vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 05:33:39 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 2.79 26 2.79 23 2.79 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.80 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79 31 2.79 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 31 2.79 27 2.79 15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 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 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77 30 2.77 10 2.78 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 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 16 2.79 35 2.79 5 2.79 10 2.80 21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.78 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 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 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.80 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 31 2.77 19 2.77 18 2.77 27 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 25 2.77 27 2.77 3 2.78 12 2.78 4 2.79 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.79 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 48 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 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 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 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 2.78 58 2.79 20 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 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 18 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 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 49 2.79 39 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 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 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.498 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73 66 0.412 0.519 0.316- 69 0.98 65 1.55 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71 68 0.089 0.541 0.319- 70 0.97 67 1.57 51 2.67 69 0.408 0.441 0.330- 65 0.98 66 0.98 70 0.163 0.445 0.316- 68 0.97 67 0.99 71 0.551 0.455 0.404- 72 0.295 0.586 0.421- 73 0.422 0.457 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) 0.665055630 0.665739960 0.999933440 0.415192520 0.915607890 0.999867070 0.415183440 0.665775240 0.999905220 0.165089850 0.915789900 0.999776170 0.915183830 0.415651890 0.000125990 0.915118700 0.165774530 0.999919100 0.665238910 0.415621750 0.999852370 0.165150760 0.165799080 0.000174180 0.914987460 0.915807300 0.999775140 0.915038360 0.665683170 0.999974460 0.665132740 0.915654220 0.999842530 0.165050500 0.665754680 0.999874290 0.665262160 0.165565440 0.999890200 0.415185470 0.415577360 0.999866450 0.415131870 0.165591370 0.000084850 0.165085380 0.415589420 0.000124710 0.748604560 0.748805510 0.078460540 0.748700560 0.498933310 0.078490310 0.498669570 0.748875800 0.078527080 0.998863600 0.498786620 0.078813400 0.498563090 0.998846160 0.078488780 0.248563360 0.249221270 0.078961690 0.248708270 0.999052390 0.078426270 0.999086600 0.249312820 0.078809330 0.498683450 0.498830840 0.078282000 0.248565260 0.749055890 0.078270270 0.248564990 0.498858930 0.078471060 0.998591580 0.748774760 0.078316070 0.748757610 0.248961770 0.078454160 0.748480950 0.999059340 0.078427980 0.498246520 0.249024510 0.078470050 0.998517690 0.999331750 0.078302250 0.331029990 0.332350370 0.156745030 0.082382410 0.581667300 0.156693740 0.083063120 0.332764610 0.157682420 0.832039860 0.581873980 0.156368280 0.582241220 0.082144430 0.156161810 0.582431510 0.831888210 0.156221390 0.332261760 0.081547260 0.156404850 0.832290360 0.832319290 0.155928210 0.582537300 0.581458420 0.156231350 0.582938330 0.331220620 0.155720330 0.332277030 0.582637080 0.155712050 0.832986870 0.331541250 0.156146040 0.331916700 0.832259750 0.156080760 0.082077880 0.082477810 0.156183710 0.081478870 0.832959570 0.155634940 0.832328910 0.082128550 0.156316960 0.416785550 0.414753350 0.233390000 0.417082020 0.162785360 0.235313330 0.164001000 0.415284220 0.237659010 0.666323810 0.164313200 0.235693500 0.165341250 0.667699470 0.234381940 0.915590360 0.915349160 0.235420140 0.913496210 0.666971970 0.235124160 0.665853910 0.914818870 0.235460840 0.166023080 0.163031410 0.235718100 0.913704350 0.415109570 0.235708400 0.915804700 0.164711280 0.235617630 0.666490850 0.414722730 0.235367360 0.416102030 0.914361040 0.235551530 0.416303630 0.665570310 0.235469200 0.165890080 0.915023150 0.235315250 0.665414550 0.665047100 0.235613710 0.498471180 0.360154170 0.323190920 0.411741130 0.519424960 0.315858490 0.251610720 0.444774920 0.321878680 0.088881920 0.540888330 0.319492750 0.407792680 0.441336880 0.329881280 0.163321370 0.444634370 0.316253590 0.550700680 0.454896230 0.404229220 0.295274760 0.585505720 0.421446630 0.421624980 0.457198280 0.411556430 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) 0.66505563 0.66573996 0.99993344 0.41519252 0.91560789 0.99986707 0.41518344 0.66577524 0.99990522 0.16508985 0.91578990 0.99977617 0.91518383 0.41565189 0.00012599 0.91511870 0.16577453 0.99991910 0.66523891 0.41562175 0.99985237 0.16515076 0.16579908 0.00017418 0.91498746 0.91580730 0.99977514 0.91503836 0.66568317 0.99997446 0.66513274 0.91565422 0.99984253 0.16505050 0.66575468 0.99987429 0.66526216 0.16556544 0.99989020 0.41518547 0.41557736 0.99986645 0.41513187 0.16559137 0.00008485 0.16508538 0.41558942 0.00012471 0.74860456 0.74880551 0.07846054 0.74870056 0.49893331 0.07849031 0.49866957 0.74887580 0.07852708 0.99886360 0.49878662 0.07881340 0.49856309 0.99884616 0.07848878 0.24856336 0.24922127 0.07896169 0.24870827 0.99905239 0.07842627 0.99908660 0.24931282 0.07880933 0.49868345 0.49883084 0.07828200 0.24856526 0.74905589 0.07827027 0.24856499 0.49885893 0.07847106 0.99859158 0.74877476 0.07831607 0.74875761 0.24896177 0.07845416 0.74848095 0.99905934 0.07842798 0.49824652 0.24902451 0.07847005 0.99851769 0.99933175 0.07830225 0.33102999 0.33235037 0.15674503 0.08238241 0.58166730 0.15669374 0.08306312 0.33276461 0.15768242 0.83203986 0.58187398 0.15636828 0.58224122 0.08214443 0.15616181 0.58243151 0.83188821 0.15622139 0.33226176 0.08154726 0.15640485 0.83229036 0.83231929 0.15592821 0.58253730 0.58145842 0.15623135 0.58293833 0.33122062 0.15572033 0.33227703 0.58263708 0.15571205 0.83298687 0.33154125 0.15614604 0.33191670 0.83225975 0.15608076 0.08207788 0.08247781 0.15618371 0.08147887 0.83295957 0.15563494 0.83232891 0.08212855 0.15631696 0.41678555 0.41475335 0.23339000 0.41708202 0.16278536 0.23531333 0.16400100 0.41528422 0.23765901 0.66632381 0.16431320 0.23569350 0.16534125 0.66769947 0.23438194 0.91559036 0.91534916 0.23542014 0.91349621 0.66697197 0.23512416 0.66585391 0.91481887 0.23546084 0.16602308 0.16303141 0.23571810 0.91370435 0.41510957 0.23570840 0.91580470 0.16471128 0.23561763 0.66649085 0.41472273 0.23536736 0.41610203 0.91436104 0.23555153 0.41630363 0.66557031 0.23546920 0.16589008 0.91502315 0.23531525 0.66541455 0.66504710 0.23561371 0.49847118 0.36015417 0.32319092 0.41174113 0.51942496 0.31585849 0.25161072 0.44477492 0.32187868 0.08888192 0.54088833 0.31949275 0.40779268 0.44133688 0.32988128 0.16332137 0.44463437 0.31625359 0.55070068 0.45489623 0.40422922 0.29527476 0.58550572 0.42144663 0.42162498 0.45719828 0.41155643 position of ions in cartesian coordinates (Angst): 11.06390123 6.39212681 29.05047663 9.67882430 8.79124297 29.04854842 8.29378886 6.39246555 29.04965677 6.90697001 8.79299054 29.04590756 12.45069685 3.99089697 0.00366031 11.06479214 1.59169027 29.05006002 9.67941548 3.99060758 29.04812135 2.75010882 1.59192599 0.00506035 15.22110615 8.79315761 29.04587764 13.83511990 6.39158154 29.05166836 12.45014330 8.79168781 29.04783548 5.52047604 6.39226815 29.04875818 8.29349864 1.58968269 29.04922041 6.90685197 3.99018137 29.04853041 5.52047291 1.58993165 0.00246510 4.13408418 3.99029716 0.00362313 12.45066955 7.18968376 2.27946781 11.06657989 4.79052660 2.28033270 9.68005501 7.19035865 2.28140095 13.83929928 4.78911815 2.28971924 11.06457263 9.59045829 2.28028825 4.13734268 2.39290723 2.29402742 8.29560050 9.59243842 2.27847218 12.45882616 2.39378625 2.28960100 8.29409720 4.78954273 2.27428079 6.90817190 7.19208779 2.27394000 5.52121460 4.78981244 2.27977344 15.22208014 7.18938851 2.27527060 9.68150770 2.39041563 2.27928245 13.83656866 9.59250515 2.27852186 6.90446414 2.39101803 2.27974409 16.61021104 9.59512070 2.27486910 5.51246395 3.19107435 4.55382093 4.13780903 5.58490006 4.55233084 2.76557642 3.19505169 4.58105437 12.45033180 5.58688451 4.54287544 6.91061361 0.78871278 4.53687699 11.06889038 7.98740537 4.53860793 4.13580599 0.78297903 4.54393788 13.84144009 7.99154440 4.53009034 9.68181828 5.58289449 4.53889729 8.29908376 3.18022701 4.52405093 6.91374158 5.59421144 4.52381037 11.07312427 3.18330556 4.53641883 8.29351739 7.99097272 4.53452229 1.36720084 0.79191374 4.53751323 5.52081767 7.99769207 4.52157014 9.68322274 0.78856031 4.54138447 6.92002404 3.98226961 6.78054205 5.52653905 1.56298965 6.83641943 4.12036990 3.98736677 6.90456708 8.29832731 1.57765926 6.84746428 5.53448040 6.41094112 6.80936030 15.22525076 8.78875876 6.83952251 13.82516663 6.40395600 6.83092358 12.45350812 8.78366716 6.84070495 2.74443770 1.56535210 6.84817897 12.43128768 3.98568987 6.84789716 11.06650368 1.58148144 6.84526007 9.68831194 3.98197561 6.83798913 9.68199609 8.77927129 6.84333971 8.30507228 6.39049791 6.84094783 6.91159164 8.78562857 6.83647521 11.06403970 6.38547429 6.84514619 7.52299662 3.45803356 9.38947523 7.44433888 4.98727794 9.17645047 5.25517031 4.27052282 9.35135150 3.98381227 5.19335928 9.28203448 6.96768545 4.23751235 9.58384632 4.27553600 4.26917332 9.18792907 8.62725771 4.36770295 11.74383318 6.51940328 5.62175479 12.24404044 7.20896965 4.38980617 11.95670629 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4716 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4219416E+04 (-0.2538550E+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] -14403.870162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010977 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122486 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.87647987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87133931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00008699 eigenvalues EBANDS = 2458.28085529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.41623806 eV energy without entropy = 4219.41632505 energy(sigma->0) = 4219.41626706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4325143E+04 (-0.3927445E+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] -14403.870162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010977 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122486 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.87647987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87133931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00370642 eigenvalues EBANDS = -1866.86579044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.72661426 eV energy without entropy = -105.73032068 energy(sigma->0) = -105.72784973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212254E+03 (-0.3006511E+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] -14403.870162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010977 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122486 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.87647987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87133931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01440237 eigenvalues EBANDS = -2188.10184400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.95197188 eV energy without entropy = -426.96637424 energy(sigma->0) = -426.95677267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8509673E+01 (-0.8404631E+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] -14403.870162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010977 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122486 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.87647987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87133931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01466712 eigenvalues EBANDS = -2196.61178159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46164471 eV energy without entropy = -435.47631183 energy(sigma->0) = -435.46653375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2859693E+00 (-0.2852523E+00) number of electron 674.0000006 magnetization 69.8782886 augmentation part 188.3687012 magnetization 53.6255853 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14403.870162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10052E+02 rms(broyden)= 0.10052E+02 rms(prec ) = 0.10126E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122486 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.87647987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87133931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01460976 eigenvalues EBANDS = -2196.89769355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74761403 eV energy without entropy = -435.76222379 energy(sigma->0) = -435.75248395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4598312E+02 (-0.1086291E+02) number of electron 674.0000007 magnetization 67.0927320 augmentation part 199.4983353 magnetization 51.1717214 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.894548 electrons x Angstroem Tr[quadrupol] -14391.160488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023411 eV added-field ion interaction 45.312053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72898E+01 rms(broyden)= 0.72892E+01 rms(prec ) = 0.78361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.94084471 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399732.15804708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.65557949 PAW double counting = 52158.34672296 -50450.39263793 entropy T*S EENTRO = 0.00839092 eigenvalues EBANDS = -2967.81281323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.76449841 eV energy without entropy = -389.77288933 energy(sigma->0) = -389.76729538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.4425577E+03 (-0.4732463E+02) number of electron 674.0000007 magnetization 65.5510496 augmentation part 180.8108005 magnetization 45.6737576 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.786810 electrons x Angstroem Tr[quadrupol] -14390.318834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.347534 eV added-field ion interaction -485.521747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15310E+02 rms(broyden)= 0.15309E+02 rms(prec ) = 0.20646E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6029 1.0624 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 866.78292084 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400588.36923240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.20957719 PAW double counting = 56087.23515887 -54412.05415372 entropy T*S EENTRO = 0.00262595 eigenvalues EBANDS = -1982.77652942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -832.32217092 eV energy without entropy = -832.32479687 energy(sigma->0) = -832.32304623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.3343605E+03 (-0.1182079E+02) number of electron 674.0000007 magnetization 62.7233822 augmentation part 195.6554966 magnetization 50.4754334 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.351883 electrons x Angstroem Tr[quadrupol] -14405.560812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.161823 eV added-field ion interaction 126.148454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91989E+01 rms(broyden)= 0.91986E+01 rms(prec ) = 0.10336E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6263 1.3954 0.3258 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1479.63883328 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400298.53338314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88581002 PAW double counting = 58064.74738543 -56414.28799288 entropy T*S EENTRO = -0.00885417 eigenvalues EBANDS = -2526.05094076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.96168046 eV energy without entropy = -497.95282629 energy(sigma->0) = -497.95872907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.7867868E+02 (-0.6728296E+01) number of electron 674.0000007 magnetization 60.0849503 augmentation part 200.1698991 magnetization 49.8240167 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.307218 electrons x Angstroem Tr[quadrupol] -14380.562102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002761 eV added-field ion interaction -17.394956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58393E+01 rms(broyden)= 0.58390E+01 rms(prec ) = 0.78166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.6842 0.6687 0.3703 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25448531 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399669.99563017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31305985 PAW double counting = 60839.74881904 -59219.11910960 entropy T*S EENTRO = -0.02193802 eigenvalues EBANDS = -2907.11015094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.28300277 eV energy without entropy = -419.26106475 energy(sigma->0) = -419.27569010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.2753289E+02 (-0.4179893E+01) number of electron 674.0000007 magnetization 58.3311750 augmentation part 199.8060905 magnetization 43.7704394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.597944 electrons x Angstroem Tr[quadrupol] -14411.292996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.197455 eV added-field ion interaction -116.092499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43402E+01 rms(broyden)= 0.43399E+01 rms(prec ) = 0.62522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 1.8064 0.5884 0.5884 0.3493 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.36224805 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400383.88638608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.09230731 PAW double counting = 61328.65156869 -59700.75299787 entropy T*S EENTRO = -0.03272224 eigenvalues EBANDS = -2076.83159032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.75011069 eV energy without entropy = -391.71738846 energy(sigma->0) = -391.73920328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.6893392E+01 (-0.2366643E+01) number of electron 674.0000006 magnetization 56.6893811 augmentation part 199.4238420 magnetization 40.2817362 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.090739 electrons x Angstroem Tr[quadrupol] -14426.042206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034806 eV added-field ion interaction -38.977978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43868E+01 rms(broyden)= 0.43866E+01 rms(prec ) = 0.54710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 2.0818 0.6774 0.4347 0.4347 0.1244 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.63941881 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400623.85732548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.29911220 PAW double counting = 61823.18024868 -60196.91102262 entropy T*S EENTRO = -0.01485246 eigenvalues EBANDS = -1906.83975983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.85671893 eV energy without entropy = -384.84186647 energy(sigma->0) = -384.85176811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10004 total energy-change (2. order) : 0.1036274E+02 (-0.7600823E+00) number of electron 674.0000007 magnetization 55.6378024 augmentation part 200.4828467 magnetization 39.2633203 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.307674 electrons x Angstroem Tr[quadrupol] -14417.318234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002769 eV added-field ion interaction -14.666812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28537E+01 rms(broyden)= 0.28529E+01 rms(prec ) = 