259 -60255.84498180 entropy T*S EENTRO = 0.00177085 eigenvalues EBANDS = -2542.17176868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32765666 eV energy without entropy = -417.32942751 energy(sigma->0) = -417.32824694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2733363E-01 (-0.6892784E-03) number of electron 674.0000007 magnetization 0.3932823 augmentation part 200.2058871 magnetization 0.2138050 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.122064 electrons x Angstroem Tr[quadrupol] -14401.172420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 3.269424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43908E-01 rms(broyden)= 0.43906E-01 rms(prec ) = 0.47281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 22.5004 5.6596 2.6275 2.6036 2.6036 2.3619 2.3619 1.4049 1.2697 1.2697 0.9997 0.9997 0.8628 0.8628 0.6526 0.6526 0.7633 0.6182 0.6182 0.5452 0.5452 0.3917 0.3917 0.4004 0.1240 0.3481 0.3381 0.3086 0.3040 0.2776 0.2546 0.2455 0.2452 0.2374 0.2374 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92119078 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399963.70896017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14531531 PAW double counting = 61887.21734075 -60266.27683469 entropy T*S EENTRO = 0.00138236 eigenvalues EBANDS = -2574.61310241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35499029 eV energy without entropy = -417.35637265 energy(sigma->0) = -417.35545108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.1064860E+00 (-0.5689889E-03) number of electron 674.0000007 magnetization 0.3070168 augmentation part 200.2110556 magnetization 0.2636435 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.129741 electrons x Angstroem Tr[quadrupol] -14400.814231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction 3.475073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30809E-01 rms(broyden)= 0.30807E-01 rms(prec ) = 0.33771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 22.5273 6.4561 2.3593 2.3593 2.5893 2.5893 2.4124 1.2856 1.2856 1.1672 1.1672 1.0946 1.0946 0.8673 0.8673 0.6526 0.6526 0.6028 0.6028 0.5458 0.5458 0.5622 0.3917 0.3917 0.3916 0.1240 0.3469 0.3229 0.3053 0.3053 0.2760 0.2545 0.2460 0.2441 0.2373 0.2373 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.12678242 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399954.49950225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02128933 PAW double counting = 61885.08724639 -60264.15890680 entropy T*S EENTRO = 0.00132339 eigenvalues EBANDS = -2583.99838660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46147634 eV energy without entropy = -417.46279973 energy(sigma->0) = -417.46191747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.7754855E-01 (-0.3952086E-03) number of electron 674.0000007 magnetization 0.3101992 augmentation part 200.2092956 magnetization 0.2904257 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.136911 electrons x Angstroem Tr[quadrupol] -14400.468753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 3.667108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24567E-01 rms(broyden)= 0.24567E-01 rms(prec ) = 0.27692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 22.5106 7.5555 2.3606 2.3606 2.5316 2.5316 2.1627 1.7804 1.7804 1.2460 1.2460 1.0192 1.0192 0.8647 0.8647 0.6526 0.6526 0.6405 0.6405 0.6081 0.5424 0.5424 0.3917 0.3917 0.4235 0.1240 0.3518 0.3518 0.3095 0.3095 0.2990 0.2723 0.2546 0.2457 0.2445 0.2372 0.2372 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31876175 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399948.46802232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95059936 PAW double counting = 61885.22100515 -60264.27605545 entropy T*S EENTRO = 0.00138902 eigenvalues EBANDS = -2590.24538017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53902488 eV energy without entropy = -417.54041391 energy(sigma->0) = -417.53948789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.6676869E-01 (-0.4789055E-03) number of electron 674.0000007 magnetization 0.1659279 augmentation part 200.2044352 magnetization 0.1424732 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.161004 electrons x Angstroem Tr[quadrupol] -14400.204634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000758 eV added-field ion interaction 11.037725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24040E-01 rms(broyden)= 0.24039E-01 rms(prec ) = 0.27566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 22.7247 8.2785 2.6910 2.6910 2.3597 2.3597 2.0938 2.0938 1.8030 1.2493 1.2493 1.0382 1.0382 0.8639 0.8639 0.6526 0.6526 0.6874 0.6874 0.5466 0.5466 0.5685 0.5685 0.3917 0.3917 0.3932 0.1240 0.3498 0.3370 0.3051 0.3051 0.2924 0.2678 0.2543 0.2464 0.2438 0.2373 0.2373 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.68916875 