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 2024.09.23 22:49:49 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 2.78 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78 23 2.79 5 0.915 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 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 4 2.77 13 2.77 8 2.77 9 2.77 32 2.78 29 2.78 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 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78 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 28 2.79 30 2.79 32 2.79 10 0.915 0.666 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 10 2.77 9 2.77 4 2.77 16 2.77 3 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.665 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 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 2.78 27 2.79 31 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 2.79 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 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.77 10 2.78 1 2.79 11 2.79 18 0.749 0.499 0.078- 41 2.77 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 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 24 2.77 36 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 16 2.79 5 2.79 35 2.79 10 2.79 21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 19 2.77 39 2.77 30 2.77 31 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 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77 35 2.79 16 2.79 8 2.79 15 2.79 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 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.79 6 2.80 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.78 14 2.78 3 2.78 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 32 2.77 27 2.77 25 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 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 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.79 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78 24 2.78 6 2.78 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77 32 2.77 13 2.78 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 25 2.77 21 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.79 13 2.79 32 0.999 0.999 0.078- 47 2.76 29 2.77 23 2.77 46 2.77 48 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.78 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 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78 47 2.78 28 2.79 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.77 41 2.77 38 2.77 18 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- 42 2.77 30 2.77 21 2.77 31 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 36 2.77 21 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 38 2.77 21 2.77 23 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 2.77 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 2.77 43 2.77 36 2.77 42 2.77 19 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 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 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 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 62 2.81 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 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 32 2.77 29 2.77 37 2.77 30 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 39 2.79 49 2.79 37 2.79 33 2.80 51 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 0.913 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 59 2.76 61 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 0.667 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 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 63 2.77 53 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 0.498 0.360 0.323- 69 0.97 66 1.54 67 2.41 49 2.73 66 0.412 0.519 0.316- 69 0.96 65 1.54 67 2.31 49 2.65 67 0.251 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71 68 0.089 0.540 0.319- 70 0.96 67 1.57 51 2.67 69 0.408 0.442 0.330- 66 0.96 65 0.97 70 0.163 0.445 0.316- 68 0.96 67 0.99 71 0.550 0.454 0.404- 72 0.298 0.582 0.421- 73 0.419 0.461 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) 0.665051710 0.665734080 0.999962390 0.415184160 0.915606550 0.999894620 0.415176600 0.665770320 0.999935440 0.165083530 0.915785830 0.999808630 0.915180480 0.415649650 0.000154600 0.915119420 0.165774150 0.999952070 0.665232950 0.415619110 0.999885180 0.165147140 0.165796960 0.000203080 0.914986090 0.915793080 0.999806160 0.915036720 0.665671640 0.000003260 0.665126840 0.915649010 0.999874440 0.165043900 0.665746200 0.999903530 0.665247080 0.165563830 0.999923110 0.415173800 0.415573670 0.999894120 0.415119180 0.165590390 0.000114040 0.165078250 0.415585140 0.000157580 0.748596860 0.748810480 0.078432640 0.748694180 0.498921800 0.078464910 0.498662370 0.748873210 0.078495240 0.998827010 0.498800690 0.078769670 0.498564500 0.998843640 0.078461610 0.248580220 0.249191840 0.078923520 0.248694240 0.999048580 0.078400570 0.999060590 0.249290430 0.078775070 0.498677840 0.498813600 0.078258110 0.248552080 0.749050290 0.078244690 0.248578330 0.498867250 0.078432480 0.998568980 0.748801010 0.078284610 0.748736880 0.248971390 0.078428800 0.748469700 0.999046460 0.078403130 0.498267410 0.249011450 0.078441180 0.998517210 0.999320780 0.078277730 0.331036330 0.332350900 0.156756430 0.082376450 0.581662730 0.156701950 0.083052730 0.332752160 0.157686950 0.832031950 0.581869140 0.156370940 0.582234950 0.082134800 0.156165490 0.582424840 0.831878240 0.156225450 0.332257480 0.081536340 0.156408010 0.832282330 0.832315080 0.155929790 0.582529280 0.581452570 0.156237440 0.582938340 0.331209620 0.155719340 0.332272540 0.582637920 0.155711130 0.832987410 0.331532290 0.156148120 0.331911570 0.832252990 0.156084050 0.082076230 0.082472770 0.156187860 0.081474310 0.832959460 0.155635120 0.832324260 0.082122780 0.156320220 0.416756360 0.414752760 0.233411470 0.417082070 0.162764320 0.235317570 0.163967370 0.415297230 0.237671490 0.666330320 0.164288880 0.235697050 0.165321720 0.667714590 0.234378540 0.915585690 0.915341340 0.235426590 0.913486670 0.666971780 0.235126730 0.665846910 0.914813480 0.235467170 0.166017870 0.163023520 0.235723710 0.913693250 0.415105390 0.235715310 0.915807090 0.164705850 0.235623990 0.666519610 0.414710870 0.235366590 0.416098050 0.914356480 0.235558590 0.416304640 0.665593580 0.235465310 0.165884740 0.915023110 0.235321660 0.665412620 0.665039090 0.235620650 0.498260770 0.360477330 0.323196880 0.411767450 0.518826130 0.315977470 0.251491380 0.444837930 0.321873950 0.089332500 0.540457760 0.319462140 0.408294210 0.441660560 0.329816920 0.163019630 0.445387110 0.316308720 0.550232750 0.454451850 0.404195880 0.298102170 0.582248840 0.421224490 0.419301120 0.460757360 0.411578020 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) 0.66505171 0.66573408 0.99996239 0.41518416 0.91560655 0.99989462 0.41517660 0.66577032 0.99993544 0.16508353 0.91578583 0.99980863 0.91518048 0.41564965 0.00015460 0.91511942 0.16577415 0.99995207 0.66523295 0.41561911 0.99988518 0.16514714 0.16579696 0.00020308 0.91498609 0.91579308 0.99980616 0.91503672 0.66567164 0.00000326 0.66512684 0.91564901 0.99987444 0.16504390 0.66574620 0.99990353 0.66524708 0.16556383 0.99992311 0.41517380 0.41557367 0.99989412 0.41511918 0.16559039 0.00011404 0.16507825 0.41558514 0.00015758 0.74859686 0.74881048 0.07843264 0.74869418 0.49892180 0.07846491 0.49866237 0.74887321 0.07849524 0.99882701 0.49880069 0.07876967 0.49856450 0.99884364 0.07846161 0.24858022 0.24919184 0.07892352 0.24869424 0.99904858 0.07840057 0.99906059 0.24929043 0.07877507 0.49867784 0.49881360 0.07825811 0.24855208 0.74905029 0.07824469 0.24857833 0.49886725 0.07843248 0.99856898 0.74880101 0.07828461 0.74873688 0.24897139 0.07842880 0.74846970 0.99904646 0.07840313 0.49826741 0.24901145 0.07844118 0.99851721 0.99932078 0.07827773 0.33103633 0.33235090 0.15675643 0.08237645 0.58166273 0.15670195 0.08305273 0.33275216 0.15768695 0.83203195 0.58186914 0.15637094 0.58223495 0.08213480 0.15616549 0.58242484 0.83187824 0.15622545 0.33225748 0.08153634 0.15640801 0.83228233 0.83231508 0.15592979 0.58252928 0.58145257 0.15623744 0.58293834 0.33120962 0.15571934 0.33227254 0.58263792 0.15571113 0.83298741 0.33153229 0.15614812 0.33191157 0.83225299 0.15608405 0.08207623 0.08247277 0.15618786 0.08147431 0.83295946 0.15563512 0.83232426 0.08212278 0.15632022 0.41675636 0.41475276 0.23341147 0.41708207 0.16276432 0.23531757 0.16396737 0.41529723 0.23767149 0.66633032 0.16428888 0.23569705 0.16532172 0.66771459 0.23437854 0.91558569 0.91534134 0.23542659 0.91348667 0.66697178 0.23512673 0.66584691 0.91481348 0.23546717 0.16601787 0.16302352 0.23572371 0.91369325 0.41510539 0.23571531 0.91580709 0.16470585 0.23562399 0.66651961 0.41471087 0.23536659 0.41609805 0.91435648 0.23555859 0.41630464 0.66559358 0.23546531 0.16588474 0.91502311 0.23532166 0.66541262 0.66503909 0.23562065 0.49826077 0.36047733 0.32319688 0.41176745 0.51882613 0.31597747 0.25149138 0.44483793 0.32187395 0.08933250 0.54045776 0.31946214 0.40829421 0.44166056 0.32981692 0.16301963 0.44538711 0.31630872 0.55023275 0.45445185 0.40419588 0.29810217 0.58224884 0.42122449 0.41930112 0.46075736 0.41157802 position of ions in cartesian coordinates (Angst): 11.06382517 6.39207035 29.05131770 9.67872418 8.79123010 29.04934882 8.29368575 6.39241831 29.05053474 6.90687738 8.79295147 29.04685060 12.45064729 3.99087546 0.00449150 11.06479802 1.59168662 29.05101788 9.67933477 3.99058223 29.04907456 2.75005693 1.59190563 0.00589996 15.22101213 8.79302108 29.04677884 13.83503780 6.39147083 0.00009471 12.45004901 8.79163778 29.04876254 5.52035586 6.39218673 29.04960767 8.29332252 1.58966723 29.05017652 6.90670213 3.99014594 29.04933429 5.52032678 1.58992224 0.00331314 4.13398140 3.99025607 0.00457808 12.45061174 7.18973148 2.27865724 11.06644535 4.79041609 2.27959476 9.67996082 7.19033378 2.28047592 13.83897161 4.78925325 2.28844878 11.06457429 9.59043410 2.27949889 4.13736646 2.39262465 2.29291849 8.29542383 9.59240184 2.27772553 12.45841367 2.39357127 2.28860566 8.29393943 4.78937720 2.27358673 6.90799473 7.19203402 2.27319684 5.52140862 4.78989232 2.27865259 15.22197509 7.18964055 2.27435661 9.68133119 2.39050800 2.27854568 13.83637253 9.59238148 2.27779991 6.90462334 2.39089263 2.27890535 16.61014490 9.59501537 2.27415673 5.51253717 3.19107944 4.55415213 4.13771762 5.58485618 4.55256936 2.76539221 3.19493215 4.58118598 12.45021727 5.58683804 4.54295272 6.91049071 0.78862032 4.53698390 11.06876116 7.98730964 4.53872588 4.13569801 0.78287418 4.54402969 13.84132772 7.99150398 4.53013625 9.68169693 5.58283832 4.53907422 8.29902290 3.18012140 4.52402217 6.91369645 5.59421951 4.52378365 11.07308059 3.18321953 4.53647926 8.29342304 7.99090782 4.53461787 1.36715460 0.79186535 4.53763380 5.52076651 7.99769102 4.52157537 9.68313920 0.78850490 4.54147918 6.91969714 3.98226394 6.78116581 5.52642297 1.56278763 6.83654261 4.12006917 3.98749169 6.90492966 8.29826467 1.57742575 6.84756742 5.53434769 6.41108629 6.80926152 15.22515564 8.78868368 6.83970990 13.82505981 6.40395418 6.83099825 12.45340064 8.78361541 6.84088885 2.74433620 1.56527635 6.84834195 12.43114144 3.98564973 6.84809791 11.06650008 1.58142930 6.84544485 9.68856505 3.98186173 6.83796676 9.68192669 8.77922751 6.84354482 8.30521247 6.39072134 6.84083481 6.91153222 8.78562818 6.83666143 11.06397390 6.38539738 6.84534781 7.52245524 3.46113640 9.38964838 7.44131110 4.98152825 9.17990712 5.25419649 4.27112781 9.35121408 3.98642097 5.18922514 9.28114519 6.97504017 4.24062018 9.58197650 4.27636341 4.27640078 9.18953073 8.61960642 4.36343622 11.74286457 6.53269614 5.59048374 12.23758674 7.20293483 4.42397881 11.95733353 -------------------------------------------------------------------------------------------------------- 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 4715 (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) : 0.4224111E+04 (-0.2538921E+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] -14409.020183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010973 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122912 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400632.51106574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21627574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00049956 eigenvalues EBANDS = 2455.20447350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.11132260 eV energy without entropy = 4224.11182216 energy(sigma->0) = 4224.11148912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329163E+04 (-0.3931574E+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] -14409.020183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010973 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122912 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400632.51106574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21627574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00141414 eigenvalues EBANDS = -1873.96064533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.05188253 eV energy without entropy = -105.05329667 energy(sigma->0) = -105.05235391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3215637E+03 (-0.3011207E+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] -14409.020183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010973 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122912 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400632.51106574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21627574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00811064 eigenvalues EBANDS = -2195.53099798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.61553868 eV energy without entropy = -426.62364932 energy(sigma->0) = -426.61824223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8494169E+01 (-0.8351067E+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] -14409.020183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010973 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122912 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400632.51106574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21627574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01558724 eigenvalues EBANDS = -2204.03264347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10970758 eV energy without entropy = -435.12529481 energy(sigma->0) = -435.11490332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2929178E+00 (-0.2921436E+00) number of electron 674.0000006 magnetization 69.8790056 augmentation part 188.3931885 magnetization 53.6243659 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14409.020183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10214E+02 rms(broyden)= 0.10213E+02 rms(prec ) = 0.10287E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122912 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400632.51106574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21627574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01545518 eigenvalues EBANDS = -2204.32542919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.40262535 eV energy without entropy = -435.41808053 energy(sigma->0) = -435.40777708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4582956E+02 (-0.1088014E+02) number of electron 674.0000007 magnetization 67.0404032 augmentation part 199.5584659 magnetization 51.1205855 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.887957 electrons x Angstroem Tr[quadrupol] -14396.472480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023067 eV added-field ion interaction 44.977960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73377E+01 rms(broyden)= 0.73371E+01 rms(prec ) = 0.78832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.60709502 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -399781.54853770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.12457275 PAW double counting = 52289.18064224 -50581.28647658 entropy T*S EENTRO = 0.00836554 eigenvalues EBANDS = -2969.36771457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.57306745 eV energy without entropy = -389.58143299 energy(sigma->0) = -389.57585596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.4623225E+03 (-0.5029829E+02) number of electron 674.0000007 magnetization 65.5085378 augmentation part 180.6689450 magnetization 44.4882147 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.962220 electrons x Angstroem Tr[quadrupol] -14395.298456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.418091 eV added-field ion interaction -498.068470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15421E+02 rms(broyden)= 0.15421E+02 rms(prec ) = 0.20790E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6122 1.0784 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 854.16564200 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400651.22848348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.74365446 PAW double counting = 56405.72177833 -54731.27093838 entropy T*S EENTRO = 0.01675676 eigenvalues EBANDS = -1977.75293731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.89554177 eV energy without entropy = -851.91229853 energy(sigma->0) = -851.90112735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.3496846E+03 (-0.1220425E+02) number of electron 674.0000007 magnetization 62.7209894 augmentation part 195.5036557 magnetization 50.5003088 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.319528 electrons x Angstroem Tr[quadrupol] -14410.927735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.157401 eV added-field ion interaction 124.412337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93158E+01 rms(broyden)= 0.93154E+01 rms(prec ) = 0.10466E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.4085 0.3233 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.90713833 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400363.06366868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03316370 PAW double counting = 58454.82695404 -56805.40406517 entropy T*S EENTRO = -0.00521832 eigenvalues EBANDS = -2514.21425840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.21096865 eV energy without entropy = -502.20575033 energy(sigma->0) = -502.20922921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.8001280E+02 (-0.6896120E+01) number of electron 674.0000007 magnetization 59.9980905 augmentation part 200.0015144 magnetization 50.0286458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.401258 electrons x Angstroem Tr[quadrupol] -14385.765879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004710 eV added-field ion interaction -22.719431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59343E+01 rms(broyden)= 0.59340E+01 rms(prec ) = 0.79673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.6955 0.6708 0.3751 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.92806079 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -399730.83618034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61347592 PAW double counting = 61271.13803348 -59651.19119964 entropy T*S EENTRO = -0.01753133 eigenvalues EBANDS = -2894.54181091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.19816618 eV energy without entropy = -422.18063485 energy(sigma->0) = -422.19232240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.3119271E+02 (-0.4318791E+01) number of electron 674.0000007 magnetization 58.2771278 augmentation part 199.7974748 magnetization 44.0042033 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.695122 electrons x Angstroem Tr[quadrupol] -14417.361554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.212503 eV added-field ion interaction -112.393019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44610E+01 rms(broyden)= 0.44607E+01 rms(prec ) = 0.64449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 1.8085 0.5817 0.5817 0.3521 0.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1241.04668015 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400444.23223891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.61290540 PAW double counting = 61775.90587362 -60148.51005029 entropy T*S EENTRO = -0.02503367 eigenvalues EBANDS = -2071.51257983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.00545768 eV energy without entropy = -390.98042401 energy(sigma->0) = -390.99711312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.9651860E+01 (-0.2333786E+01) number of electron 674.0000006 magnetization 56.6137914 augmentation part 199.5576067 magnetization 39.9258479 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.249819 electrons x Angstroem Tr[quadrupol] -14431.295896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045699 eV added-field ion interaction -67.036428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42835E+01 rms(broyden)= 0.42833E+01 rms(prec ) = 0.53113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 2.0815 0.6753 0.4340 0.4340 0.1261 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.57007621 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400683.40138020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.86452835 PAW double counting = 62277.62393920 -60651.70600978 entropy T*S EENTRO = -0.01899182 eigenvalues EBANDS = -1867.99474577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.35359796 eV energy without entropy = -381.33460614 energy(sigma->0) = -381.34726736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) : 0.7246749E+01 (-0.7832712E+00) number of electron 674.0000007 magnetization 55.5279251 augmentation part 200.5412133 magnetization 39.0645614 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.350632 electrons x Angstroem Tr[quadrupol] -14423.282822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003597 eV added-field ion interaction -19.852954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28858E+01 rms(broyden)= 0.28850E+01 rms(prec ) = 0.36592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 2.0687 0.4863 0.4863 0.5422 0.5422 0.1256 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.79565153 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400483.64879941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.28271090 PAW double counting = 63060.66984330 -61443.70466067 entropy T*S EENTRO = 0.00845637 eigenvalues EBANDS = -2096.21903706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.10684920 eV energy without entropy = -374.11530557 energy(sigma->0) = -374.10966799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.9503496E-01 (-0.3743433E+00) number of electron 674.0000007 magnetization 54.8490011 augmentation part 200.9096844 magnetization 39.0252831 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.100601 electrons x Angstroem Tr[quadrupol] -14415.963077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 5.696067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22111E+01 rms(broyden)= 0.22111E+01 rms(prec ) = 0.27675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6108 2.0751 0.5693 0.5693 0.1257 0.4809 0.4809 0.3424 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34797368 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400318.41416462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09355713 PAW double counting = 62999.04939001 -61382.32158349 entropy T*S EENTRO = -0.00252019 eigenvalues EBANDS = -2284.47345262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.01181424 eV energy without entropy = -374.00929405 energy(sigma->0) = -374.01097418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) : 0.5948879E+00 (-0.1427774E+00) number of electron 674.0000007 magnetization 53.3013448 augmentation part 200.9663909 magnetization 37.6669641 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.230365 electrons x Angstroem Tr[quadrupol] -14411.921990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001553 eV added-field ion interaction 8.919445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14360E+01 rms(broyden)= 0.14359E+01 rms(prec ) = 0.16403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.1017 0.8031 0.8031 0.4783 0.4783 0.4955 0.1257 0.2590 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.57009514 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400235.20987035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.37326157 PAW double counting = 62996.52159143 -61379.80887258 entropy T*S EENTRO = -0.01769339 eigenvalues EBANDS = -2368.55442398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.41692630 eV energy without entropy = -373.39923291 energy(sigma->0) = -373.41102850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.4676922E+01 (-0.1386376E+00) number of electron 674.0000007 magnetization 51.2452598 augmentation part 201.1515695 magnetization 35.5866847 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.490917 electrons x Angstroem Tr[quadrupol] -14404.772354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007051 