0.36050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.0596 0.5524 0.5524 0.4648 0.4648 0.1239 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.98262136 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400422.87994398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44628266 PAW double counting = 62558.90845000 -60941.46424403 entropy T*S EENTRO = 0.00902829 eigenvalues EBANDS = -2111.14363434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49397828 eV energy without entropy = -374.50300657 energy(sigma->0) = -374.49698771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.6002245E-01 (-0.3552490E+00) number of electron 674.0000007 magnetization 54.9553422 augmentation part 200.8542978 magnetization 39.0055094 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.108071 electrons x Angstroem Tr[quadrupol] -14410.836264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction 4.829305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22526E+01 rms(broyden)= 0.22526E+01 rms(prec ) = 0.28452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6076 2.0710 0.5587 0.5587 0.5275 0.1240 0.3893 0.3893 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48116617 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400269.54398913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56365890 PAW double counting = 62471.02653608 -60853.49186451 entropy T*S EENTRO = -0.00316055 eigenvalues EBANDS = -2282.11376454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43395583 eV energy without entropy = -374.43079527 energy(sigma->0) = -374.43290231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) : 0.7235410E+00 (-0.1424581E+00) number of electron 674.0000007 magnetization 53.4081033 augmentation part 200.9158614 magnetization 37.6395854 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.217641 electrons x Angstroem Tr[quadrupol] -14406.511157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001386 eV added-field ion interaction 7.777476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14483E+01 rms(broyden)= 0.14482E+01 rms(prec ) = 0.16707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 2.1108 0.7949 0.7949 0.5295 0.4556 0.4556 0.1240 0.2605 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.42829216 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400187.79843484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.81128289 PAW double counting = 62475.53968888 -60858.13490202 entropy T*S EENTRO = -0.01683172 eigenvalues EBANDS = -2364.18697199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.71041487 eV energy without entropy = -373.69358315 energy(sigma->0) = -373.70480430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.4510115E+01 (-0.1400865E+00) number of electron 674.0000007 magnetization 51.3409857 augmentation part 201.1121934 magnetization 35.5811822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.456521 electrons x Angstroem Tr[quadrupol] -14399.334519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006097 eV added-field ion interaction 14.951860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12863E+01 rms(broyden)= 0.12862E+01 rms(prec ) = 0.14388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6432 2.0815 0.9751 0.9751 0.5450 0.5450 0.3668 0.3668 0.1240 0.2420 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59796558 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400049.68119533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98972998 PAW double counting = 62557.23883133 -60940.64374751 entropy T*S EENTRO = -0.00972533 eigenvalues EBANDS = -2509.35985085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.22053036 eV energy without entropy = -378.21080503 energy(sigma->0) = -378.21728858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.5376142E+01 (-0.1448490E+00) number of electron 674.0000007 magnetization 48.2666105 augmentation part 201.0057037 magnetization 33.0502855 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.738348 electrons x Angstroem Tr[quadrupol] -14397.190918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015949 eV added-field ion interaction 44.008833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12405E+01 rms(broyden)= 0.12405E+01 rms(prec ) = 0.14498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 1.8603 1.2544 1.2544 0.6568 0.6568 0.4108 0.4108 0.1240 0.3173 0.2690 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.64508614 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400004.18886544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.71834449 PAW double counting = 62538.36517725 -60920.15566970 entropy T*S EENTRO = -0.01249243 eigenvalues EBANDS = -2587.61571492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59667284 eV energy without entropy = -383.58418041 energy(sigma->0) = -383.59250870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.6243906E+01 (-0.2530364E+00) number of electron 674.0000007 magnetization 46.3611259 augmentation part 200.5740624 magnetization 31.8305874 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.935074 electrons x Angstroem Tr[quadrupol] -14396.928503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025580 eV added-field ion interaction 64.104358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95431E+00 rms(broyden)= 0.95428E+00 rms(prec ) = 0.10115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 1.8428 1.8428 0.9305 0.6645 0.6645 0.6398 0.3686 0.3686 0.1240 0.2656 0.2280 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.73098053 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400005.90910846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.86267911 PAW double counting = 62452.82595971 -60831.44423247 entropy T*S EENTRO = -0.00599480 eigenvalues EBANDS = -2611.54832429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.84057891 eV energy without entropy = -389.83458411 energy(sigma->0) = -389.83858064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) :-0.2311153E+01 (-0.6182677E-01) number of electron 674.0000007 magnetization 44.6654787 augmentation part 200.5030127 magnetization 30.5168297 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.062739 electrons x Angstroem Tr[quadrupol] -14396.435239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033042 eV added-field ion interaction 79.198171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65742E+00 rms(broyden)= 0.65740E+00 rms(prec ) = 0.67440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 1.9303 1.9303 0.6573 0.6573 0.8134 0.8134 0.4126 0.4126 0.3865 0.1240 0.2495 0.2495 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.81733120 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399992.16357904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.20187566 PAW double counting = 62451.34708116 -60829.45124412 entropy T*S EENTRO = -0.01090551 eigenvalues EBANDS = -2641.53975313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.15173201 eV energy without entropy = -392.14082650 energy(sigma->0) = -392.14809684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.2230907E+01 (-0.3624131E-01) number of electron 674.0000007 magnetization 42.2512290 augmentation part 200.5330890 magnetization 28.6302191 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.134337 electrons x Angstroem Tr[quadrupol] -14395.088810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037644 eV added-field ion interaction 81.149368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65382E+00 rms(broyden)= 0.65381E+00 rms(prec ) = 0.70192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.1132 2.1132 0.8414 0.8414 0.6878 0.6878 0.6649 0.4037 0.4037 0.1240 0.3142 0.2603 0.2359 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.76392627 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399967.91836841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.46729905 PAW double counting = 62464.56801907 -60843.11650259 entropy T*S EENTRO = -0.01379764 eigenvalues EBANDS = -2667.78067644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38263893 eV energy without entropy = -394.36884129 energy(sigma->0) = -394.37803972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.2686713E+01 (-0.6081711E-01) number of electron 674.0000007 magnetization 39.0572566 augmentation part 200.5146340 magnetization 26.3015217 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.155589 electrons x Angstroem Tr[quadrupol] -14394.324828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039067 eV added-field ion interaction 79.221871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67303E+00 rms(broyden)= 0.67302E+00 rms(prec ) = 0.74783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.2995 2.2995 1.0497 1.0497 0.6549 0.6549 0.6977 0.3908 0.3908 0.3794 0.1240 0.2858 0.2541 0.2278 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.83500573 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399957.63037851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.49077517 PAW double counting = 62429.54526449 -60808.10926855 entropy T*S EENTRO = -0.01513011 eigenvalues EBANDS = -2676.83308179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.06935181 eV energy without entropy = -397.05422170 energy(sigma->0) = -397.06430844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12007 total energy-change (2. order) :-0.3149574E+01 (-0.9244638E-01) number of electron 674.0000007 magnetization 34.4659697 augmentation part 200.4321137 magnetization 22.9111903 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.144848 electrons x Angstroem Tr[quadrupol] -14394.052383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038345 eV added-field ion interaction 68.238088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62684E+00 rms(broyden)= 0.62683E+00 rms(prec ) = 0.68653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 2.5680 2.5680 1.2115 1.2115 0.6468 0.6468 0.6197 0.6197 0.3918 0.3918 0.1240 0.3388 0.2553 