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399940.65744243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89744175 PAW double counting = 61887.50990191 -60266.54096901 entropy T*S EENTRO = 0.00119917 eigenvalues EBANDS = -2605.46377150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60579358 eV energy without entropy = -417.60699274 energy(sigma->0) = -417.60619330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.3679143E-01 (-0.1691962E-03) number of electron 674.0000007 magnetization 0.0372690 augmentation part 200.2009632 magnetization 0.0373434 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.155275 electrons x Angstroem Tr[quadrupol] -14399.924570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000705 eV added-field ion interaction 7.865276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19049E-01 rms(broyden)= 0.19048E-01 rms(prec ) = 0.20625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 23.0206 7.8336 2.8257 2.2271 2.2271 1.9612 1.9612 1.8899 1.2124 1.2124 0.8985 0.8985 0.8405 0.8405 0.6480 0.6480 0.5590 0.5590 0.5065 0.5065 0.4161 0.3718 0.3718 0.1362 0.3173 0.3032 0.3032 0.2961 0.1655 0.1672 0.1714 0.1714 0.1932 0.1971 0.2768 0.2520 0.2367 0.2380 0.2460 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51677276 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399938.58119202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86648334 PAW double counting = 61886.38031157 -60265.39913004 entropy T*S EENTRO = 0.00125576 eigenvalues EBANDS = -2604.38576416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64258501 eV energy without entropy = -417.64384077 energy(sigma->0) = -417.64300359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.1041852E-01 (-0.1223592E-03) number of electron 674.0000007 magnetization 0.1010915 augmentation part 200.1912003 magnetization 0.1277182 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.120280 electrons x Angstroem Tr[quadrupol] -14400.103921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction 5.016031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11737E-01 rms(broyden)= 0.11734E-01 rms(prec ) = 0.13851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 22.8364 8.8622 2.7863 2.2398 2.2398 2.1351 2.1351 1.6179 1.2254 1.2254 0.9104 0.9104 0.8877 0.8877 0.6598 0.6598 0.5606 0.5606 0.5470 0.5033 0.5033 0.3990 0.1413 0.3707 0.3540 0.1656 0.1671 0.1712 0.1712 0.1933 0.1973 0.3112 0.2999 0.2999 0.2957 0.2721 0.2526 0.2367 0.2382 0.2472 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66781045 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399945.96529733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88148944 PAW double counting = 61877.86846036 -60256.81338776 entropy T*S EENTRO = 0.00129907 eigenvalues EBANDS = -2594.25205553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65300352 eV energy without entropy = -417.65430259 energy(sigma->0) = -417.65343655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3131286E-01 (-0.6085732E-04) number of electron 674.0000007 magnetization 0.0864128 augmentation part 200.1883828 magnetization 0.0941357 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.118076 electrons x Angstroem Tr[quadrupol] -14399.948844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction 4.571810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12639E-01 rms(broyden)= 0.12638E-01 rms(prec ) = 0.16710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 22.8565 9.4784 2.7885 2.2348 2.2348 2.3036 2.3036 1.4477 1.4477 1.2530 1.2530 0.8834 0.8834 0.8008 0.8008 0.6357 0.6357 0.5603 0.5603 0.5330 0.5330 0.4241 0.4119 0.3740 0.1445 0.3486 0.1712 0.1712 0.1658 0.1671 0.1936 0.1976 0.3005 0.3005 0.3089 0.2939 0.2737 0.2368 0.2383 0.2466 0.2466 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22360449 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399943.95658454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85172812 PAW double counting = 61878.76127065 -60257.70191026 entropy T*S EENTRO = 0.00136195 eigenvalues EBANDS = -2595.82246457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68431638 eV energy without entropy = -417.68567833 energy(sigma->0) = -417.68477036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.4818760E-01 (-0.7175981E-04) number of electron 674.0000007 magnetization -0.0537249 augmentation part 200.1862582 magnetization -0.0531039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.107320 electrons x Angstroem Tr[quadrupol] -14399.919569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 4.155321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11972E-01 rms(broyden)= 0.11972E-01 rms(prec ) = 0.15885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 23.0413 9.9752 2.8630 2.2251 2.2251 2.4923 2.4923 1.7021 1.7021 1.2221 1.2221 