eV added-field ion interaction 17.542974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12760E+01 rms(broyden)= 0.12759E+01 rms(prec ) = 0.14020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 2.0807 0.9961 0.9961 0.5427 0.5427 0.3649 0.3649 0.1257 0.2374 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.18812588 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400098.58689877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45574453 PAW double counting = 63061.12368855 -61444.82465138 entropy T*S EENTRO = -0.00971570 eigenvalues EBANDS = -2514.14912730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.09384835 eV energy without entropy = -378.08413266 energy(sigma->0) = -378.09060979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.5291415E+01 (-0.1421075E+00) number of electron 674.0000007 magnetization 48.0623504 augmentation part 201.0722328 magnetization 32.8826883 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.790112 electrons x Angstroem Tr[quadrupol] -14402.188171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018264 eV added-field ion interaction 49.451430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01 rms(prec ) = 0.14174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 1.9106 1.2730 1.2730 0.6468 0.6468 0.4276 0.4276 0.1257 0.3015 0.2679 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.08536895 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400043.30909682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.17674681 PAW double counting = 63062.73050957 -61444.92341769 entropy T*S EENTRO = -0.01227292 eigenvalues EBANDS = -2604.84208760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38526385 eV energy without entropy = -383.37299093 energy(sigma->0) = -383.38117288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.6599200E+01 (-0.2732862E+00) number of electron 674.0000007 magnetization 46.1990201 augmentation part 200.6311927 magnetization 31.7508174 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.016630 electrons x Angstroem Tr[quadrupol] -14401.633880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030237 eV added-field ion interaction 72.728398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96708E+00 rms(broyden)= 0.96704E+00 rms(prec ) = 0.10248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 1.8676 1.8676 0.9162 0.6596 0.6596 0.6593 0.3732 0.3732 0.1257 0.2648 0.2295 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.35036334 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400039.44887017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.16677154 PAW double counting = 63002.54335584 -61381.52953171 entropy T*S EENTRO = -0.00467890 eigenvalues EBANDS = -2637.77085977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.98446397 eV energy without entropy = -389.97978507 energy(sigma->0) = -389.98290434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2131912E+01 (-0.6395159E-01) number of electron 674.0000007 magnetization 45.5383810 augmentation part 200.6875629 magnetization 31.2183561 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.127471 electrons x Angstroem Tr[quadrupol] -14401.296331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037189 eV added-field ion interaction 87.385777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76822E+00 rms(broyden)= 0.76777E+00 rms(prec ) = 0.80212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 1.9469 1.9469 0.7769 0.7769 0.6525 0.6525 0.3656 0.3656 0.1257 0.2788 0.2390 0.2390 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.00078983 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400029.80530254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.65377507 PAW double counting = 62993.57831721 -61371.87829100 entropy T*S EENTRO = -0.01244509 eigenvalues EBANDS = -2663.36220505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.11637573 eV energy without entropy = -392.10393063 energy(sigma->0) = -392.11222736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) :-0.4881452E+00 (-0.1575145E-01) number of electron 674.0000007 magnetization 43.0026787 augmentation part 200.4953216 magnetization 29.0562334 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 1.077228 electrons x Angstroem Tr[quadrupol] -14401.466219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033949 eV added-field ion interaction 86.705679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61333E+00 rms(broyden)= 0.61299E+00 rms(prec ) = 0.63500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.0106 2.0106 0.6853 0.6853 0.7002 0.7002 0.6148 0.4511 0.4511 0.1257 0.2538 0.2538 0.1895 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.32393294 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400035.31537509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11667995 PAW double counting = 62982.10347471 -61360.55653256 entropy T*S EENTRO = -0.01319480 eigenvalues EBANDS = -2656.97249188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.60452088 eV energy without entropy = -392.59132608 energy(sigma->0) = -392.60012262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.3505932E+01 (-0.6523417E-01) number of electron 674.0000007 magnetization 38.7831255 augmentation part 200.5412856 magnetization 25.7383084 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.147313 electrons x Angstroem Tr[quadrupol] -14399.858867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038510 eV added-field ion interaction 85.500509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62478E+00 rms(broyden)= 0.62475E+00 rms(prec ) = 0.68839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7244 2.2719 2.2719 0.9849 0.9849 0.7598 0.6457 0.6457 0.4298 0.3884 0.3884 0.1257 0.2746 0.2746 0.2304 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.11420181 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400009.73467152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.44040870 PAW double counting = 62976.74016380 -61355.56548821 entropy T*S EENTRO = -0.01602358 eigenvalues EBANDS = -2681.79803005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11045320 eV energy without entropy = -396.09442962 energy(sigma->0) = -396.10511200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13010 total energy-change (2. order) :-0.4227075E+01 (-0.1575105E+00) number of electron 674.0000007 magnetization 34.8894383 augmentation part 200.4705580 magnetization 23.4632143 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.149716 electrons x Angstroem Tr[quadrupol] -14398.963941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038671 eV added-field ion interaction 71.958256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70010E+00 rms(broyden)= 0.70009E+00 rms(prec ) = 0.77204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 2.4955 2.4955 1.1222 1.1222 0.6381 0.6381 0.6799 0.5108 0.3901 0.3901 0.1257 0.3086 0.1890 0.2440 0.2341 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.57178732 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400007.42013203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.64612371 PAW double counting = 62882.81888185 -61261.01922983 entropy T*S EENTRO = -0.01416223 eigenvalues EBANDS = -2672.62978294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.33752830 eV energy without entropy = -400.32336608 energy(sigma->0) = -400.33280756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) :-0.3064991E+01 (-0.1123931E+00) number of electron 674.0000007 magnetization 28.6272076 augmentation part 200.3622983 magnetization 18.4301337 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.063510 electrons x Angstroem Tr[quadrupol] -14398.679219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033090 eV added-field ion interaction 53.870305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56459E+00 rms(broyden)= 0.56457E+00 rms(prec ) = 0.63582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 4.0083 2.2796 1.3160 1.3160 0.6497 0.6497 0.6893 0.6893 0.4045 0.4045 0.4272 0.1257 0.2644 0.2644 0.2322 0.1889 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.48941799 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400015.71140873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.50525327 PAW double counting = 62789.08094385 -61166.59715322 entropy T*S EENTRO = -0.01551800 eigenvalues EBANDS = -2647.86304017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.40251916 eV energy without entropy = -403.38700116 energy(sigma->0) = -403.39734650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13402 total energy-change (2. order) :-0.4674582E+01 (-0.2236521E+00) number of electron 674.0000007 magnetization 24.7612670 augmentation part 200.1423170 magnetization 16.8452147 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.885946 electrons x Angstroem Tr[quadrupol] -14399.879217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022963 eV added-field ion interaction 42.232733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60035E+00 rms(broyden)= 0.60033E+00 rms(prec ) = 0.69500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 4.9266 2.3567 1.4150 1.4150 0.6646 0.6646 0.6789 0.6789 0.5395 0.4050 0.4050 0.1257 0.3209 0.2755 0.2755 0.2342 0.1887 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.86197226 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400043.19424905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.23680489 PAW double counting = 62672.44420150 -61049.16101797 entropy T*S EENTRO = -0.02289298 eigenvalues EBANDS = -2610.95090535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.07710085 eV energy without entropy = -408.05420787 energy(sigma->0) = -408.06946986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12305 total energy-change (2. order) :-0.2239204E+01 (-0.8090329E-01) number of electron 674.0000007 magnetization 23.2447391 augmentation part 200.0214284 magnetization 17.0897077 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.781050 electrons x Angstroem Tr[quadrupol] -14403.063734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017847 eV added-field ion interaction 65.196840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57633E+00 rms(broyden)= 0.57632E+00 rms(prec ) = 0.63832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8362 4.9625 2.3703 1.4241 1.4241 0.6664 0.6664 0.6784 0.6784 0.5409 0.4058 0.4058 0.1257 0.3187 0.2767 0.2767 0.2343 0.1887 0.1930 0.0515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.83119518 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400075.08387766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54695826 PAW double counting = 62586.23256318 -60962.54536244 entropy T*S EENTRO = -0.02560626 eigenvalues EBANDS = -2602.98116068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31630457 eV energy without entropy = -410.29069831 energy(sigma->0) = -410.30776915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.9016199E+00 (-0.1239818E-01) number of electron 674.0000007 magnetization 23.6586172 augmentation part 199.9901969 magnetization 18.2453070 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.730362 electrons x Angstroem Tr[quadrupol] -14404.577083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015606 eV added-field ion interaction 74.040515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54797E+00 rms(broyden)= 0.54797E+00 rms(prec ) = 0.59070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 4.9633 2.3374 1.3857 1.3857 0.7594 0.6623 0.6623 0.7032 0.7032 0.6087 0.4026 0.4026 0.3576 0.1257 0.2717 0.2717 0.2347 0.2207 0.1889 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.67711138 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400089.65412179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78264018 PAW double counting = 62550.05905354 -60926.25367639 entropy T*S EENTRO = -0.02587038 eigenvalues EBANDS = -2597.51204682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21792442 eV energy without entropy = -411.19205405 energy(sigma->0) = -411.20930097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) : 0.8213112E-02 (-0.1288836E-02) number of electron 674.0000007 magnetization 24.8355477 augmentation part 199.9945094 magnetization 19.2183423 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.776409 electrons x Angstroem Tr[quadrupol] -14404.706902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017636 