0.2370 0.1887 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.85194555 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399962.69112028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.23154194 PAW double counting = 62360.54632048 -60738.69740758 entropy T*S EENTRO = -0.01582130 eigenvalues EBANDS = -2662.09184669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.21892611 eV energy without entropy = -400.20310481 energy(sigma->0) = -400.21365234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12593 total energy-change (2. order) :-0.3897205E+01 (-0.1514737E+00) number of electron 674.0000007 magnetization 28.6742270 augmentation part 200.2948889 magnetization 18.6989313 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.031215 electrons x Angstroem Tr[quadrupol] -14394.116581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031110 eV added-field ion interaction 49.157948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52510E+00 rms(broyden)= 0.52509E+00 rms(prec ) = 0.57699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8476 4.1622 2.3328 1.3186 1.3186 0.6541 0.6541 0.7016 0.7016 0.4609 0.3961 0.3961 0.1240 0.3042 0.2575 0.2382 0.1886 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.77903941 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399978.48325783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.44803273 PAW double counting = 62254.72398483 -60632.14828290 entropy T*S EENTRO = -0.01577558 eigenvalues EBANDS = -2629.06733339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11613096 eV energy without entropy = -404.10035538 energy(sigma->0) = -404.11087243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13027 total energy-change (2. order) :-0.4311772E+01 (-0.1887804E+00) number of electron 674.0000007 magnetization 24.9511996 augmentation part 200.1024168 magnetization 17.1951463 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.834568 electrons x Angstroem Tr[quadrupol] -14395.387170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020377 eV added-field ion interaction 39.783783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61847E+00 rms(broyden)= 0.61846E+00 rms(prec ) = 0.72609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 4.9241 2.3948 1.3751 1.3751 0.6626 0.6626 0.6967 0.6967 0.5418 0.3953 0.3953 0.1240 0.2972 0.2884 0.2486 0.2354 0.1886 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.41560897 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400004.91633506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33970500 PAW double counting = 62140.79751096 -60517.61391260 entropy T*S EENTRO = -0.02448558 eigenvalues EBANDS = -2595.07345624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.42790278 eV energy without entropy = -408.40341720 energy(sigma->0) = -408.41974092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.1869605E+01 (-0.7525992E-01) number of electron 674.0000007 magnetization 24.0951155 augmentation part 199.9808588 magnetization 18.0806907 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.711885 electrons x Angstroem Tr[quadrupol] -14398.431260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014826 eV added-field ion interaction 59.423584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59300E+00 rms(broyden)= 0.59299E+00 rms(prec ) = 0.67821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 4.8831 2.3717 1.3626 1.3626 0.6608 0.6608 0.7044 0.7044 0.5451 0.3949 0.3949 0.1240 0.3073 0.2814 0.2507 0.2359 0.1886 0.1953 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.06095998 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400038.71486018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95238654 PAW double counting = 62058.73527797 -60435.18735287 entropy T*S EENTRO = -0.02416928 eigenvalues EBANDS = -2581.76721210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29750817 eV energy without entropy = -410.27333889 energy(sigma->0) = -410.28945175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.4725710E+00 (-0.5971152E-02) number of electron 674.0000007 magnetization 24.9116660 augmentation part 199.9575366 magnetization 19.3112091 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.691300 electrons x Angstroem Tr[quadrupol] -14399.631517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013981 eV added-field ion interaction 70.080762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55344E+00 rms(broyden)= 0.55344E+00 rms(prec ) = 0.61946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 4.8939 2.3363 1.3369 1.3369 0.7623 0.6607 0.6607 0.7233 0.7233 0.5863 0.3942 0.3942 0.1240 0.3084 0.3084 0.2536 0.2366 0.1885 0.1941 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.71898292 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400049.19067044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53626861 PAW double counting = 62037.65882972 -60414.03731314 entropy T*S EENTRO = -0.02500517 eigenvalues EBANDS = -2582.07863344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77007918 eV energy without entropy = -410.74507401 energy(sigma->0) = -410.76174412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) : 0.2482076E+00 (-0.2419947E-02) number of electron 674.0000007 magnetization 27.0695130 augmentation part 199.9721748 magnetization 21.0210073 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.770583 electrons x Angstroem Tr[quadrupol] -14399.518645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017372 eV added-field ion interaction 85.015608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53113E+00 rms(broyden)= 0.53113E+00 rms(prec ) = 0.58385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 4.8745 2.3139 1.8678 1.3135 1.3135 0.6615 0.6615 0.7558 0.7558 0.6104 0.3954 0.3954 0.1240 0.3309 0.3309 0.2523 0.2523 0.2397 0.2016 0.1887 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.65043892 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400040.32800173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71403971 PAW double counting = 62055.04765008 -60431.45018282 entropy T*S EENTRO = -0.02684570 eigenvalues EBANDS = -2605.77643175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52187153 eV energy without entropy = -410.49502583 energy(sigma->0) = -410.51292296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) : 0.7248144E+00 (-0.1178856E-01) number of electron 674.0000007 magnetization 30.5433338 augmentation part 200.0018765 magnetization 23.2535998 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.909277 electrons x Angstroem Tr[quadrupol] -14398.864347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024188 eV added-field ion interaction 105.743106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48196E+00 rms(broyden)= 0.48196E+00 rms(prec ) = 0.52161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 5.0915 4.0680 2.2856 1.3246 1.3246 0.8624 0.8624 0.6595 0.6595 0.6171 0.6171 0.3942 0.3942 0.3797 0.1240 0.3088 0.2603 0.2500 0.2376 0.1886 0.1965 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1459.37112041 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400019.24808380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36477526 PAW double counting = 62088.03877487 -60464.41235746 entropy T*S EENTRO = -0.02495002 eigenvalues EBANDS = -2647.53379820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79705717 eV energy without entropy = -409.77210715 energy(sigma->0) = -409.78874050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.6073979E-01 (-0.1213028E-01) number of electron 674.0000007 magnetization 34.1944392 augmentation part 200.0233510 magnetization 25.2451226 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.930837 electrons x Angstroem Tr[quadrupol] -14395.441884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025349 eV added-field ion interaction 74.923034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64726E+00 rms(broyden)= 0.64725E+00 rms(prec ) = 0.77268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 5.9171 5.1443 2.3438 1.3500 1.3500 0.9003 0.9003 0.6561 0.6561 0.6259 0.6259 0.3939 0.3939 0.4456 0.1240 0.3055 0.3055 0.2547 0.2385 0.2385 0.1886 0.1964 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.54988785 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399991.28666343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69126284 PAW double counting = 62121.09972462 -60497.63673137 entropy T*S EENTRO = -0.01482994 eigenvalues EBANDS = -2644.90790929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85779696 eV energy without entropy = -409.84296702 energy(sigma->0) = -409.85285364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) : 0.1130929E+01 (-0.8893687E-02) number of electron 674.0000007 magnetization 27.5083621 augmentation part 200.0355325 magnetization 17.4455069 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.000794 electrons x Angstroem Tr[quadrupol] -14393.200019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029302 eV added-field ion interaction 62.637821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71680E+00 rms(broyden)= 0.71680E+00 rms(prec ) = 0.83221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 6.3274 2.2721 1.7108 1.7108 1.3978 1.3978 0.8976 0.8976 0.6569 0.6569 0.6357 0.6357 0.4648 0.3937 0.3937 0.1240 0.3193 0.3193 0.2562 0.2459 0.2373 0.1886 0.1964 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.26072161 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399969.89082401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09118866 PAW double counting = 62143.99434053 -60520.56582238 entropy T*S EENTRO = -0.00793879 eigenvalues EBANDS = -2654.25599552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72686813 eV energy without entropy = -408.71892934 energy(sigma->0) = -408.72422186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13696 total energy-change (2. order) :-0.1707022E+01 (-0.4108317E-01) number of