0.8933 0.8933 0.8175 0.8175 0.6506 0.6506 0.6200 0.5571 0.5571 0.4989 0.4989 0.4205 0.1428 0.3748 0.3668 0.1654 0.1671 0.1708 0.1708 0.1934 0.1973 0.3360 0.2992 0.2992 0.3028 0.2905 0.2732 0.2363 0.2385 0.2467 0.2467 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80718683 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399944.12621830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80697713 PAW double counting = 61877.49690668 -60256.43169398 entropy T*S EENTRO = 0.00138575 eigenvalues EBANDS = -2595.24572586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73250398 eV energy without entropy = -417.73388972 energy(sigma->0) = -417.73296589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.3895024E-01 (-0.3952533E-04) number of electron 674.0000007 magnetization -0.0510796 augmentation part 200.1867276 magnetization -0.0305891 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.092537 electrons x Angstroem Tr[quadrupol] -14400.008628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 3.859031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10356E-01 rms(broyden)= 0.10356E-01 rms(prec ) = 0.13716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 22.9444 10.6439 2.2410 2.2410 2.9028 2.6036 2.6036 1.7470 1.7470 1.2788 1.2788 0.8905 0.8905 0.9190 0.9190 0.6869 0.6869 0.5486 0.5486 0.5864 0.5864 0.5070 0.5070 0.4042 0.3642 0.3642 0.1473 0.1702 0.1702 0.1665 0.1658 0.1939 0.1980 0.3184 0.2989 0.2989 0.3012 0.2825 0.2723 0.2362 0.2379 0.2465 0.2465 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51098298 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399946.06024972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76941548 PAW double counting = 61874.97395708 -60253.91140998 entropy T*S EENTRO = 0.00143821 eigenvalues EBANDS = -2593.01426605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77145422 eV energy without entropy = -417.77289242 energy(sigma->0) = -417.77193362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.1884145E-01 (-0.1859587E-04) number of electron 674.0000007 magnetization 0.0096530 augmentation part 200.1872849 magnetization 0.0273350 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.087680 electrons x Angstroem Tr[quadrupol] -14400.175733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 6.534143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78522E-02 rms(broyden)= 0.78520E-02 rms(prec ) = 0.10119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 19.9803 7.8579 2.2910 2.2910 2.2779 2.2779 2.2389 1.7088 1.1886 1.1886 0.8930 0.8930 0.8714 0.8714 0.6974 0.6309 0.6309 0.5477 0.5477 0.4915 0.4104 0.4104 0.1237 0.3806 0.3399 0.1682 0.1682 0.1676 0.1710 0.3105 0.3000 0.3000 0.1965 0.2170 0.2823 0.2724 0.2363 0.2463 0.2463 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18612076 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399947.25928321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75188139 PAW double counting = 61875.24809338 -60254.19770540 entropy T*S EENTRO = 0.00140222 eigenvalues EBANDS = -2594.47948259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79029567 eV energy without entropy = -417.79169789 energy(sigma->0) = -417.79076308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.1885126E-02 (-0.1113781E-04) number of electron 674.0000007 magnetization 0.0372151 augmentation part 200.1876285 magnetization 0.0421049 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.080920 electrons x Angstroem Tr[quadrupol] -14400.173689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction 5.064632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80921E-02 rms(broyden)= 0.80918E-02 rms(prec ) = 0.11764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 19.9721 8.6824 2.3029 2.3029 2.4707 2.4707 2.2941 1.7725 1.1927 1.1927 0.8926 0.8926 0.8517 0.8517 0.8540 0.6689 0.6308 0.5510 0.5510 0.5286 0.4275 0.4101 0.4101 0.1228 0.3665 0.3299 0.1711 0.1687 0.1687 0.1674 0.3032 0.3032 0.2957 0.1965 0.2151 0.2767 0.2598 0.2366 0.2446 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71664316 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399948.57661533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75161805 PAW double counting = 61876.40352100 -60255.36601311 entropy T*S EENTRO = 0.00136771 eigenvalues EBANDS = -2591.68138007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79218080 eV energy without entropy = -417.79354851 energy(sigma->0) = -417.79263670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9918 total energy-change (2. order) :-0.9562185E-02 (-0.1353913E-04) number of electron 674.0000007 magnetization 0.0393630 augmentation part 200.1870207 magnetization 0.0367916 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.071964 electrons x Angstroem Tr[quadrupol] -14400.237789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction 4.289389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46285E-02 rms(broyden)= 0.46282E-02 rms(prec ) = 0.60575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 19.9998 9.5123 2.3441 2.3441 2.4927 2.4927 2.4612 1.7662 1.1908 1.1908 0.9026 0.9026 0.9764 0.9764 0.8379 0.6593 0.6314 0.6314 0.5663 0.5663 0.4330 0.4112 0.4112 0.1187 0.3884 0.3502 0.1672 0.1672 0.1709 0.1709 0.1966 0.2141 0.3164 0.3031 0.3031 0.2910 0.2760 0.2367 0.2496 0.2468 0.2465 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94143964 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399950.42468645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74560833 PAW double counting = 61876.25175247 -60255.21519845 entropy T*S EENTRO = 0.00138925 eigenvalues EBANDS = -2589.06072556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80174298 eV energy without entropy = -417.80313223 energy(sigma->0) = -417.80220606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8937 total energy-change (2. order) :-0.3602169E-02 (-0.6726376E-05) number of electron 674.0000007 magnetization 0.0186351 augmentation part 200.1865770 magnetization 0.0123000 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.068493 electrons x Angstroem Tr[quadrupol] -14400.306552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 4.491221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39846E-02 rms(broyden)= 0.39841E-02 rms(prec ) = 0.46812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 20.0829 9.9918 2.3984 2.3984 2.5069 2.5106 2.5106 1.8277 1.1704 1.1704 1.1717 0.8629 0.8629 0.8665 0.8665 0.8009 0.7144 0.5776 0.5297 0.5297 0.5322 0.0408 0.4181 0.4181 0.4030 0.3794 0.3379 0.1666 0.1666 0.1709 0.1709 0.1963 0.2059 0.3177 0.3031 0.3031 0.2870 0.2732 0.2367 0.2498 0.2435 0.2435 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14328633 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399951.50782995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74413914 PAW double counting = 61875.92315618 -60254.88371639 entropy T*S EENTRO = 0.00141740 eigenvalues EBANDS = -2588.18447565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80534515 eV energy without entropy = -417.80676255 energy(sigma->0) = -417.80581762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) :-0.9333935E-03 (-0.2113363E-05) number of electron 674.0000007 magnetization 0.0133919 augmentation part 200.1863793 magnetization 0.0092304 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.067134 electrons x Angstroem Tr[quadrupol] -14400.333188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 4.802745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22171E-02 rms(broyden)= 0.22169E-02 rms(prec ) = 0.25023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 20.1531 10.3728 2.3706 2.3706 2.5701 2.5127 2.5127 1.8682 1.3754 1.1933 1.1933 0.8670 0.8670 0.8825 0.8825 0.8534 0.6781 0.5279 0.5279 0.5598 0.5396 0.5396 0.0826 0.4590 0.4372 0.3990 0.3742 0.1664 0.1664 0.1703 0.1703 0.1963 0.2067 0.3378 0.3164 0.3023 0.3023 0.2868 0.2713 0.2367 0.2443 0.2443 0.2482 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.45481530 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399951.75930357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74384642 PAW double counting = 61875.79958533 -60254.75866790 entropy T*S EENTRO = 0.00141367 eigenvalues EBANDS = -2588.24664557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80627854 eV energy without entropy = -417.80769222 energy(sigma->0) = -417.80674977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7220 total energy-change (2. order) :-0.7591823E-03 (-0.2099541E-05) number of electron 674.0000007 magnetization 0.0148499 augmentation part 200.1865111 magnetization 0.0115821 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.065554 electrons x Angstroem Tr[quadrupol] -14400.372254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 5.276411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15329E-02 rms(broyden)= 0.15325E-02 rms(prec ) = 0.17776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 14.0788 10.4388 2.9943 2.1474 2.1474 2.3479 1.8375 1.8375 1.7328 0.9575 0.9575 0.7964 0.7964 0.7545 0.7545 0.7127 0.6150 0.5465 0.5465 0.4781 0.0737 0.3996 0.4002 0.3738 0.3485 0.1664 0.1664 0.1702 0.1702 0.2027 0.3225 0.3065 0.2999 0.2805 0.2700 0.2345 0.2496 0.2371 0.2460 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92848785 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399952.04359899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74354240 PAW double counting = 61875.81846403 -60254.77755792 entropy T*S EENTRO = 0.00141324 eigenvalues EBANDS = -2588.43646611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80703773 eV energy without entropy = -417.80845096 