eV added-field ion interaction 85.658153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53761E+00 rms(broyden)= 0.53761E+00 rms(prec ) = 0.57297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 4.9378 2.3299 1.7484 1.3616 1.3616 0.6595 0.6595 0.7384 0.7384 0.6365 0.4035 0.4035 0.3738 0.1257 0.2688 0.2688 0.2364 0.2364 0.2060 0.1885 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.29272010 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400086.61235384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75339852 PAW double counting = 62556.89294402 -60933.10178253 entropy T*S EENTRO = -0.02706703 eigenvalues EBANDS = -2612.11655641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20971131 eV energy without entropy = -411.18264428 energy(sigma->0) = -411.20068897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) : 0.3280931E+00 (-0.3304425E-02) number of electron 674.0000007 magnetization 26.8660540 augmentation part 200.0092125 magnetization 20.6118612 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.830595 electrons x Angstroem Tr[quadrupol] -14404.285920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020183 eV added-field ion interaction 94.114461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53457E+00 rms(broyden)= 0.53456E+00 rms(prec ) = 0.57660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 5.0088 3.1850 2.3549 1.3676 1.3676 0.7827 0.7827 0.6570 0.6570 0.6145 0.4022 0.4022 0.4141 0.4141 0.1257 0.2722 0.2722 0.2703 0.2339 0.1888 0.1936 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.74647986 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400077.81491252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02655377 PAW double counting = 62567.99780621 -60944.19965995 entropy T*S EENTRO = -0.02692114 eigenvalues EBANDS = -2629.31995026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.88161817 eV energy without entropy = -410.85469704 energy(sigma->0) = -410.87264446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) : 0.3763423E+00 (-0.5312440E-02) number of electron 674.0000007 magnetization 32.2732566 augmentation part 200.0274390 magnetization 24.8967018 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.875667 electrons x Angstroem Tr[quadrupol] -14403.530233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022433 eV added-field ion interaction 101.834222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55968E+00 rms(broyden)= 0.55967E+00 rms(prec ) = 0.63101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 6.5686 5.6367 2.3884 1.4197 1.4197 0.9066 0.9066 0.6491 0.6491 0.6203 0.6203 0.4867 0.4017 0.4017 0.1257 0.3224 0.2719 0.2719 0.2468 0.2331 0.1889 0.1942 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.46399107 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400066.19328304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46949261 PAW double counting = 62569.73406975 -60945.89525419 entropy T*S EENTRO = -0.02180646 eigenvalues EBANDS = -2648.77147151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50527591 eV energy without entropy = -410.48346945 energy(sigma->0) = -410.49800709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14326 total energy-change (2. order) : 0.4254386E+00 (-0.2225573E-01) number of electron 674.0000007 magnetization 28.8056370 augmentation part 200.0191468 magnetization 19.2921736 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.941021 electrons x Angstroem Tr[quadrupol] -14402.339190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025906 eV added-field ion interaction 112.242076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65501E+00 rms(broyden)= 0.65500E+00 rms(prec ) = 0.73414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 6.2443 4.0116 2.3554 1.4321 1.4321 0.8961 0.8961 0.5254 0.6506 0.6506 0.6429 0.6429 0.4629 0.4025 0.4025 0.1257 0.3221 0.2714 0.2714 0.2477 0.2331 0.1889 0.1942 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.86837190 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400056.58876397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38049849 PAW double counting = 62592.14289674 -60968.47238585 entropy T*S EENTRO = -0.01091428 eigenvalues EBANDS = -2669.10852617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07983730 eV energy without entropy = -410.06892302 energy(sigma->0) = -410.07619921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.4650449E+00 (-0.8534789E-02) number of electron 674.0000007 magnetization 20.0698495 augmentation part 200.0170836 magnetization 11.6629346 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.856609 electrons x Angstroem Tr[quadrupol] -14403.204599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021467 eV added-field ion interaction 102.173708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64153E+00 rms(broyden)= 0.64153E+00 rms(prec ) = 0.73431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 8.7910 2.3004 2.1468 2.1468 1.4830 1.4830 0.9127 0.9127 0.6504 0.6504 0.7249 0.5731 0.4902 0.4018 0.4018 0.1257 0.3278 0.2702 0.2702 0.2725 0.2445 0.2330 0.1889 0.1942 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.80444365 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400068.36924802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82648431 PAW double counting = 62565.12188482 -60941.40891720 entropy T*S EENTRO = -0.01451233 eigenvalues EBANDS = -2647.21400324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54488217 eV energy without entropy = -410.53036984 energy(sigma->0) = -410.54004473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15700 total energy-change (2. order) :-0.1497283E+01 (-0.7437695E-01) number of electron 674.0000007 magnetization 12.7206631 augmentation part 199.9723298 magnetization 8.3193955 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.572838 electrons x Angstroem Tr[quadrupol] -14405.925071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009600 eV added-field ion interaction 64.908053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71759E+00 rms(broyden)= 0.71757E+00 rms(prec ) = 0.78477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 10.9706 2.6147 2.6147 2.3088 1.4934 1.4934 0.9408 0.9408 0.6501 0.6501 0.6222 0.6222 0.5629 0.4013 0.4013 0.1257 0.3634 0.3256 0.2708 0.2708 0.2501 0.2332 0.1942 0.1888 0.1755 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.55065549 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400115.44157193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36665132 PAW double counting = 62502.91177589 -60879.32675887 entropy T*S EENTRO = -0.01718030 eigenvalues EBANDS = -2562.79472304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04216559 eV energy without entropy = -412.02498529 energy(sigma->0) = -412.03643882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15095 total energy-change (2. order) :-0.1444890E+01 (-0.3591528E-01) number of electron 674.0000007 magnetization 4.7354200 augmentation part 199.9298691 magnetization 2.7646399 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.191459 electrons x Angstroem Tr[quadrupol] -14408.037946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction 11.982980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60632E+00 rms(broyden)= 0.60630E+00 rms(prec ) = 0.65982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 13.1325 2.8257 2.8257 2.3087 1.4869 1.4869 0.9486 0.9486 0.6503 0.6503 0.6522 0.6522 0.5436 0.4025 0.4025 0.1257 0.3502 0.3502 0.2923 0.2695 0.2695 0.2415 0.2329 0.1943 0.1890 0.1732 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.63411008 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400155.13019283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99381559 PAW double counting = 62451.69197227 -60828.08669517 entropy T*S EENTRO = 0.00714630 eigenvalues EBANDS = -2470.30619729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48705520 eV energy without entropy = -413.49420150 energy(sigma->0) = -413.48943730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14864 total energy-change (2. order) :-0.1264316E+01 (-0.3248391E-01) number of electron 674.0000007 magnetization 4.9732245 augmentation part 199.9341516 magnetization 4.1616354 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.056782 electrons x Angstroem Tr[quadrupol] -14411.941125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 4.570340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39952E+00 rms(broyden)= 0.39950E+00 rms(prec ) = 0.41348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 13.1539 2.7723 2.7723 2.2572 1.5063 1.5063 0.9373 0.9373 0.6502 0.6502 0.6530 0.6530 0.5448 0.4017 0.4017 0.3645 0.1257 0.3031 0.3031 0.3080 0.2723 0.2723 0.2503 0.2331 0.1889 0.1943 0.1750 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22244760 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400193.06227931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73345683 PAW double counting = 62403.41873475 -60779.76736044 entropy T*S EENTRO = 0.00658491 eigenvalues EBANDS = -2425.01194102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75137084 eV energy without entropy = -414.75795574 energy(sigma->0) = -414.75356580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.5532436E+00 (-0.8017304E-03) number of electron 674.0000007 magnetization 5.6035530 augmentation part 199.9433864 magnetization 4.7965876 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.067286 electrons x Angstroem Tr[quadrupol] -14411.995589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 6.018102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35980E+00 rms(broyden)= 0.35980E+00 rms(prec ) = 0.37289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 14.5170 2.9125 2.9125 2.1231 1.6120 1.6120 0.9801 0.9801 0.7886 0.7886 0.6504 0.6504 0.5938 0.5938 0.5840 0.4015 0.4015 0.3944 0.1257 0.3310 0.2709 0.2709 0.2813 0.2469 0.2331 0.1889 0.1942 0.1740 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67017238 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400192.88802831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14628904 PAW double counting = 62428.97501760 -60805.61227651 entropy T*S EENTRO = 0.00680476 eigenvalues EBANDS = -2426.31157928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30461447 eV energy without entropy = -415.31141923 energy(sigma->0) = -415.30688273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12707 total energy-change (2. order) :-0.4579055E+00 (-0.4725806E-02) number of electron 674.0000007 magnetization 3.0642491 augmentation part 200.0062630 magnetization 2.1573816 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.005880 electrons x Angstroem Tr[quadrupol] -14412.115257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.543458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33520E+00 rms(broyden)= 0.33520E+00 rms(prec ) = 0.35056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 16.8826 2.9035 2.9035 1.9061 1.7813 1.7813 1.1485 1.1485 0.8124 0.8124 0.6499 0.6499 0.5987 0.5987 0.5460 0.4021 0.4021 0.3877 0.3877 0.1257 0.3056 0.2706 0.2706 0.2333 0.2449 0.2415 0.1889 0.1942 0.1759 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19565926 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400186.99647407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56097520 PAW double counting = 62480.66002176 -60858.10557623 entropy T*S EENTRO = 0.00807280 eigenvalues EBANDS = -2425.79418450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76251992 eV energy without entropy = -415.77059273 energy(sigma->0) = -415.76521086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13333 total energy-change (2. order) :-0.3273905E+00 (-0.6722938E-02) number of electron 674.0000007 magnetization 2.2382542 augmentation part 200.0846087 magnetization 1.8392274 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.131170 electrons x Angstroem Tr[quadrupol] -14413.586761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -11.731901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25724E+00 rms(broyden)= 0.25724E+00 rms(prec ) = 0.27386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 18.0356 2.8573 2.8573 2.0135 2.0135 1.6116 1.2194 1.2194 0.8469 0.8469 0.6499 0.6499 0.6356 0.6356 0.4786 0.4786 0.4014 0.4014 0.4143 0.1257 0.3292 0.2719 0.2719 0.2806 0.2468 0.2331 0.2141 0.1889 0.1942 0.1741 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91979825 