electron 674.0000007 magnetization 19.5828801 augmentation part 199.9908788 magnetization 11.9233266 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.766743 electrons x Angstroem Tr[quadrupol] -14397.423093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017199 eV added-field ion interaction 70.865802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72981E+00 rms(broyden)= 0.72980E+00 rms(prec ) = 0.87198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 8.9939 2.2900 2.1189 2.1189 1.4781 1.4781 0.9441 0.9441 0.6554 0.6554 0.6846 0.5541 0.5541 0.3927 0.3927 0.1240 0.3245 0.3245 0.2573 0.2440 0.2401 0.2288 0.1886 0.1964 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.50080487 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400021.12247734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31823516 PAW double counting = 62081.11136992 -60457.69882272 entropy T*S EENTRO = -0.02427201 eigenvalues EBANDS = -2611.16618996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43389034 eV energy without entropy = -410.40961832 energy(sigma->0) = -410.42579966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15075 total energy-change (2. order) :-0.1677880E+01 (-0.8757029E-01) number of electron 674.0000007 magnetization 9.9137170 augmentation part 199.9020069 magnetization 5.7834485 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.382597 electrons x Angstroem Tr[quadrupol] -14401.923516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004282 eV added-field ion interaction 38.785927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71139E+00 rms(broyden)= 0.71137E+00 rms(prec ) = 0.80455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 12.0616 2.4869 2.4869 2.3107 1.4941 1.4941 0.9733 0.9733 0.6551 0.6551 0.6113 0.6113 0.5769 0.3929 0.3929 0.1240 0.3557 0.3557 0.3110 0.2568 0.2471 0.2374 0.1966 0.1724 0.1884 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.43384700 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400100.35563188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73448363 PAW double counting = 61984.92731958 -60361.51028753 entropy T*S EENTRO = -0.01541602 eigenvalues EBANDS = -2499.97354671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11177017 eV energy without entropy = -412.09635415 energy(sigma->0) = -412.10663150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14978 total energy-change (2. order) :-0.2035235E+01 (-0.6288048E-01) number of electron 674.0000007 magnetization 3.5909764 augmentation part 199.8343853 magnetization 2.0789052 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.199529 electrons x Angstroem Tr[quadrupol] -14407.230320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001165 eV added-field ion interaction -11.892806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46440E+00 rms(broyden)= 0.46437E+00 rms(prec ) = 0.50498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2275 14.0204 2.5365 2.5365 2.2616 1.4949 1.4949 0.9606 0.9606 0.6551 0.6551 0.6607 0.6607 0.5352 0.3939 0.3939 0.3708 0.3708 0.1240 0.3111 0.2698 0.2544 0.2423 0.2377 0.1965 0.1887 0.1721 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.75823146 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400194.74505905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82728884 PAW double counting = 61884.57209267 -60260.96111648 entropy T*S EENTRO = 0.01633161 eigenvalues EBANDS = -2355.26223560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14700478 eV energy without entropy = -414.16333638 energy(sigma->0) = -414.15244865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13082 total energy-change (2. order) :-0.1176024E+01 (-0.1960844E-01) number of electron 674.0000007 magnetization 3.7617804 augmentation part 199.8455723 magnetization 3.2222026 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.420088 electrons x Angstroem Tr[quadrupol] -14410.883342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005163 eV added-field ion interaction -32.559483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35718E+00 rms(broyden)= 0.35717E+00 rms(prec ) = 0.36982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 14.1814 2.4948 2.4948 2.2180 1.5237 1.5237 0.9465 0.9465 0.6549 0.6549 0.6597 0.6597 0.5667 0.3933 0.3933 0.3679 0.3679 0.1240 0.3587 0.3239 0.3140 0.2564 0.2468 0.2375 0.1966 0.1886 0.1723 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.08755682 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400248.44908734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67811397 PAW double counting = 61863.32746300 -60239.95930670 entropy T*S EENTRO = 0.00729321 eigenvalues EBANDS = -2280.66252391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32302919 eV energy without entropy = -415.33032240 energy(sigma->0) = -415.32546026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.1860629E+00 (-0.1198468E-02) number of electron 674.0000007 magnetization 4.6762529 augmentation part 199.8568641 magnetization 4.1461339 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.393254 electrons x Angstroem Tr[quadrupol] -14410.773192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004524 eV added-field ion interaction -33.999685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32934E+00 rms(broyden)= 0.32934E+00 rms(prec ) = 0.34717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 14.8380 2.5522 2.5522 2.1145 1.6277 1.6277 0.9580 0.9580 0.7382 0.7382 0.6536 0.6536 0.6130 0.6130 0.5890 0.3933 0.3933 0.3987 0.1240 0.3414 0.3111 0.2640 0.2527 0.2469 0.2372 0.1965 0.1886 0.1723 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.64799301 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400246.85715595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46836853 PAW double counting = 61885.07420137 -60261.95050398 entropy T*S EENTRO = 0.00573367 eigenvalues EBANDS = -2280.54519051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50909210 eV energy without entropy = -415.51482577 energy(sigma->0) = -415.51100332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.3518686E+00 (-0.2961921E-02) number of electron 674.0000007 magnetization 4.3044563 augmentation part 199.8898937 magnetization 3.6576847 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.385955 electrons x Angstroem Tr[quadrupol] -14410.536777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004358 eV added-field ion interaction -34.520157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30933E+00 rms(broyden)= 0.30933E+00 rms(prec ) = 0.33189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 16.6596 2.6167 2.6167 1.8817 1.8817 1.7922 1.0892 1.0892 0.8475 0.8475 0.6550 0.6550 0.5886 0.5886 0.5247 0.5247 0.3933 0.3933 0.1240 0.3515 0.3021 0.3021 0.2555 0.2471 0.2373 0.1886 0.1965 0.1965 0.1723 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.12768780 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400237.80206311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03478777 PAW double counting = 61925.21118243 -60302.59502346 entropy T*S EENTRO = 0.00806139 eigenvalues EBANDS = -2288.49305526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86096068 eV energy without entropy = -415.86902207 energy(sigma->0) = -415.86364781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) :-0.4385614E+00 (-0.5514481E-02) number of electron 674.0000007 magnetization 2.9823835 augmentation part 199.9584641 magnetization 2.3736120 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.457397 electrons x Angstroem Tr[quadrupol] -14411.100465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006121 eV added-field ion interaction -40.909991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24552E+00 rms(broyden)= 0.24552E+00 rms(prec ) = 0.26648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 18.1101 2.5370 2.5370 2.1098 2.1098 1.5414 1.1921 1.1921 0.8536 0.8536 0.6549 0.6549 0.6137 0.6137 0.5293 0.5293 0.3929 0.3929 0.1240 0.3579 0.3579 0.3122 0.2722 0.2560 0.2460 0.2375 0.1966 0.1886 0.1813 0.1723 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.73609052 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400233.85997312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41500182 PAW double counting = 61964.80155636 -60342.92570144 entropy T*S EENTRO = 0.00470440 eigenvalues EBANDS = -2285.11866244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29952212 eV energy without entropy = -416.30422653 energy(sigma->0) = -416.30109026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.2469505E+00 (-0.2508908E-02) number of electron 674.0000007 magnetization 2.3573753 augmentation part 200.0005927 magnetization 2.0135123 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.519916 electrons x Angstroem Tr[quadrupol] -14411.826162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007908 eV added-field ion interaction -46.501769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18591E+00 rms(broyden)= 0.18590E+00 rms(prec ) = 0.20936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 19.7545 2.4373 2.4373 2.2293 2.2293 1.4866 1.3413 1.3413 0.9013 0.9013 0.6555 0.6555 0.6624 0.6624 0.5763 0.5204 0.5204 0.3927 0.3927 0.3659 0.1240 0.3088 0.3088 0.2373 0.2571 0.2531 0.2456 0.1965 0.1886 0.1814 0.1723 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.14252539 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400234.19350300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01866006 PAW double counting = 61975.65737315 -60354.16910707 entropy T*S EENTRO = 0.00469724 eigenvalues EBANDS = -2278.65458018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54647265 eV energy without entropy = -416.55116989 energy(sigma->0) = -416.54803840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.1901409E+00 (-0.1456613E-02) number of electron 674.0000007 magnetization 2.0554695 augmentation part 200.0436060 magnetization 1.8348511 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.513080 