energy(sigma->0) = -417.80750881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7311 total energy-change (2. order) :-0.7726004E-03 (-0.2245547E-05) number of electron 674.0000007 magnetization 0.0050608 augmentation part 200.1868391 magnetization 0.0023082 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.062656 electrons x Angstroem Tr[quadrupol] -14400.309938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 3.360677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10315E-02 rms(broyden)= 0.10311E-02 rms(prec ) = 0.11435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 14.3667 10.4196 3.4628 2.1901 2.1901 2.2661 2.0229 1.7936 1.7936 0.9941 0.9941 0.8196 0.8196 0.7610 0.7610 0.7396 0.5722 0.5722 0.5422 0.5422 0.0738 0.4607 0.4002 0.3785 0.3785 0.1702 0.1702 0.1663 0.1663 0.3377 0.2034 0.3122 0.3051 0.2946 0.2787 0.2702 0.2337 0.2372 0.2498 0.2460 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01276462 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399952.57648886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74322909 PAW double counting = 61875.80706542 -60254.76692257 entropy T*S EENTRO = 0.00141134 eigenvalues EBANDS = -2585.98754716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80781033 eV energy without entropy = -417.80922167 energy(sigma->0) = -417.80828077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6340 total energy-change (2. order) :-0.3167692E-03 (-0.6478623E-06) number of electron 674.0000007 magnetization -0.0038816 augmentation part 200.1870027 magnetization -0.0044573 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.061482 electrons x Angstroem Tr[quadrupol] -14400.292389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 2.563972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67004E-03 rms(broyden)= 0.66949E-03 rms(prec ) = 0.77036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 14.6747 10.3528 3.7680 2.1959 2.1959 2.2417 2.2417 1.7964 1.7964 0.8224 0.8224 0.9962 0.9962 0.8379 0.7849 0.7351 0.7351 0.6085 0.5403 0.5403 0.4836 0.0752 0.4140 0.4005 0.3698 0.3668 0.1663 0.1663 0.1701 0.1701 0.2035 0.3262 0.3036 0.3036 0.2303 0.2369 0.2497 0.2460 0.2432 0.2647 0.2717 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21606359 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399952.96943992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74315959 PAW double counting = 61875.70593601 -60254.66611978 entropy T*S EENTRO = 0.00142295 eigenvalues EBANDS = -2584.79782732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80812710 eV energy without entropy = -417.80955005 energy(sigma->0) = -417.80860141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5116 total energy-change (2. order) :-0.2659999E-03 (-0.4039584E-06) number of electron 674.0000007 magnetization -0.0065629 augmentation part 200.1870262 magnetization -0.0053701 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060718 electrons x Angstroem Tr[quadrupol] -14400.298587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.350957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58122E-03 rms(broyden)= 0.58060E-03 rms(prec ) = 0.74619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 14.5976 10.3465 3.9851 2.2218 2.2218 2.3427 2.3427 1.8019 1.8019 1.1245 1.0075 1.0075 0.8256 0.8256 0.7609 0.7609 0.7427 0.5978 0.5354 0.5354 0.0709 0.4892 0.4834 0.4049 0.3967 0.3666 0.3666 0.1701 0.1701 0.1664 0.1664 0.2021 0.3254 0.3030 0.3030 0.2797 0.2294 0.2711 0.2599 0.2369 0.2496 0.2459 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.00305196 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.28304056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74326499 PAW double counting = 61875.67289217 -60254.63317322 entropy T*S EENTRO = 0.00141407 eigenvalues EBANDS = -2584.27148028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80839310 eV energy without entropy = -417.80980716 energy(sigma->0) = -417.80886445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.2088645E-03 (-0.2917727E-06) number of electron 674.0000007 magnetization -0.0028940 augmentation part 200.1869662 magnetization -0.0013034 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060257 electrons x Angstroem Tr[quadrupol] -14400.304761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 2.333112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48200E-03 rms(broyden)= 0.48127E-03 rms(prec ) = 0.51743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 14.6973 10.3361 4.2657 2.2247 2.2247 2.4467 2.4467 1.8188 1.8188 1.3236 1.0097 1.0097 0.8262 0.8262 0.7811 0.7811 0.7374 0.6576 0.6112 0.5452 0.5452 0.0687 0.4839 0.4066 0.3984 0.3685 0.3685 0.1664 0.1664 0.1706 0.1695 0.2001 0.3262 0.3054 0.3054 0.2998 0.2803 0.2711 0.2300 0.2594 0.2369 0.2497 0.2460 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98520839 