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400190.78418276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99671774 PAW double counting = 62504.75761089 -60882.99035049 entropy T*S EENTRO = 0.00472474 eigenvalues EBANDS = -2408.70321466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08991044 eV energy without entropy = -416.09463518 energy(sigma->0) = -416.09148535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.1068888E+00 (-0.1694065E-02) number of electron 674.0000007 magnetization 1.9356074 augmentation part 200.1089743 magnetization 1.7186729 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.167773 electrons x Angstroem Tr[quadrupol] -14414.039939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000823 eV added-field ion interaction -14.505130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21935E+00 rms(broyden)= 0.21934E+00 rms(prec ) = 0.23712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 19.0814 2.7982 2.7982 2.2729 2.2729 1.3993 1.3180 1.3180 0.8909 0.8909 0.6505 0.6505 0.6778 0.6778 0.5068 0.5068 0.4005 0.4005 0.4138 0.3687 0.1257 0.3032 0.2719 0.2719 0.2332 0.2524 0.2455 0.1942 0.1889 0.1741 0.1764 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.14624886 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400187.96441730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76219823 PAW double counting = 62516.02648044 -60894.56273583 entropy T*S EENTRO = 0.00462471 eigenvalues EBANDS = -2408.31818422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19679927 eV energy without entropy = -416.20142398 energy(sigma->0) = -416.19834084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11061 total energy-change (2. order) :-0.2136699E+00 (-0.1555426E-02) number of electron 674.0000007 magnetization 1.9928471 augmentation part 200.1462580 magnetization 1.8352576 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.178989 electrons x Angstroem Tr[quadrupol] -14414.179181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000937 eV added-field ion interaction -14.940802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16797E+00 rms(broyden)= 0.16797E+00 rms(prec ) = 0.18925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 20.2246 2.7323 2.7323 2.4386 2.4386 1.4340 1.4340 1.3070 0.9490 0.9490 0.6511 0.6511 0.7013 0.7013 0.5458 0.5458 0.5295 0.4014 0.4014 0.4082 0.1257 0.3412 0.2986 0.2708 0.2708 0.2478 0.2333 0.2400 0.1889 0.1942 0.1762 0.1741 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.71046280 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400177.17707420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35865150 PAW double counting = 62535.56546169 -60914.51184351 entropy T*S EENTRO = 0.00307275 eigenvalues EBANDS = -2418.06818605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41046917 eV energy without entropy = -416.41354192 energy(sigma->0) = -416.41149342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11052 total energy-change (2. order) :-0.9200249E-01 (-0.1374692E-02) number of electron 674.0000007 magnetization 1.7691972 augmentation part 200.1705143 magnetization 1.6007430 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.166058 electrons x Angstroem Tr[quadrupol] -14413.866898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000807 eV added-field ion interaction -13.365933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13804E+00 rms(broyden)= 0.13804E+00 rms(prec ) = 0.15989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 21.1576 2.6565 2.6565 2.5089 2.5089 1.5174 1.5174 1.2893 1.0396 1.0396 0.7504 0.7504 0.6509 0.6509 0.5726 0.5726 0.5499 0.4016 0.4016 0.4094 0.3792 0.1257 0.3150 0.2846 0.2713 0.2713 0.2463 0.2333 0.2388 0.1889 0.1942 0.1760 0.1741 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28546248 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400161.65990324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10737677 PAW double counting = 62539.62592530 -60918.76787612 entropy T*S EENTRO = 0.00325989 eigenvalues EBANDS = -2434.80570259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50247166 eV energy without entropy = -416.50573155 energy(sigma->0) = -416.50355829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.8495156E-01 (-0.1147948E-02) number of electron 674.0000007 magnetization 1.7279074 augmentation part 200.1927332 magnetization 1.5885020 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.146497 electrons x Angstroem Tr[quadrupol] -14413.375826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000628 eV added-field ion interaction -11.354381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11817E+00 rms(broyden)= 0.11817E+00 rms(prec ) = 0.13680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 21.3583 2.8121 2.6282 2.6282 2.1317 1.5987 1.5987 1.2833 1.1364 1.1364 0.7802 0.7802 0.6504 0.6504 0.5954 0.5954 0.4863 0.4863 0.4013 0.4013 0.4041 0.1257 0.3317 0.3000 0.2715 0.2715 0.2605 0.2483 0.2324 0.2324 0.1889 0.1942 0.1760 0.1741 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.29719364 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400143.35805272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87772175 PAW double counting = 62528.92941680 -60908.09669506 entropy T*S EENTRO = 0.00174243 eigenvalues EBANDS = -2454.94773593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58742323 eV energy without entropy = -416.58916566 energy(sigma->0) = -416.58800404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.9371909E-01 (-0.7189672E-03) number of electron 674.0000007 magnetization 1.9640711 augmentation part 200.2024791 magnetization 1.8147350 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.116254 electrons x Angstroem Tr[quadrupol] -14412.790694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -8.663554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94801E-01 rms(broyden)= 0.94800E-01 rms(prec ) = 0.10648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 21.3625 3.2407 2.6067 2.6067 2.1366 2.1366 1.2542 1.2542 1.2144 1.2144 0.8281 0.8281 0.6504 0.6504 0.6597 0.6597 0.5146 0.5146 0.4012 0.4012 0.4044 0.3749 0.1257 0.3223 0.2855 0.2710 0.2710 0.2481 0.2334 0.2373 0.1889 0.1944 0.1939 0.1759 0.1742 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98825330 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400126.89357962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68510696 PAW double counting = 62522.12644072 -60901.27691273 entropy T*S EENTRO = 0.00223568 eigenvalues EBANDS = -2474.02167247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68114232 eV energy without entropy = -416.68337800 energy(sigma->0) = -416.68188754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.2001890E+00 (-0.1106676E-02) number of electron 674.0000007 magnetization 2.1272051 augmentation part 200.2120969 magnetization 1.8937313 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.055745 electrons x Angstroem Tr[quadrupol] -14411.711004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -3.987914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77785E-01 rms(broyden)= 0.77782E-01 rms(prec ) = 0.80492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 21.4533 3.6316 2.5928 2.5928 2.3237 2.3237 1.3021 1.3021 1.2935 0.9444 0.8644 0.8644 0.6506 0.6506 0.7256 0.7256 0.5378 0.5378 0.4014 0.4014 0.4493 0.4008 0.1257 0.3316 0.2949 0.2711 0.2711 0.2687 0.2446 0.2333 0.2388 0.1889 0.1942 0.1760 0.1742 0.1692 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66419756 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400101.67292512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36299444 PAW double counting = 62518.03596649 -60897.15843427 entropy T*S EENTRO = 0.00192642 eigenvalues EBANDS = -2503.82404264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88133128 eV energy without entropy = -416.88325770 energy(sigma->0) = -416.88197342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) :-0.1507984E+00 (-0.8920299E-03) number of electron 674.0000007 magnetization 1.9544332 augmentation part 200.2229126 magnetization 1.6527494 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.009618 electrons x Angstroem Tr[quadrupol] -14410.600836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.573291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77305E-01 rms(broyden)= 0.77303E-01 rms(prec ) = 0.83104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 21.6896 3.7533 2.5839 2.5839 2.3930 2.3930 1.2752 1.2752 1.2722 1.0687 0.8857 0.8857 0.6506 0.6506 0.7568 0.7568 0.5793 0.5793 0.5788 0.4012 0.4012 0.3929 0.3735 0.1257 0.3278 0.2959 0.2711 0.2711 0.2561 0.2475 0.2335 0.2353 0.1889 0.1942 0.1760 0.1741 0.1680 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22549064 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400077.62437484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10233816 PAW double counting = 62518.45392375 -60897.58344825 entropy T*S EENTRO = 0.00203160 eigenvalues EBANDS = -2532.31707664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03212973 eV energy without entropy = -417.03416134 energy(sigma->0) = -417.03280693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.5290964E-01 (-0.2451737E-03) number of electron 674.0000007 magnetization 1.6323321 augmentation part 200.2293500 magnetization 1.3483551 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.041165 electrons x Angstroem Tr[quadrupol] -14410.052409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 2.207966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71116E-01 rms(broyden)= 0.71115E-01 rms(prec ) = 0.77815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 21.8772 4.0280 2.5832 2.5832 2.4029 2.4029 1.3888 1.3888 1.2050 1.2050 0.9075 0.9075 0.7898 0.7898 0.6505 0.6505 0.6250 0.6250 0.5212 0.5212 0.4012 0.4012 0.4111 0.3646 0.1257 0.3272 0.2892 0.2712 0.2712 0.2518 0.2450 0.2335 0.2354 0.1889 0.1942 0.1760 0.1741 0.1676 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86011864 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400066.53486004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99331201 PAW double counting = 62521.68440175 -60900.85703868 entropy T*S EENTRO = 0.00199076 eigenvalues EBANDS = -2544.94194966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08503937 eV energy without entropy = -417.08703013 energy(sigma->0) = -417.08570295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.2541455E-01 (-0.2827278E-03) number of electron 674.0000007 magnetization 1.1509307 augmentation part 200.2357675 magnetization 0.9104308 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.068479 electrons x Angstroem Tr[quadrupol] -14409.415108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 3.468678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64539E-01 rms(broyden)= 0.64538E-01 rms(prec ) = 0.73754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 22.0573 5.0119 2.5961 2.5961 2.3742 2.3742 1.6508 1.6508 1.2584 1.2584 0.8379 0.8379 0.9121 0.8590 0.8590 0.6506 0.6506 0.6350 0.5394 0.5394 0.4013 0.4013 0.4159 0.3791 0.1257 0.3310 0.3042 0.2907 0.2711 0.2711 0.2500 0.2448 0.2336 0.2350 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.12074299 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400054.15365152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90747262 PAW double counting = 62525.83021425 -60905.05771903 entropy T*S EENTRO = 0.00153960 eigenvalues EBANDS = -2558.46803868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11045392 eV energy without entropy = -417.11199352 energy(sigma->0) = -417.11096712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.4755847E-01 (-0.7003010E-03) number of electron 674.0000007 magnetization 0.7381633 augmentation part 200.2411169 magnetization 0.5614801 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.119709 electrons x Angstroem Tr[quadrupol] -14408.132081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction 3.920652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58584E-01 rms(broyden)= 0.58584E-01 rms(prec ) = 0.67335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 22.4174 6.0580 2.6149 2.6149 2.0867 2.0867 2.0831 2.0831 1.3021 1.3021 1.1313 0.8615 0.8615 0.8457 0.8457 0.6506 0.6506 0.5507 0.5507 0.5721 0.5721 0.4013 0.4013 0.3888 0.3888 0.1257 0.3311 0.2981 0.2712 0.2712 0.2794 0.2495 0.2442 0.2335 0.2348 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.57243469 