electrons x Angstroem Tr[quadrupol] -14411.895178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007702 eV added-field ion interaction -44.359498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17343E+00 rms(broyden)= 0.17343E+00 rms(prec ) = 0.20677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 20.8697 2.3600 2.3600 2.3228 2.3228 1.5611 1.4323 1.4323 0.9346 0.9346 0.6562 0.6562 0.6752 0.6752 0.5861 0.5861 0.5992 0.3932 0.3932 0.4072 0.1240 0.3417 0.3074 0.3074 0.2564 0.2483 0.2378 0.2419 0.1965 0.1886 0.1815 0.1723 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.28500254 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400220.52351271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68970066 PAW double counting = 61981.58180038 -60360.31430738 entropy T*S EENTRO = 0.00374219 eigenvalues EBANDS = -2294.10650105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73661360 eV energy without entropy = -416.74035579 energy(sigma->0) = -416.73786100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.9254166E-01 (-0.1451653E-02) number of electron 674.0000007 magnetization 1.9645105 augmentation part 200.0877136 magnetization 1.8036065 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.467183 electrons x Angstroem Tr[quadrupol] -14411.408606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006385 eV added-field ion interaction -38.997466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16109E+00 rms(broyden)= 0.16109E+00 rms(prec ) = 0.19784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 21.1230 2.3242 2.3242 2.4011 2.4011 1.7269 1.4225 1.4225 0.9857 0.9857 0.6561 0.6561 0.7346 0.7346 0.6008 0.6008 0.5621 0.4824 0.3931 0.3931 0.1240 0.3490 0.3193 0.3193 0.2780 0.2563 0.2460 0.2377 0.2409 0.1965 0.1886 0.1816 0.1723 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.64835136 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400196.57677986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45086698 PAW double counting = 61985.48410120 -60364.35479777 entropy T*S EENTRO = 0.00286363 eigenvalues EBANDS = -2323.13122257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82915525 eV energy without entropy = -416.83201888 energy(sigma->0) = -416.83010980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.3641190E-01 (-0.7303896E-03) number of electron 674.0000007 magnetization 1.9750072 augmentation part 200.1046310 magnetization 1.8185796 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.418741 electrons x Angstroem Tr[quadrupol] -14410.810126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005130 eV added-field ion interaction -33.704472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14522E+00 rms(broyden)= 0.14522E+00 rms(prec ) = 0.17744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 21.2337 2.5160 2.5160 2.3051 2.3051 1.9199 1.3607 1.3607 1.0657 1.0657 0.7928 0.7928 0.6555 0.6555 0.5953 0.5953 0.5389 0.5389 0.3929 0.3929 0.1240 0.3626 0.3567 0.3097 0.2963 0.2567 0.2374 0.2460 0.2460 0.1886 0.1966 0.2016 0.1816 0.1723 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.94260072 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400176.71784219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33698365 PAW double counting = 61985.88618477 -60364.75032297 entropy T*S EENTRO = 0.00264233 eigenvalues EBANDS = -2348.21327523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86556715 eV energy without entropy = -416.86820949 energy(sigma->0) = -416.86644793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.8390876E-01 (-0.7648451E-03) number of electron 674.0000007 magnetization 2.1217852 augmentation part 200.1218242 magnetization 1.9410095 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.351899 electrons x Angstroem Tr[quadrupol] -14410.232656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003623 eV added-field ion interaction -19.924847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11649E+00 rms(broyden)= 0.11649E+00 rms(prec ) = 0.13945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 21.3562 2.6375 2.6375 2.2930 2.2930 2.2915 1.2337 1.2337 1.2202 1.2202 0.8339 0.8339 0.6553 0.6553 0.5785 0.5785 0.5523 0.5523 0.5103 0.3929 0.3929 0.1240 0.3624 0.3210 0.3136 0.2969 0.2561 0.2472 0.2379 0.2412 0.1965 0.1886 0.1816 0.1723 0.1693 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.72373287 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400151.66387924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16723349 PAW double counting = 61987.63932642 -60366.48729177 entropy T*S EENTRO = 0.00268412 eigenvalues EBANDS = -2386.97874357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94947591 eV energy without entropy = -416.95216003 energy(sigma->0) = -416.95037062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.1434665E+00 (-0.1030721E-02) number of electron 674.0000007 magnetization 2.1179575 augmentation part 200.1444125 magnetization 1.8735505 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.239029 electrons x Angstroem Tr[quadrupol] -14408.890563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -11.394513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92422E-01 rms(broyden)= 0.92420E-01 rms(prec ) = 0.10637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 21.6314 2.7340 2.7340 2.6330 2.2922 2.2922 1.2903 1.2903 1.2263 1.2263 0.8447 0.8447 0.6555 0.6555 0.6191 0.6191 0.5839 0.5839 0.5781 0.3930 0.3930 0.3976 0.1240 0.3494 0.3090 0.3090 0.2773 0.2564 0.2464 0.2377 0.2416 0.1965 0.1886 0.1816 0.1723 0.1692 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.25601832 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400117.14377265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91865275 PAW double counting = 61991.88837493 -60370.72973650 entropy T*S EENTRO = 0.00234726 eigenvalues EBANDS = -2429.93228829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09294242 eV energy without entropy = -417.09528968 energy(sigma->0) = -417.09372484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.1322321E+00 (-0.7448288E-03) number of electron 674.0000007 magnetization 2.0528136 augmentation part 200.1668492 magnetization 1.7677753 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.143165 electrons x Angstroem Tr[quadrupol] -14407.400370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction -6.824653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70881E-01 rms(broyden)= 0.70878E-01 rms(prec ) = 0.73198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 21.6676 2.8646 2.8646 2.5871 2.2880 2.2880 1.4429 1.4429 1.1536 1.1536 0.8429 0.8429 0.6556 0.6556 0.6588 0.6588 0.6128 0.6128 0.5263 0.5263 0.3930 0.3930 0.3709 0.1240 0.3347 0.3114 0.3040 0.2749 0.2560 0.2469 0.2379 0.2402 0.1965 0.1886 0.1816 0.1723 0.1691 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82694937 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400083.19602007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68428269 PAW double counting = 61997.15393539 -60376.02162511 entropy T*S EENTRO = 0.00250328 eigenvalues EBANDS = -2468.32266185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22517454 eV energy without entropy = -417.22767782 energy(sigma->0) = -417.22600897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.7685362E-01 (-0.2587424E-03) number of electron 674.0000007 magnetization 1.8444928 augmentation part 200.1763140 magnetization 1.5463560 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.092134 electrons x Angstroem Tr[quadrupol] -14406.563537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -4.392027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63991E-01 rms(broyden)= 0.63990E-01 rms(prec ) = 0.65628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 21.6730 3.2257 3.2257 2.2943 2.2943 2.1913 1.6859 1.6859 1.1883 1.1883 0.8098 0.8098 0.8494 0.8494 0.6555 0.6555 0.5854 0.5854 0.5951 0.5951 0.3930 0.3930 0.4086 0.1240 0.3415 0.3297 0.3089 0.3028 0.2645 0.2559 0.2469 0.2379 0.2406 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25992702 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400065.29900459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56014155 PAW double counting = 62002.29268475 -60381.18991357 entropy T*S EENTRO = 0.00234641 eigenvalues EBANDS = -2488.57567149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30202816 eV energy without entropy = -417.30437457 energy(sigma->0) = -417.30281029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.8313326E-02 (-0.7176701E-03) number of electron 674.0000007 magnetization 1.1689823 augmentation part 200.1947128 magnetization 0.8704030 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.020629 electrons x Angstroem Tr[quadrupol] -14404.877685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.552542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56581E-01 rms(broyden)= 0.56579E-01 rms(prec ) = 0.57870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 22.0500 3.8418 3.3933 2.3207 2.3207 2.2795 2.2795 1.4855 1.2604 1.2604 0.9276 0.9276 0.8182 0.8182 0.6555 0.6555 0.6241 0.6241 0.5806 0.5806 0.5353 0.3930 0.3930 0.3775 0.1240 0.3474 0.3098 0.3098 0.2879 0.2562 0.2526 0.2464 0.2379 0.2406 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20473229 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -400029.04888045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45825630 PAW double counting = 62017.16670677 -60396.16775432 entropy T*S EENTRO = 0.00229623 eigenvalues EBANDS = -2529.57316006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31034148 eV energy without entropy = -417.31263771 energy(sigma->0) = -417.31110689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12109 total energy-change (2. order) :-0.2194075E-01 (-0.7425357E-03) number of electron 674.0000007 magnetization 0.5245233 augmentation part 200.2123813 magnetization 0.3215570 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.094102 