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.43282581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74341638 PAW double counting = 61875.62190261 -60254.58149126 entropy T*S EENTRO = 0.00141815 eigenvalues EBANDS = -2584.10490822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80860196 eV energy without entropy = -417.81002011 energy(sigma->0) = -417.80907468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4250 total energy-change (2. order) :-0.1548230E-03 (-0.2240072E-06) number of electron 674.0000007 magnetization 0.0000171 augmentation part 200.1869440 magnetization 0.0006533 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.059751 electrons x Angstroem Tr[quadrupol] -14400.320092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 2.491772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48922E-03 rms(broyden)= 0.48851E-03 rms(prec ) = 0.65878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 10.6155 9.1159 4.4469 2.3261 2.3261 1.9718 1.5685 1.2220 1.2220 1.3787 1.0862 0.6131 0.6131 0.8835 0.7496 0.7496 0.7634 0.7634 0.5634 0.4858 0.4858 0.0684 0.4089 0.3893 0.3609 0.1907 0.1708 0.1661 0.1661 0.3251 0.3123 0.3003 0.2297 0.2804 0.2732 0.2712 0.2516 0.2390 0.2464 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14386961 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.59127119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74367963 PAW double counting = 61875.61713859 -60254.57641079 entropy T*S EENTRO = 0.00141423 eigenvalues EBANDS = -2584.10585464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80875678 eV energy without entropy = -417.81017101 energy(sigma->0) = -417.80922819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3537 total energy-change (2. order) :-0.7332316E-04 (-0.1096114E-06) number of electron 674.0000007 magnetization 0.0025000 augmentation part 200.1869001 magnetization 0.0025793 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.059312 electrons x Angstroem Tr[quadrupol] -14400.336214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.650438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42142E-03 rms(broyden)= 0.42061E-03 rms(prec ) = 0.59039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2180 10.6228 9.1224 4.5972 2.3957 2.3957 1.9579 1.7413 1.2441 1.2441 1.3890 1.0649 1.0135 0.6143 0.6143 0.8309 0.7567 0.7567 0.6482 0.6482 0.0674 0.4969 0.4969 0.4189 0.4055 0.1704 0.1662 0.1662 0.1885 0.3737 0.3567 0.3247 0.3119 0.2967 0.2301 0.2805 0.2734 0.2713 0.2530 0.2392 0.2471 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30253728 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.75091651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74396219 PAW double counting = 61875.61129398 -60254.57045895 entropy T*S EENTRO = 0.00141560 eigenvalues EBANDS = -2584.10534148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80883011 eV energy without entropy = -417.81024571 energy(sigma->0) = -417.80930197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3274 total energy-change (2. order) :-0.3561145E-04 (-0.6934904E-07) number of electron 674.0000007 magnetization 0.0004206 augmentation part 200.1868739 magnetization -0.0000592 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.059069 electrons x Angstroem Tr[quadrupol] -14400.349996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.815827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26032E-03 rms(broyden)= 0.25901E-03 rms(prec ) = 0.34375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 10.8622 8.7642 4.9023 2.4896 2.4896 1.9587 1.9587 1.2633 1.2633 1.3739 1.2325 1.0297 0.6221 0.6221 0.7883 0.7883 0.7845 0.7242 0.7242 0.5290 0.4877 0.4877 0.0723 0.4099 0.3908 0.3591 0.1704 0.1663 0.1663 0.1875 0.3250 0.3121 0.2991 0.2904 0.2301 0.2388 0.2451 0.2451 0.2526 0.2627 0.2759 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46792703 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.85866450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74417397 PAW double counting = 61875.62718284 -60254.58637836 entropy T*S EENTRO = 0.00141655 eigenvalues EBANDS = -2584.16320102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80886572 eV energy without entropy = -417.81028226 energy(sigma->0) = -417.80933790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3253 total energy-change (2. order) :-0.3608191E-04 (-0.5442327E-07) number of electron 674.0000007 magnetization 0.0000017 augmentation part 200.1869017 magnetization -0.0000909 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.058787 electrons x Angstroem Tr[quadrupol] -14400.371697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 3.153157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23510E-03 rms(broyden)= 0.23365E-03 rms(prec ) = 0.33716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2264 