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400031.58691406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76781603 PAW double counting = 62531.51902872 -60910.79067782 entropy T*S EENTRO = 0.00129785 eigenvalues EBANDS = -2581.34998365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15801239 eV energy without entropy = -417.15931024 energy(sigma->0) = -417.15844501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.8829615E-01 (-0.3635318E-03) number of electron 674.0000007 magnetization 0.3764741 augmentation part 200.2406723 magnetization 0.2725262 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.105194 electrons x Angstroem Tr[quadrupol] -14407.808897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction 7.839306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60679E-01 rms(broyden)= 0.60679E-01 rms(prec ) = 0.76087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 22.6212 6.5248 2.6158 2.6158 2.2729 2.2729 2.2177 2.1018 1.3171 1.3171 1.2291 0.9096 0.9096 0.8402 0.8402 0.6506 0.6506 0.6150 0.6150 0.5470 0.5470 0.4012 0.4012 0.3998 0.3998 0.1257 0.3547 0.3262 0.2926 0.2711 0.2711 0.2754 0.2492 0.2442 0.2335 0.2349 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49118448 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400022.72486289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65682436 PAW double counting = 62533.94642990 -60913.21828667 entropy T*S EENTRO = 0.00103234 eigenvalues EBANDS = -2594.10761590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24630854 eV energy without entropy = -417.24734088 energy(sigma->0) = -417.24665265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.4642764E-01 (-0.3159516E-03) number of electron 674.0000007 magnetization 0.1677212 augmentation part 200.2363923 magnetization 0.1407871 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.078352 electrons x Angstroem Tr[quadrupol] -14407.917593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 7.475423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32070E-01 rms(broyden)= 0.32068E-01 rms(prec ) = 0.36677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 22.6517 6.7553 2.6150 2.6150 2.5827 2.3609 2.3609 2.0261 1.3901 1.3151 1.3151 0.9575 0.9575 0.8215 0.8215 0.6506 0.6506 0.6487 0.6487 0.5396 0.5396 0.5605 0.4013 0.4013 0.3931 0.3931 0.1257 0.3308 0.3308 0.2923 0.2711 0.2711 0.2725 0.2493 0.2440 0.2335 0.2349 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12744616 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400024.91973241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64618148 PAW double counting = 62534.22536644 -60913.45579537 entropy T*S EENTRO = 0.00129583 eigenvalues EBANDS = -2591.62648416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29273618 eV energy without entropy = -417.29403201 energy(sigma->0) = -417.29316812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.4917506E-01 (-0.2457729E-03) number of electron 674.0000007 magnetization 0.0124291 augmentation part 200.2321275 magnetization 0.0260291 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.070735 electrons x Angstroem Tr[quadrupol] -14408.012611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 7.381862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24509E-01 rms(broyden)= 0.24507E-01 rms(prec ) = 0.28669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 22.7563 6.8273 2.6141 2.6141 2.8103 2.5138 2.5138 2.0091 1.4517 1.3232 1.3232 0.9752 0.9752 0.8267 0.8267 0.6506 0.6506 0.6607 0.6607 0.6223 0.5481 0.5481 0.4013 0.4013 0.4404 0.4102 0.1257 0.3751 0.3410 0.3118 0.2929 0.2711 0.2711 0.2729 0.2491 0.2438 0.2335 0.2350 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03391812 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400027.43150124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63448118 PAW double counting = 62534.55397644 -60913.75076324 entropy T*S EENTRO = 0.00150673 eigenvalues EBANDS = -2589.09251507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34191124 eV energy without entropy = -417.34341796 energy(sigma->0) = -417.34241348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.3320290E-01 (-0.1777237E-03) number of electron 674.0000007 magnetization -0.0923134 augmentation part 200.2297987 magnetization -0.0535841 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.067809 electrons x Angstroem Tr[quadrupol] -14407.965162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 7.278805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21643E-01 rms(broyden)= 0.21643E-01 rms(prec ) = 0.27738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 22.8796 6.6884 2.9897 2.4902 2.4902 2.1792 2.1792 1.3497 1.3497 1.0973 1.0973 0.7846 0.7846 0.7366 0.7366 0.6682 0.6001 0.6001 0.5304 0.5304 0.1037 0.3950 0.3698 0.3698 0.3252 0.3147 0.2971 0.2971 0.2812 0.2670 0.2489 0.2433 0.2390 0.2359 0.1907 0.1942 0.1641 0.1675 0.1761 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93087304 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400027.78199367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62474848 PAW double counting = 62533.97309340 -60913.14568830 entropy T*S EENTRO = 0.00152232 eigenvalues EBANDS = -2588.68665526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37511413 eV energy without entropy = -417.37663645 energy(sigma->0) = -417.37562157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.3958966E-01 (-0.1926754E-03) number of electron 674.0000007 magnetization 0.0157039 augmentation part 200.2238599 magnetization 0.0695606 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.057692 electrons x Angstroem Tr[quadrupol] -14407.844411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 6.364962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15563E-01 rms(broyden)= 0.15561E-01 rms(prec ) = 0.17524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 22.7400 8.4464 2.9916 2.5133 2.5133 2.1045 2.1045 1.4505 1.4505 1.0968 1.0968 0.9290 0.7797 0.7797 0.6792 0.6792 0.5866 0.5866 0.5286 0.5286 0.4813 0.1023 0.3742 0.3742 0.1641 0.1676 0.1761 0.1749 0.1908 0.1942 0.3288 0.3288 0.3163 0.2921 0.2921 0.2762 0.2361 0.2389 0.2431 0.2493 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01706652 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400029.30719171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61761849 PAW double counting = 62531.55227356 -60910.67821189 entropy T*S EENTRO = 0.00151308 eigenvalues EBANDS = -2586.32675770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41470380 eV energy without entropy = -417.41621688 energy(sigma->0) = -417.41520816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.5054658E-01 (-0.1456408E-03) number of electron 674.0000007 magnetization 0.0443325 augmentation part 200.2217478 magnetization 0.0674704 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.060843 electrons x Angstroem Tr[quadrupol] -14407.587710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 6.531083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85111E-02 rms(broyden)= 0.85102E-02 rms(prec ) = 0.88997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 22.7659 9.7094 3.0297 2.5088 2.5088 2.0239 2.0239 1.7070 1.2865 1.2865 1.0987 1.0987 0.7841 0.7841 0.5941 0.5941 0.6801 0.6801 0.5612 0.5612 0.5382 0.1023 0.3958 0.3831 0.3660 0.3374 0.3167 0.3167 0.2896 0.2896 0.1641 0.1676 0.1749 0.1761 0.1908 0.1942 0.2724 0.2357 0.2389 0.2493 0.2440 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18317694 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400026.53154867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57034433 PAW double counting = 62534.79480575 -60913.93175253 entropy T*S EENTRO = 0.00144955 eigenvalues EBANDS = -2589.26071159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46525037 eV energy without entropy = -417.46669992 energy(sigma->0) = -417.46573356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.4392057E-01 (-0.6288735E-04) number of electron 674.0000007 magnetization -0.0150187 augmentation part 200.2209460 magnetization -0.0094494 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.061146 electrons x Angstroem Tr[quadrupol] -14407.439185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 6.381156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75923E-02 rms(broyden)= 0.75920E-02 rms(prec ) = 0.86557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 22.9595 10.4645 3.0651 2.5051 2.5051 2.1067 2.1067 1.9514 1.4049 1.4049 1.1122 1.1122 0.7864 0.7864 0.6697 0.6697 0.7248 0.6515 0.5741 0.5741 0.5352 0.1018 0.4356 0.4356 0.3724 0.3724 0.2935 0.2935 0.3249 0.3178 0.3059 0.1641 0.1676 0.1750 0.1760 0.1907 0.1942 0.2732 0.2354 0.2388 0.2427 0.2440 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03324878 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400025.09954952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52862867 PAW double counting = 62534.52955364 -60913.65946573 entropy T*S EENTRO = 0.00145310 eigenvalues EBANDS = -2590.55202574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50917094 eV energy without entropy = -417.51062404 energy(sigma->0) = -417.50965531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) :-0.2666910E-01 (-0.2145177E-04) number of electron 674.0000007 magnetization -0.0155265 augmentation part 200.2212564 magnetization -0.0053422 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.055909 electrons x Angstroem Tr[quadrupol] -14407.426213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 5.667822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58594E-02 rms(broyden)= 0.58592E-02 rms(prec ) = 0.70061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 22.8931 11.0840 3.0532 2.5080 2.5080 2.2253 2.2253 2.0244 1.4608 1.4608 1.1196 1.1196 0.7938 0.7938 0.7489 0.7489 0.7279 0.6489 0.5818 0.5818 0.5431 0.1055 0.4635 0.4635 0.3729 0.3729 0.1641 0.1676 0.1759 0.1751 0.1908 0.1942 0.3392 0.3231 0.3184 0.2910 0.2910 0.3019 0.2725 0.2491 0.2355 0.2393 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31993246 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400025.59376866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50436114 PAW double counting = 62532.97630917 -60912.10179257 entropy T*S EENTRO = 0.00145209 eigenvalues EBANDS = -2589.35131952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53584004 eV energy without entropy = -417.53729214 energy(sigma->0) = -417.53632407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9207 total energy-change (2. order) :-0.1256469E-01 (-0.1119120E-04) number of electron 674.0000007 magnetization 0.0071596 augmentation part 200.2213163 magnetization 0.0145816 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.048294 electrons x Angstroem Tr[quadrupol] -14407.452477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 4.895805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52014E-02 rms(broyden)= 0.52012E-02 rms(prec ) = 0.69823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 18.5716 9.9212 2.4039 2.4039 2.6247 2.0888 2.0888 1.2767 1.2767 1.3526 0.9423 0.9423 0.8000 0.8000 0.7419 0.5395 0.5395 0.5816 0.5816 0.4996 0.1054 0.3993 0.3825 0.3722 0.1639 0.1674 0.1762 0.1789 0.1939 0.2152 0.3285 0.3208 0.3049 0.3022 0.2889 0.2732 0.2349 0.2479 0.2451 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.54793927 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400026.63477531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49465208 PAW double counting = 62531.80400310 -60910.92858168 entropy T*S EENTRO = 0.00149377 eigenvalues EBANDS = -2587.54212182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54840473 eV energy without entropy = -417.54989850 energy(sigma->0) = -417.54890266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8200 total energy-change (2. order) :-0.2396127E-02 (-0.4120166E-05) number of electron 674.0000007 magnetization 0.0052265 augmentation part 200.2218047 magnetization 0.0084344 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.044253 electrons x Angstroem Tr[quadrupol] -14407.478798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 4.486151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42175E-02 rms(broyden)= 0.42173E-02 rms(prec ) = 0.58319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 18.5747 10.1483 2.4027 2.4027 2.6058 2.4198 1.9985 1.3886 1.3022 1.3022 1.0176 1.0176 0.8151 0.8151 0.7411 0.5864 