electrons x Angstroem Tr[quadrupol] -14403.288282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 2.239698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47705E-01 rms(broyden)= 0.47702E-01 rms(prec ) = 0.52522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 22.4972 5.4693 2.5801 2.5801 2.5390 2.3267 2.3267 1.5231 1.2971 1.2971 0.9987 0.9987 0.8257 0.8257 0.6555 0.6555 0.7187 0.6138 0.6138 0.5841 0.5841 0.3930 0.3930 0.4037 0.1240 0.3679 0.3392 0.3082 0.3082 0.2776 0.2562 0.2467 0.2447 0.2381 0.2397 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89164162 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399994.94016009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35052504 PAW double counting = 62027.07352694 -60406.16860274 entropy T*S EENTRO = 0.00146141 eigenvalues EBANDS = -2565.18813617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33228224 eV energy without entropy = -417.33374365 energy(sigma->0) = -417.33276937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.9584410E-01 (-0.6031062E-03) number of electron 674.0000007 magnetization 0.4656586 augmentation part 200.2173038 magnetization 0.3922716 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.117944 electrons x Angstroem Tr[quadrupol] -14402.591746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 2.807169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30759E-01 rms(broyden)= 0.30757E-01 rms(prec ) = 0.32151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 22.5305 6.2947 2.6201 2.6201 2.3248 2.3248 2.1804 1.5107 1.3477 1.3477 1.0674 1.0674 1.0482 0.8297 0.8297 0.6555 0.6555 0.5880 0.5880 0.5928 0.5928 0.5661 0.3930 0.3930 0.3974 0.1240 0.3531 0.3275 0.3090 0.3046 0.2780 0.2563 0.2460 0.2448 0.2382 0.2396 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45896400 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399979.16489711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22709999 PAW double counting = 62025.27919124 -60404.36639906 entropy T*S EENTRO = 0.00141044 eigenvalues EBANDS = -2581.51095759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42812634 eV energy without entropy = -417.42953677 energy(sigma->0) = -417.42859648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.8489630E-01 (-0.4359989E-03) number of electron 674.0000007 magnetization 0.2954154 augmentation part 200.2157927 magnetization 0.2430717 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.136553 electrons x Angstroem Tr[quadrupol] -14402.443412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction 9.361439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27143E-01 rms(broyden)= 0.27142E-01 rms(prec ) = 0.31746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 22.7027 7.2386 2.3258 2.3258 2.5237 2.5237 2.1852 1.8060 1.8060 1.2735 1.2735 1.0154 1.0154 0.8257 0.8257 0.6555 0.6555 0.5868 0.5868 0.6235 0.6123 0.6123 0.3930 0.3930 0.4253 0.1240 0.3743 0.3448 0.3194 0.3063 0.3063 0.2750 0.2563 0.2463 0.2440 0.2384 0.2390 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.01309537 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399972.98673684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15099780 PAW double counting = 62027.26193598 -60406.34026382 entropy T*S EENTRO = 0.00137918 eigenvalues EBANDS = -2594.26089208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51302263 eV energy without entropy = -417.51440182 energy(sigma->0) = -417.51348236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.6718429E-01 (-0.4547908E-03) number of electron 674.0000007 magnetization 0.0755384 augmentation part 200.2118217 magnetization 0.0547965 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.147806 electrons x Angstroem Tr[quadrupol] -14401.952925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction 7.486881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21726E-01 rms(broyden)= 0.21725E-01 rms(prec ) = 0.25217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 22.9817 7.9949 2.7773 2.7773 2.3251 2.3251 2.2041 1.9239 1.9239 1.2671 1.2671 1.0488 1.0488 0.8282 0.8282 0.6555 0.6555 0.6971 0.6971 0.5843 0.5843 0.6060 0.6060 0.3930 0.3930 0.3963 0.1240 0.3713 0.3390 0.3092 0.3092 0.3009 0.2734 0.2562 0.2466 0.2431 0.2382 0.2393 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13844423 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399966.45305009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09234981 PAW double counting = 62029.79376243 -60408.86473189 entropy T*S EENTRO = 0.00129639 eigenvalues EBANDS = -2598.93573957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58020693 eV energy without entropy = -417.58150331 energy(sigma->0) = -417.58063906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.4128082E-01 (-0.2217095E-03) number of electron 674.0000007 magnetization 0.0311168 augmentation part 200.2085862 magnetization 0.0502026 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.133532 electrons x Angstroem Tr[quadrupol] -14401.741255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction 5.568636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17985E-01 rms(broyden)= 0.17984E-01 rms(prec ) = 0.19356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 23.1311 7.8138 2.8541 2.2095 2.2095 1.9531 1.9531 1.9420 1.1885 1.1885 0.8471 0.8471 0.8424 0.8424 0.5911 0.5911 0.6396 0.6396 0.5227 0.5227 0.4368 0.1394 0.3814 0.3724 0.3552 0.1649 0.1691 0.1721 0.1815 0.1926 0.1981 0.2979 0.2979 0.2997 0.2997 0.2722 0.2468 0.2433 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22031631 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399964.75756272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05565606 PAW double counting = 62028.98142504 -60408.05040939 entropy T*S EENTRO = 0.00122382 eigenvalues EBANDS = -2598.71959863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62148775 eV energy without entropy = -417.62271157 energy(sigma->0) = -417.62189569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.1035244E-01 (-0.9066054E-04) number of electron 674.0000007 magnetization 0.0968166 augmentation part 200.1998339 magnetization 0.1257725 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.112246 electrons x Angstroem Tr[quadrupol] -14401.845327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction 4.346051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11315E-01 rms(broyden)= 0.11314E-01 rms(prec ) = 0.12894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 23.0069 8.7820 2.8214 2.2164 2.2164 2.1310 2.1310 1.5425 1.1940 1.1940 1.2174 0.8573 0.8573 0.8266 0.5903 0.5903 0.6614 0.5942 0.5942 0.5350 0.5350 0.4194 0.3828 0.3769 0.1419 0.1649 0.1692 0.1720 0.1815 0.1926 0.1981 0.3271 0.2996 0.2996 0.2987 0.2854 0.2724 0.2470 0.2429 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.99788462 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399969.46870384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06727986 PAW double counting = 62022.04198883 -60401.03722711 entropy T*S EENTRO = 0.00133978 eigenvalues EBANDS = -2592.88186410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63184019 eV energy without entropy = -417.63317997 energy(sigma->0) = -417.63228678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.3899564E-01 (-0.8028221E-04) number of electron 674.0000007 magnetization 0.0452490 augmentation part 200.1965412 magnetization 0.0534598 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110133 electrons x Angstroem Tr[quadrupol] -14401.692810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction 4.264226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12157E-01 rms(broyden)= 0.12156E-01 rms(prec ) = 0.15062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 23.1060 9.3384 2.8291 2.2136 2.2136 2.3145 2.3145 1.5964 1.5964 1.2011 1.2011 0.8407 0.8407 0.7844 0.7844 0.5910 0.5910 0.5832 0.5832 0.5958 0.5158 0.5158 0.1429 0.3815 0.3815 0.3620 0.1649 0.1692 0.1720 0.1815 0.1928 0.1981 0.3032 0.3032 0.3004 0.3004 0.2770 0.2669 0.2469 0.2429 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91607356 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399967.44125053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03089564 PAW double counting = 62022.75782247 -60401.74812282 entropy T*S EENTRO = 0.00141403 eigenvalues EBANDS = -2594.83512994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67083583 eV energy without entropy = -417.67224986 energy(sigma->0) = -417.67130717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.4524933E-01 (-0.6724687E-04) number of electron 674.0000007 magnetization -0.0733760 augmentation part 200.1942986 magnetization -0.0638994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.097712 electrons x Angstroem Tr[quadrupol] -14401.681887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction 3.783309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11369E-01 rms(broyden)= 0.11369E-01 rms(prec ) = 0.15422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 23.2671 9.7115 2.8666 2.2058 2.2058 2.4680 2.4680 1.7336 1.7336 1.2021 1.2021 0.8397 0.8397 0.8239 0.8239 0.5883 0.5883 0.6257 0.6257 0.6405 0.5262 0.5262 0.4015 0.3798 0.3798 0.1427 0.3409 0.1649 0.1692 0.1719 0.1814 0.1927 0.1980 0.3040 0.3040 0.3011 0.2921 0.2740 0.2605 0.2469 0.2428 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43523237 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399968.04312592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98994926 PAW double counting = 62021.29559767 -60400.28041976 entropy T*S EENTRO = 0.00136983 eigenvalues EBANDS = -2593.76215039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71608516 eV energy without entropy = -417.71745499 energy(sigma->0) = -417.71654177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.3326680E-01 (-0.3203045E-04) number of electron 674.0000007 magnetization -0.0559057 augmentation part 200.1949058 magnetization -0.0286020 