10.7448 9.3690 5.0259 2.5473 2.5473 2.0055 2.0055 1.2650 1.2650 1.4112 1.2813 1.0354 0.6435 0.6435 0.8005 0.8005 0.7440 0.7440 0.6981 0.5462 0.5233 0.4795 0.4795 0.0734 0.4106 0.3878 0.3544 0.1702 0.1663 0.1663 0.1849 0.3250 0.3129 0.2988 0.2906 0.2286 0.2286 0.2759 0.2712 0.2400 0.2441 0.2528 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80525863 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.93498335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74416430 PAW double counting = 61875.60868364 -60254.56803999 entropy T*S EENTRO = 0.00141510 eigenvalues EBANDS = -2584.42407791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80890180 eV energy without entropy = -417.81031690 energy(sigma->0) = -417.80937350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2812 total energy-change (2. order) :-0.8422619E-05 (-0.2614908E-07) number of electron 674.0000007 magnetization 0.0000017 augmentation part 200.1869017 magnetization -0.0000909 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.058641 electrons x Angstroem Tr[quadrupol] -14400.383411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 3.320325 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97242703 Ewald energy TEWEN = 350086.00804447 -Hartree energ DENC = -399953.99367549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74421084 PAW double counting = 61875.60814870 -60254.56765512 entropy T*S EENTRO = 0.00141734 eigenvalues EBANDS = -2584.53246131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80891022 eV energy without entropy = -417.81032756 energy(sigma->0) = -417.80938267 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9363 2 -73.9325 3 -73.9388 4 -73.9278 5 -73.9382 6 -73.9146 7 -73.9329 8 -73.9377 9 -73.9129 10 -73.9302 11 -73.9289 12 -73.9296 13 -73.9158 14 -73.9247 15 -73.9320 16 -73.9208 17 -74.4430 18 -74.4397 19 -74.4479 20 -74.4335 21 -74.4392 22 -74.4366 23 -74.4392 24 -74.4165 25 -74.4463 26 -74.4512 27 -74.4330 28 -74.4187 29 -74.4582 30 -74.4470 31 -74.4136 32 -74.4522 33 -74.4300 34 -74.4105 35 -74.4481 36 -74.4262 37 -74.4180 38 -74.4267 39 -74.4272 40 -74.4206 41 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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) -37.64893 E6 (eV) : -19.8965 E8 (eV) : -17.7525 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385754.33638384977.17027************ -257.55209 227.35620 156.63814 Hartree395910.74638395294.63053************ -122.21884 163.45861 178.52561 E(xc) -2990.75794 -2991.35587 -3010.52286 -0.54157 0.23482 -0.18195 Local ************************799709.37207 353.53418 -385.69513 -342.03780 n-local 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of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.929E+00 0.451E+00 0.287E+04 0.930E+00 -.432E+00 -.286E+04 -.350E-02 -.154E-01 -.107E+01 -.228E-03 -.808E-03 -.911E-03 -.141E+00 -.108E+01 0.287E+04 0.143E+00 0.108E+01 -.287E+04 -.857E-03 -.530E-02 -.107E+01 -.311E-03 -.119E-02 -.234E-02 -.441E+00 -.247E+00 0.287E+04 0.436E+00 0.257E+00 -.287E+04 0.607E-02 -.765E-02 -.109E+01 0.568E-03 -.161E-03 -.128E-02 -.474E+00 -.132E+01 0.287E+04 0.463E+00 0.132E+01 -.287E+04 0.104E-01 -.217E-02 -.114E+01 0.311E-03 -.645E-03 -.208E-02 -.869E+00 0.354E+00 0.286E+04 0.863E+00 -.375E+00 -.286E+04 0.270E-02 0.185E-01 -.109E+01 -.635E-03 0.834E-03 -.124E-02 -.194E+01 -.926E+00 0.287E+04 0.186E+01 0.888E+00 -.286E+04 0.677E-01 0.342E-01 -.112E+01 0.291E-03 0.733E-03 -.167E-02 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-.147E+01 0.323E-04 -.289E-03 0.206E-02 ----------------------------------------------------------------------------------------------- -.233E+02 0.363E+01 0.229E+02 -.583E-12 -.227E-12 0.155E-10 0.233E+02 -.363E+01 -.226E+02 -.268E-03 0.133E-04 -.273E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06393 6.39215 29.05000 -0.002344 0.002331 -0.094568 9.67887 8.79124 29.04809 0.000864 -0.003455 -0.090524 8.29384 6.39249 29.04916 0.001646 0.001574 -0.099956 6.90701 8.79301 29.04537 -0.000440 0.000791 -0.110012 12.45071 3.99090 0.00320 -0.004188 -0.002027 -0.088130 11.06478 1.59169 29.04951 -0.010704 -0.003238 -0.109196 9.67945 3.99061 29.04758 -0.001103 -0.002631 -0.109907 2.75013 1.59193 0.00459 -0.004376 -0.001252 -0.089727 15.22115 8.79323 29.04536 -0.000384 0.011076 -0.104157 13.83515 6.39164 29.05120 -0.001760 0.007707 -0.091349 12.45018 8.79171 29.04731 0.000275 0.001385 -0.106149 5.52053 6.39231 29.04828 0.002757 0.004729 -0.095120 8.29359 1.58969 29.04868 0.009506 -0.002771 -0.109593 6.90692 3.99020 29.04808 0.005972 -0.000585 -0.089437 5.52054 1.58993 0.00199 0.005432 -0.003837 -0.091846 4.13413 3.99032 0.00309 0.000360 0.000131 -0.104013 12.45069 7.18965 2.27992 -0.002782 -0.011039 0.088807 11.06665 4.79058 2.28074 0.006986 0.006711 0.080117 