0.5864 0.5248 0.5248 0.4650 0.4650 0.1050 0.3932 0.3932 0.3754 0.1639 0.1674 0.1763 0.1784 0.1940 0.2144 0.3312 0.3206 0.3036 0.2844 0.2805 0.2683 0.2348 0.2480 0.2453 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13829603 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400027.45048734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49419490 PAW double counting = 62531.89401292 -60911.02476138 entropy T*S EENTRO = 0.00152713 eigenvalues EBANDS = -2586.31256896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55080086 eV energy without entropy = -417.55232799 energy(sigma->0) = -417.55130990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7224 total energy-change (2. order) :-0.2138255E-02 (-0.2069006E-05) number of electron 674.0000007 magnetization 0.0018975 augmentation part 200.2215893 magnetization 0.0040337 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.040191 electrons x Angstroem Tr[quadrupol] -14407.507288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 4.074329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38838E-02 rms(broyden)= 0.38837E-02 rms(prec ) = 0.55674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 18.5991 10.3444 2.4057 2.4057 2.6314 2.6314 2.0905 1.6568 1.2108 1.2108 1.0658 1.0658 0.8820 0.8820 0.7417 0.6568 0.5319 0.5319 0.5551 0.5551 0.5287 0.1093 0.3950 0.3787 0.3787 0.3422 0.1639 0.1674 0.1763 0.1779 0.1936 0.2137 0.3234 0.3036 0.2952 0.2952 0.2738 0.2559 0.2350 0.2421 0.2479 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72648420 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400028.26203840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49395861 PAW double counting = 62531.73451554 -60910.86814402 entropy T*S EENTRO = 0.00149929 eigenvalues EBANDS = -2585.08820019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55293911 eV energy without entropy = -417.55443841 energy(sigma->0) = -417.55343888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7330 total energy-change (2. order) :-0.1945961E-02 (-0.2489725E-05) number of electron 674.0000007 magnetization 0.0052339 augmentation part 200.2215454 magnetization 0.0064138 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.034141 electrons x Angstroem Tr[quadrupol] -14407.552046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 3.461066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32849E-02 rms(broyden)= 0.32847E-02 rms(prec ) = 0.47990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 18.6084 10.6350 2.4198 2.4198 2.9661 2.6839 2.1123 1.8780 1.2154 1.1254 1.1254 1.0192 1.0192 0.8359 0.8359 0.7420 0.5346 0.5346 0.5904 0.5904 0.5210 0.4522 0.1132 0.3796 0.3796 0.3872 0.3356 0.1639 0.1674 0.1763 0.1783 0.1936 0.2067 0.3191 0.3030 0.2937 0.2937 0.2735 0.2350 0.2412 0.2505 0.2481 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11323391 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400029.47880929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49446530 PAW double counting = 62531.11636238 -60910.25190127 entropy T*S EENTRO = 0.00151960 eigenvalues EBANDS = -2583.25874157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55488508 eV energy without entropy = -417.55640468 energy(sigma->0) = -417.55539161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6969 total energy-change (2. order) :-0.1075299E-02 (-0.1667690E-05) number of electron 674.0000007 magnetization 0.0034183 augmentation part 200.2215418 magnetization 0.0031479 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.029512 electrons x Angstroem Tr[quadrupol] -14407.593693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.991767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17873E-02 rms(broyden)= 0.17870E-02 rms(prec ) = 0.25125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 18.6054 10.8202 3.3522 2.4264 2.4264 2.6353 1.9911 1.9911 1.1773 1.1773 1.2326 1.0722 1.0722 0.8451 0.8451 0.7441 0.6062 0.6062 0.5306 0.5306 0.5519 0.4756 0.1126 0.3952 0.3789 0.3700 0.3700 0.3445 0.1639 0.1674 0.2064 0.1936 0.1766 0.1772 0.3173 0.3030 0.2917 0.2917 0.2729 0.2350 0.2506 0.2411 0.2478 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.64394406 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400030.54011486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49585878 PAW double counting = 62530.66621987 -60909.80266583 entropy T*S EENTRO = 0.00153365 eigenvalues EBANDS = -2581.72972189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55596038 eV energy without entropy = -417.55749403 energy(sigma->0) = -417.55647159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6467 total energy-change (2. order) :-0.4319529E-03 (-0.7169110E-06) number of electron 674.0000007 magnetization 0.0029042 augmentation part 200.2214941 magnetization 0.0027160 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.026819 electrons x Angstroem Tr[quadrupol] -14407.621582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 2.718801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79804E-03 rms(broyden)= 0.79741E-03 rms(prec ) = 0.94622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 10.5044 10.5044 3.3624 2.4842 2.4842 2.1045 2.1045 1.5351 1.2483 0.9637 0.9637 0.8633 0.7829 0.7829 0.7415 0.5817 0.5817 0.5426 0.5426 0.5251 0.0792 0.4200 0.3972 0.3684 0.1638 0.1676 0.1763 0.1763 0.1941 0.3239 0.3098 0.3042 0.2889 0.2790 0.2721 0.2356 0.2363 0.2443 0.2475 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37098184 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400031.20612300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49719494 PAW double counting = 62530.46224075 -60909.59895205 entropy T*S EENTRO = 0.00153071 eigenvalues EBANDS = -2580.79225135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55639233 eV energy without entropy = -417.55792303 energy(sigma->0) = -417.55690256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5970 total energy-change (2. order) :-0.7548238E-04 (-0.4481051E-06) number of electron 674.0000007 magnetization -0.0068503 augmentation part 200.2214736 magnetization -0.0067503 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.024820 electrons x Angstroem Tr[quadrupol] -14407.644382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 2.516171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69811E-03 rms(broyden)= 0.69753E-03 rms(prec ) = 0.80913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 10.5288 10.5288 3.5302 2.5618 2.5618 2.1407 2.1407 1.6282 1.2742 0.9909 0.9909 0.9353 0.7923 0.7923 0.7514 0.5825 0.5825 0.5813 0.5367 0.5367 0.4747 0.0748 0.4172 0.3817 0.3753 0.1638 0.1676 0.1762 0.1762 0.1940 0.3232 0.3086 0.3025 0.2887 0.2728 0.2320 0.2347 0.2544 0.2444 0.2475 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16835491 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400031.73388792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49895962 PAW double counting = 62530.34716754 -60909.48353766 entropy T*S EENTRO = 0.00153573 eigenvalues EBANDS = -2580.06404586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55646781 eV energy without entropy = -417.55800354 energy(sigma->0) = -417.55697972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5245 total energy-change (2. order) :-0.1996365E-03 (-0.2173739E-06) number of electron 674.0000007 magnetization -0.0032179 augmentation part 200.2215419 magnetization -0.0011909 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.023397 electrons x Angstroem Tr[quadrupol] -14407.653723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 2.371865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60251E-03 rms(broyden)= 0.60187E-03 rms(prec ) = 0.72997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 10.6186 10.6186 3.6693 2.4443 2.4443 2.2405 2.1334 1.7780 1.3510 1.0722 1.0099 1.0099 0.7802 0.7802 0.7371 0.7371 0.5831 0.5831 0.5788 0.5206 0.5206 0.0793 0.4418 0.3969 0.3688 0.3486 0.1638 0.1676 0.1758 0.1758 0.1945 0.3242 0.3078 0.3015 0.2889 0.2727 0.2298 0.2352 0.2533 0.2444 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02405106 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400031.92955410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49886168 PAW double counting = 62530.27136296 -60909.40810224 entropy T*S EENTRO = 0.00153408 eigenvalues EBANDS = -2579.72380675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55666745 eV energy without entropy = -417.55820153 energy(sigma->0) = -417.55717881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3887 total energy-change (2. order) :-0.8440929E-04 (-0.1665120E-06) number of electron 674.0000007 magnetization 0.0018902 augmentation part 200.2215370 magnetization 0.0030959 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.022348 electrons x Angstroem Tr[quadrupol] -14407.663472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 2.265492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35636E-03 rms(broyden)= 0.35532E-03 rms(prec ) = 0.43353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 10.6831 10.6831 3.9391 2.4189 2.4189 2.2169 2.0516 2.0516 1.6103 1.1767 1.0233 1.0233 0.7697 0.7697 0.7919 0.7919 0.5820 0.5820 0.5899 0.5358 0.5294 0.5294 0.0789 0.4208 0.4000 0.3628 0.3494 0.1638 0.1676 0.1760 0.1760 0.1943 0.3241 0.3064 0.3016 0.2883 0.2726 0.2291 0.2350 0.2532 0.2468 0.2468 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91768023 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.12791716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49914007 PAW double counting = 62530.24604661 -60909.38255421 entropy T*S EENTRO = 0.00153331 eigenvalues EBANDS = -2579.41966656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55675186 eV energy without entropy = -417.55828517 energy(sigma->0) = -417.55726296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4221 total energy-change (2. order) :-0.4390519E-04 (-0.1638112E-06) number of electron 674.0000007 magnetization -0.0003591 augmentation part 200.2215194 magnetization -0.0003206 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.021755 electrons x Angstroem Tr[quadrupol] -14407.633199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.426538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30266E-03 rms(broyden)= 0.30141E-03 rms(prec ) = 0.38439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 10.6930 10.6930 4.0708 2.3889 2.3889 2.1800 2.1518 2.1518 1.6962 1.2503 1.0453 1.0453 0.7860 0.7860 0.7402 0.7402 0.7422 0.5700 0.5700 0.0571 0.5850 0.5158 0.5158 0.4564 0.4183 0.3764 0.3764 0.1639 0.1676 0.1762 0.1762 0.1943 0.3232 0.3080 0.3080 0.3032 0.2852 0.2726 0.2282 0.2348 0.2519 0.2474 0.2474 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07872677 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.29548570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49953114 PAW double counting = 62530.21300631 -60909.34897721 entropy T*S EENTRO = 0.00153542 eigenvalues EBANDS = -2578.41411832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55679576 eV energy without entropy = -417.55833118 energy(sigma->0) = -417.55730757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.5223554E-04 (-0.7544528E-07) number of electron 674.0000007 magnetization -0.0006890 augmentation part 200.2215106 magnetization -0.0003051 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.021146 electrons x Angstroem Tr[quadrupol] -14407.618418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.008043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18155E-03 rms(broyden)= 0.17951E-03 rms(prec ) = 0.24392E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 11.1796 5.1936 5.1936 2.3307 2.3307 1.9496 1.4486 1.4486 1.5775 1.2650 1.0949 0.8395 0.8395 0.7561 0.5305 0.5305 0.6440 0.6440 0.6100 0.0634 0.5172 0.5172 0.4010 0.3840 0.3709 0.1639 0.1676 0.1742 0.1837 0.3380 0.3168 0.3096 0.3006 0.2261 0.2800 0.2721 0.2356 0.2442 0.2515 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66023218 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.35410223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49952516 PAW double counting = 62530.18457657 -60909.32027366 entropy T*S EENTRO = 0.00153271 eigenvalues EBANDS = -2577.93732457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55684800 eV energy without entropy = -417.55838070 energy(sigma->0) = -417.55735890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3533 total energy-change (2. order) :-0.3468077E-04 (-0.7574053E-07) number