9.68010 7.19037 2.28192 0.001004 -0.001763 0.103274 13.83947 4.78904 2.29044 0.026331 -0.020260 0.146230 11.06456 9.59047 2.28072 -0.010782 -0.002019 0.086731 4.13731 2.39306 2.29465 -0.013473 0.025979 0.128739 8.29569 9.59246 2.27888 0.010845 0.001187 0.080277 12.45905 2.39390 2.29016 0.040841 0.021270 0.115245 8.29417 4.78963 2.27466 0.007580 0.012740 0.073054 6.90826 7.19211 2.27435 0.009523 0.002212 0.078645 5.52110 4.78976 2.28040 -0.030424 -0.013416 0.123015 15.22213 7.18924 2.27577 0.001565 -0.033704 0.097540 9.68160 2.39036 2.27969 0.011771 -0.013511 0.080667 13.83667 9.59257 2.27892 0.010929 0.009121 0.077972 6.90436 2.39108 2.28021 -0.029704 0.010005 0.091200 16.61024 9.59518 2.27526 0.000247 0.008537 0.074567 5.51241 3.19107 4.55367 -0.017582 -0.004668 -0.018131 4.13785 5.58493 4.55223 0.000718 0.005745 -0.006918 2.76567 3.19512 4.58103 0.010185 0.010660 0.015116 12.45038 5.58691 4.54287 0.001418 0.001454 0.011811 6.91067 0.78876 4.53685 0.003054 0.007476 0.005761 11.06895 7.98746 4.53857 0.004872 0.007527 0.003902 4.13585 0.78303 4.54392 0.001019 0.007625 0.011514 13.84149 7.99157 4.53009 0.001939 0.002851 0.009959 9.68187 5.58292 4.53883 0.003469 0.001443 -0.003886 8.29911 3.18028 4.52409 -0.002338 0.007307 0.014215 6.91376 5.59421 4.52385 -0.004350 -0.001402 0.014379 11.07314 3.18335 4.53642 -0.005150 0.006380 0.012727 8.29356 7.99100 4.53450 -0.000445 0.004266 0.005469 1.36722 0.79194 4.53748 -0.003996 0.003070 0.005075 5.52083 7.99769 4.52159 -0.003976 -0.001302 0.011949 9.68326 0.78859 4.54136 -0.000716 0.004095 0.005004 6.92019 3.98227 6.78019 0.021067 -0.000444 -0.070675 5.52659 1.56310 6.83636 -0.000364 0.022338 -0.005897 4.12053 3.98730 6.90440 0.019235 -0.011276 -0.021078 8.29835 1.57779 6.84742 -0.005133 0.023860 -0.004001 5.53454 6.41086 6.80942 0.001099 -0.016367 0.010667 15.22529 8.78880 6.83942 -0.000471 0.008427 -0.017677 13.82522 6.40395 6.83089 0.001741 -0.000962 -0.002730 12.45355 8.78370 6.84061 0.000024 0.005656 -0.015248 2.74448 1.56539 6.84810 0.000029 0.008020 -0.005385 12.43135 3.98571 6.84779 0.003564 0.002189 -0.012432 11.06649 1.58151 6.84516 -0.011253 0.004333 -0.013864 9.68816 3.98204 6.83801 -0.037989 0.011150 0.009062 9.68202 8.77929 6.84323 -0.004199 0.003384 -0.017809 8.30498 6.39036 6.84103 -0.027479 -0.028059 0.023198 6.91161 8.78563 6.83637 -0.003200 -0.001259 -0.018059 11.06406 6.38551 6.84503 -0.004729 0.006265 -0.017947 7.52316 3.45666 9.38925 0.064590 -0.162918 -0.118122 7.44541 4.98948 9.17509 0.126381 0.228399 -0.157042 5.25561 4.27021 9.35136 0.066678 -0.030525 -0.027897 3.98282 5.19457 9.28239 -0.051519 0.062941 0.030627 6.96474 4.23647 9.58404 -0.271796 -0.059856 -0.217464 4.27480 4.26652 9.18717 -0.178130 -0.169341 -0.099985 8.63165 4.36965 11.74443 0.712442 0.265902 0.166707 6.51679 5.62986 12.24540 0.363180 -0.144166 -0.204136 7.20770 4.38039 11.95860 -0.813862 -0.102197 0.766848 ----------------------------------------------------------------------------------- total drift: -0.000118 0.000137 -0.002928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4578402634 eV energy without entropy= -455.4592576050 energy(sigma->0) = -455.45831271 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.216 7.202 7.794 4 0.375 0.215 7.204 7.794 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.795 7 0.376 0.215 7.203 7.794 8 0.376 0.216 7.202 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.216 7.203 7.794 16 0.377 0.215 7.203 7.795 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.365 0.273 7.198 7.837 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.839 24 0.365 0.273 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.365 0.274 7.198 7.838 28 0.365 0.274 7.200 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.197 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.836 34 0.365 0.272 7.198 7.835 35 0.365 0.273 7.192 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 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 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.374 0.223 7.216 7.813 50 0.374 0.212 7.210 7.797 51 0.353 0.231 7.175 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.216 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.158 0.626 0.353 2.137 66 1.152 0.634 0.350 2.137 67 1.145 0.694 0.341 2.180 68 1.169 0.626 0.350 2.146 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.626 0.000 0.780 72 0.155 0.622 0.000 0.778 73 0.522 0.694 0.114 1.331 -------------------------------------------------- tot 29.45 21.47 462.35 513.27 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): 6173.841 User time (sec): 4871.744 System time (sec): 1302.097 Elapsed time (sec): 6179.402 Maximum memory used (kb): 220436. Average memory used (kb): N/A Minor page faults: 274416 Major page faults: 0 Voluntary context switches: 3193