of electron 674.0000007 magnetization 0.0000421 augmentation part 200.2215235 magnetization 0.0004314 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.020568 electrons x Angstroem Tr[quadrupol] -14407.615110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.796358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16978E-03 rms(broyden)= 0.16761E-03 rms(prec ) = 0.23150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 11.1767 5.3289 5.3289 2.4140 2.4140 1.9444 1.4305 1.4305 1.6028 1.4300 1.1635 0.8361 0.8361 0.7782 0.6706 0.6706 0.5177 0.5177 0.0676 0.6014 0.5571 0.5571 0.5181 0.1639 0.1676 0.1743 0.1837 0.4010 0.3827 0.3706 0.3380 0.3162 0.3075 0.2990 0.2260 0.2789 0.2720 0.2354 0.2441 0.2516 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44854827 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.42611224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49953562 PAW double counting = 62530.16391144 -60909.29934987 entropy T*S EENTRO = 0.00153380 eigenvalues EBANDS = -2577.65393555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55688268 eV energy without entropy = -417.55841648 energy(sigma->0) = -417.55739395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2763 total energy-change (2. order) :-0.1378947E-04 (-0.2553851E-07) number of electron 674.0000007 magnetization -0.0000523 augmentation part 200.2215142 magnetization 0.0001289 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.020278 electrons x Angstroem Tr[quadrupol] -14407.615525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.724651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12774E-03 rms(broyden)= 0.12485E-03 rms(prec ) = 0.17101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 11.1780 5.4508 5.4508 2.5180 2.5180 1.4343 1.4343 1.9039 1.8209 1.5654 1.1929 0.9199 0.8221 0.8221 0.7570 0.6550 0.6550 0.5068 0.5068 0.0674 0.5719 0.5719 0.5120 0.1639 0.1676 0.1743 0.1837 0.4017 0.3906 0.3719 0.3565 0.3356 0.3163 0.2244 0.3031 0.2989 0.2787 0.2720 0.2353 0.2444 0.2516 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37684175 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.46904326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49957873 PAW double counting = 62530.16617269 -60909.30155547 entropy T*S EENTRO = 0.00153360 eigenvalues EBANDS = -2577.53941036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55689647 eV energy without entropy = -417.55843007 energy(sigma->0) = -417.55740767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2846 total energy-change (2. order) :-0.1518929E-04 (-0.2777906E-07) number of electron 674.0000007 magnetization -0.0001621 augmentation part 200.2215043 magnetization -0.0000288 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.020019 electrons x Angstroem Tr[quadrupol] -14407.618880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.715387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88474E-04 rms(broyden)= 0.84242E-04 rms(prec ) = 0.11651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 11.1775 5.7050 5.7050 2.5971 2.5971 2.0562 1.8947 1.4473 1.4473 1.5789 1.2445 1.0683 0.8309 0.8309 0.7923 0.5187 0.5187 0.6636 0.6636 0.0677 0.6137 0.5762 0.5353 0.5184 0.4017 0.3873 0.3694 0.1639 0.1676 0.1743 0.1837 0.3347 0.3165 0.3123 0.2223 0.2988 0.2887 0.2786 0.2720 0.2355 0.2425 0.2505 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36757716 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.50615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49958219 PAW double counting = 62530.17185980 -60909.30726166 entropy T*S EENTRO = 0.00153293 eigenvalues EBANDS = -2577.49303234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55691166 eV energy without entropy = -417.55844459 energy(sigma->0) = -417.55742263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2741 total energy-change (2. order) :-0.7731389E-05 (-0.2305004E-07) number of electron 674.0000007 magnetization -0.0001621 augmentation part 200.2215043 magnetization -0.0000288 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.019818 electrons x Angstroem Tr[quadrupol] -14407.624498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.767347 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41953815 Ewald energy TEWEN = 350159.75835254 -Hartree energ DENC = -400032.53775038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49961589 PAW double counting = 62530.17591523 -60909.31138716 entropy T*S EENTRO = 0.00153369 eigenvalues EBANDS = -2577.51337065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55691939 eV energy without entropy = -417.55845308 energy(sigma->0) = -417.55743062 -------------------------------------------------------------------------------------------------------- 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 -73.9191 2 -73.9152 3 -73.9216 4 -73.9109 5 -73.9216 6 -73.8979 7 -73.9161 8 -73.9210 9 -73.8961 10 -73.9137 11 -73.9121 12 -73.9129 13 -73.8990 14 -73.9078 15 -73.9154 16 -73.9047 17 -74.4238 18 -74.4204 19 -74.4280 20 -74.4130 21 -74.4198 22 -74.4162 23 -74.4202 24 -74.3976 25 -74.4272 26 -74.4320 27 -74.4130 28 -74.3997 29 -74.4390 30 -74.4278 31 -74.3947 32 -74.4332 33 -74.4083 34 -74.3885 35 -74.4263 36 -74.4051 37 -74.3969 38 -74.4055 39 -74.4058 40 -74.3994 41 -74.4090 42 -74.4189 43 -74.4185 44 -74.4072 45 -74.4072 46 -74.4112 47 -74.4094 48 -74.3978 49 -73.9784 50 -73.8701 51 -74.1435 52 -73.8805 53 -73.8931 54 -73.9079 55 -73.8881 56 -73.9183 57 -73.8745 58 -73.8853 59 -73.9014 60 -73.9116 61 -73.9183 62 -73.8988 63 -73.9257 64 -73.9147 65 -41.1281 66 -41.1496 67 -40.0647 68 -40.7980 69 -77.6121 70 -77.1047 71 -76.1057 72 -76.6214 73 -94.4401 E-fermi : -0.2446 XC(G=0): -5.1608 alpha+bet : -5.3827 Fermi energy: -0.2446415830 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8493 1.00000 2 -22.3127 1.00000 3 -21.5863 1.00000 4 -21.1172 1.00000 5 -10.0281 1.00000 6 -9.8595 1.00000 7 -9.8496 1.00000 8 -9.5328 1.00000 9 -8.5016 1.00000 10 -8.0194 1.00000 11 -8.0150 1.00000 12 -8.0109 1.00000 13 -8.0081 1.00000 14 -8.0039 1.00000 15 -8.0017 1.00000 16 -7.5643 1.00000 17 -7.3735 1.00000 18 -7.3270 1.00000 19 -7.0850 1.00000 20 -7.0797 1.00000 21 -7.0767 1.00000 22 -6.9654 1.00000 23 -6.9382 1.00000 24 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-.258E+01 0.668E-06 -.425E-04 0.360E-03 ----------------------------------------------------------------------------------------------- -.307E+02 0.931E+01 0.254E+02 -.227E-12 -.256E-12 0.341E-11 0.307E+02 -.931E+01 -.253E+02 0.456E-04 -.469E-04 -.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06383 6.39207 29.05132 -0.002694 0.002531 -0.113244 9.67872 8.79123 29.04935 0.000926 -0.003933 -0.108954 8.29369 6.39242 29.05053 0.001757 0.001469 -0.118567 6.90688 8.79295 29.04685 -0.000100 0.000469 -0.129191 12.45065 3.99088 0.00449 -0.005773 -0.002601 -0.109044 11.06480 1.59169 29.05102 -0.013149 -0.004337 -0.128947 9.67933 3.99058 29.04907 -0.001337 -0.002167 -0.129334 2.75006 1.59191 0.00590 -0.005128 -0.001978 -0.109240 15.22101 8.79302 29.04678 -0.000521 0.013615 -0.123763 13.83504 6.39147 0.00009 -0.002165 0.009505 -0.112180 12.45005 8.79164 29.04876 -0.000095 0.001211 -0.126072 5.52036 6.39219 29.04961 0.003197 0.005965 -0.115408 8.29332 1.58967 29.05018 0.011355 -0.003879 -0.129124 6.90670 3.99015 29.04933 0.007444 -0.001155 -0.109531 5.52033 1.58992 0.00331 0.006662 -0.004494 -0.111783 4.13398 3.99026 0.00458 0.000619 -0.000337 -0.125336 12.45061 7.18973 2.27866 -0.004659 -0.012703 0.118007 11.06645 4.79042 2.27959 0.006475 0.009084 0.108889 9.67996 7.19033 2.28048 0.000833 -0.002752 0.134243 13.83897 4.78925 2.28845 0.033052 -0.024527 0.184942 11.06457 9.59043 2.27950 -0.012625 -0.002953 0.115659 4.13737 2.39262 2.29292 -0.014309 0.033699 0.165943 8.29542 9.59240 2.27773 0.012604 -0.000318 0.109055 12.45841 2.39357 2.28861 0.047108 0.024967 0.148198 8.29394 4.78938 2.27359 0.009296 0.015846 0.099594 6.90799 7.19203 2.27320 0.011873 0.002089 0.105968 5.52141 4.78989 2.27865 -0.038360 -0.016797 0.159598 15.22198 7.18964 2.27436 0.001511 -0.040148 0.129502 9.68133 2.39051 2.27855 0.012532 -0.017979 0.108073 13.83637 9.59238 2.27780 0.013929 0.011498 0.105718 6.90462 2.39089 2.27891 -0.035039 0.011507 0.121986 16.61014 9.59502 2.27416 -0.002597 0.010484 0.102438 5.51254 3.19108 4.55415 -0.021688 -0.004433 -0.034934 4.13772 5.58486 4.55257 -0.000087 0.003587 -0.027002 2.76539 3.19493 4.58119 0.014007 0.012108 -0.001537 12.45022 5.58684 4.54295 0.002561 0.000569 -0.000316 6.91049 0.78862 4.53698 0.002469 0.008091 -0.003594 11.06876 7.98731 4.53873 0.004713 0.007947 -0.006621 4.13570 0.78287 4.54403 0.001527 0.009675 -0.000221 13.84133 7.99150 4.53014 0.002536 0.002215 0.001213 9.68170 5.58284 4.53907 0.004623 0.001709 -0.016253 8.29902 3.18012 4.52402 -0.004754 0.009163 0.011117 6.91370 5.59422 4.52378 -0.005286 -0.004666 0.006646 11.07308 3.18322 4.53648 -0.004538 0.005890 0.002301 8.29342 7.99091 4.53462 0.000187 0.006056 -0.006845 1.36715 0.79187 4.53763 -0.004163 0.003498 -0.004684 5.52077 7.99769 4.52158 -0.005001 -0.001113 0.003141 9.68314 0.78850 4.54148 -0.000149 0.004074 -0.005462 6.91970 3.98226 6.78117 0.022485 -0.001284 -0.082989 5.52642 1.56279 6.83654 -0.001378 0.025843 -0.003316 4.12007 3.98749 6.90493 0.017909 -0.013435 -0.039581 8.29826 1.57743 6.84757 -0.005262 0.027085 -0.006308 5.53435 6.41109 6.80926 0.004119 -0.018247 0.012149 15.22516 8.78868 6.83971 -0.000107 0.008699 -0.017922 13.82506 6.40395 6.83100 -0.000331 -0.000332 -0.003963 12.45340 8.78362 6.84089 0.000292 0.004523 -0.015296 2.74434 1.56528 6.84834 0.001655 0.009765 -0.003737 12.43114 3.98565 6.84810 0.006893 0.002506 -0.011159 11.06650 1.58143 6.84544 -0.012126 0.003549 -0.014192 9.68857 3.98186 6.83797 -0.045004 0.011780 0.007782 9.68193 8.77923 6.84354 -0.003618 0.004158 -0.017188 8.30521 6.39072 6.84083 -0.028621 -0.029817 0.016272 6.91153 8.78563 6.83666 -0.003916 -0.001351 -0.017451 11.06397 6.38540 6.84535 -0.003847 0.007283 -0.017124 7.52246 3.46114 9.38965 0.254655 -0.390162 -0.144264 7.44131 4.98153 9.17991 0.567797 0.875346 -0.536178 5.25420 4.27113 9.35121 0.172883 -0.006531 -0.002847 3.98642 5.18923 9.28115 -0.256438 0.771948 0.102743 6.97504 4.24062 9.58198 -0.929516 -0.447286 0.133429 4.27636 4.27640 9.18953 -0.060043 -0.905742 -0.177726 8.61961 4.36344 11.74286 1.080471 0.538840 0.139221 6.53270 5.59048 12.23759 -2.044799 4.724753 0.853459 7.20293 4.42398 11.95733 1.236271 -5.277141 -0.188857 ----------------------------------------------------------------------------------- total drift: 0.000348 0.000245 -0.002731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2078012380 eV energy without entropy= -455.2093349311 energy(sigma->0) = -455.20831247 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.795 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.795 4 0.376 0.215 7.204 7.795 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.794 8 0.376 0.216 7.203 7.795 9 0.375 0.215 7.205 7.795 10 0.376 0.216 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.216 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.376 0.215 7.204 7.794 15 0.376 0.216 7.203 7.795 16 0.377 0.216 7.203 7.795 17 0.366 0.275 7.198 7.838 18 0.366 0.275 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 0.275 7.198 7.839 24 0.365 0.274 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.367 0.275 7.196 7.838 30 0.366 0.275 7.197 7.837 31 0.365 0.274 7.201 7.841 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.835 34 0.365 0.272 7.198 7.834 35 0.365 0.273 7.192 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.836 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 7.176 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 7.207 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 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.167 0.637 0.360 2.163 66 1.179 0.666 0.369 2.214 67 1.148 0.695 0.344 2.187 68 1.190 0.652 0.365 2.207 69 0.147 0.646 0.000 0.793 70 0.147 0.641 0.000 0.788 71 0.154 0.627 0.000 0.782 72 0.154 0.635 0.000 0.790 73 0.518 0.712 0.137 1.367 -------------------------------------------------- tot 29.50 21.58 462.42 513.50 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): 5781.860 User time (sec): 4775.488 System time (sec): 1006.372 Elapsed time (sec): 5786.458 Maximum memory used (kb): 217768. Average memory used (kb): N/A Minor page faults: 201002 Major page faults: 0 Voluntary context switches: 3370