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.085092 electrons x Angstroem Tr[quadrupol] -14401.756086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 3.548570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10436E-01 rms(broyden)= 0.10435E-01 rms(prec ) = 0.13988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 23.1616 10.3455 2.2215 2.2215 2.8648 2.6349 2.6349 1.7741 1.7741 1.2498 1.2498 1.0106 1.0106 0.8386 0.8386 0.5814 0.5814 0.6508 0.6508 0.5963 0.5963 0.4992 0.4992 0.4001 0.1461 0.3835 0.3703 0.1649 0.1692 0.1716 0.1812 0.1933 0.1988 0.3262 0.3029 0.3029 0.2935 0.2858 0.2724 0.2498 0.2469 0.2380 0.2427 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20056022 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399969.59392349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95805902 PAW double counting = 62018.89473814 -60397.87914911 entropy T*S EENTRO = 0.00145341 eigenvalues EBANDS = -2591.97855192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74935196 eV energy without entropy = -417.75080537 energy(sigma->0) = -417.74983643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.2126000E-01 (-0.2075915E-04) number of electron 674.0000007 magnetization -0.0092376 augmentation part 200.1960669 magnetization 0.0116772 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.080734 electrons x Angstroem Tr[quadrupol] -14401.903025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 6.016541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70887E-02 rms(broyden)= 0.70885E-02 rms(prec ) = 0.90739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 20.0262 7.5246 2.2187 2.2187 2.3417 2.3417 2.2488 1.7182 1.2068 1.1041 1.1041 0.8638 0.8638 0.7931 0.6573 0.6573 0.6494 0.5439 0.5439 0.5016 0.5016 0.3973 0.3840 0.1335 0.3515 0.1651 0.1691 0.1708 0.1818 0.1969 0.2158 0.3130 0.3034 0.3034 0.2874 0.2733 0.2484 0.2466 0.2402 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66855280 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399970.59663957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93767058 PAW double counting = 62018.50991374 -60397.50293852 entropy T*S EENTRO = 0.00147767 eigenvalues EBANDS = -2593.43611043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77061196 eV energy without entropy = -417.77208963 energy(sigma->0) = -417.77110452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.2425610E-02 (-0.1088803E-04) number of electron 674.0000007 magnetization 0.0071552 augmentation part 200.1966051 magnetization 0.0175847 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.073814 electrons x Angstroem Tr[quadrupol] -14401.920313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 4.619885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51821E-02 rms(broyden)= 0.51817E-02 rms(prec ) = 0.67138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 20.0408 8.5958 2.2491 2.2491 2.4998 2.4998 2.3795 1.7712 1.1088 1.1088 1.1350 0.8674 0.8674 0.7856 0.7856 0.6673 0.5401 0.5401 0.6150 0.5683 0.4979 0.1275 0.3956 0.3956 0.3789 0.3409 0.1651 0.1689 0.1695 0.1816 0.1969 0.2122 0.3070 0.3070 0.2941 0.2796 0.2735 0.2402 0.2467 0.2452 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.27192811 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399972.19398161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93649673 PAW double counting = 62019.70764176 -60398.71603872 entropy T*S EENTRO = 0.00140582 eigenvalues EBANDS = -2590.42795142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77303757 eV energy without entropy = -417.77444339 energy(sigma->0) = -417.77350618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9686 total energy-change (2. order) :-0.9735766E-02 (-0.1286918E-04) number of electron 674.0000007 magnetization 0.0059484 augmentation part 200.1954762 magnetization 0.0098562 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.065657 electrons x Angstroem Tr[quadrupol] -14401.970573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 4.109378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32779E-02 rms(broyden)= 0.32775E-02 rms(prec ) = 0.41444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 20.0833 9.3105 2.2798 2.2798 2.5198 2.5198 2.3913 1.7482 1.1310 1.1310 1.0862 1.0862 0.8719 0.8719 0.7651 0.6588 0.6588 0.6235 0.5466 0.5466 0.4695 0.4695 0.1258 0.4027 0.3826 0.3637 0.1651 0.1691 0.1695 0.1816 0.1968 0.2123 0.3185 0.3066 0.3066 0.2889 0.2732 0.2655 0.2402 0.2469 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76145455 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399973.67392932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92989609 PAW double counting = 62019.38112618 -60398.38834747 entropy T*S EENTRO = 0.00145119 eigenvalues EBANDS = -2588.44188632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78277334 eV energy without entropy = -417.78422453 energy(sigma->0) = -417.78325707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8935 total energy-change (2. order) :-0.3540863E-02 (-0.7155884E-05) number of electron 674.0000007 magnetization 0.0010011 augmentation part 200.1949937 magnetization 0.0018318 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.062159 electrons x Angstroem Tr[quadrupol] -14402.036510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 4.446760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34630E-02 rms(broyden)= 0.34624E-02 rms(prec ) = 0.42567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 20.3184 10.0806 2.2497 2.2497 2.5277 2.5171 2.5171 1.7592 1.2020 1.2020 1.1263 1.1263 0.8431 0.8431 0.7313 0.7313 0.6991 0.5416 0.5416 0.5980 0.5408 0.5408 0.4708 0.0788 0.3966 0.3769 0.3443 0.1650 0.1690 0.1707 0.1817 0.1966 0.2016 0.3214 0.3042 0.3042 0.2865 0.2641 0.2728 0.2469 0.2453 0.2407 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09884946 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399974.65608621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92849376 PAW double counting = 62019.34269201 -60398.34913663 entropy T*S EENTRO = 0.00143822 eigenvalues EBANDS = -2587.80002657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78631420 eV energy without entropy = -417.78775242 energy(sigma->0) = -417.78679361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7550 total energy-change (2. order) :-0.1025027E-02 (-0.2632985E-05) number of electron 674.0000007 magnetization 0.0024174 augmentation part 200.1949980 magnetization 0.0030383 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.061146 electrons x Angstroem Tr[quadrupol] -14402.064025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 4.921628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18524E-02 rms(broyden)= 0.18521E-02 rms(prec ) = 0.20749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 20.3502 10.6132 2.2006 2.2006 2.5341 2.5341 2.5666 1.7794 1.5077 1.1856 1.1856 1.0902 0.8439 0.8439 0.7686 0.7686 0.6410 0.6410 0.6384 0.5508 0.5508 0.5759 0.4722 0.4414 0.1129 0.3903 0.3822 0.1648 0.1693 0.1690 0.1817 0.1963 0.2015 0.3373 0.3202 0.3047 0.3047 0.2868 0.2635 0.2722 0.2469 0.2456 0.2400 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57372113 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399974.78575456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92806522 PAW double counting = 62019.11852646 -60398.12252403 entropy T*S EENTRO = 0.00146624 eigenvalues EBANDS = -2588.14830145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78733923 eV energy without entropy = -417.78880547 energy(sigma->0) = -417.78782797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7225 total energy-change (2. order) :-0.6692739E-03 (-0.1922244E-05) number of electron 674.0000007 magnetization 0.0002401 augmentation part 200.1951659 magnetization 0.0004329 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.059525 electrons x Angstroem Tr[quadrupol] -14402.092142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 5.146334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11918E-02 rms(broyden)= 0.11915E-02 rms(prec ) = 0.13729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 13.5960 10.6534 2.9875 2.0836 2.0836 2.5269 1.8451 1.8451 1.6964 0.9673 0.9673 0.8088 0.8088 0.7618 0.5902 0.5902 0.6471 0.6471 0.5822 0.5822 0.0855 0.4275 0.3918 0.3709 0.3595 0.1648 0.1691 0.1703 0.1814 0.2038 0.3293 0.3040 0.3008 0.2836 0.2722 0.2320 0.2505 0.2473 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79843248 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399975.09103157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92790617 PAW double counting = 62019.22785014 -60398.23246033 entropy T*S EENTRO = 0.00144788 eigenvalues EBANDS = -2588.06761502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78800850 eV energy without entropy = -417.78945638 energy(sigma->0) = -417.78849113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7028 total energy-change (2. order) :-0.6015551E-03 (-0.1657867E-05) number of electron 674.0000007 magnetization 0.0015813 augmentation part 200.1951955 magnetization 0.0023725 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.056257 electrons x Angstroem Tr[quadrupol] -14402.028003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 3.185294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13545E-02 rms(broyden)= 0.13541E-02 rms(prec ) = 0.17988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 13.6788 10.6773 3.5989 2.0719 2.0719 2.4336 1.9679 1.8350 1.8350 0.9929 0.9929 0.8202 0.8202 0.7811 0.5917 0.5917 0.6325 0.6325 0.6162 0.6162 0.0849 0.4632 0.3942 0.3942 0.3644 0.3435 0.1648 0.1701 0.1691 0.1813 0.2046 0.3124 0.3034 0.2898 0.2777 0.2708 0.2316 0.2512 0.2472 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83740347 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399975.65565648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92767465 PAW double counting = 62019.22478352 -60398.23045734 entropy T*S EENTRO = 0.00144551 eigenvalues EBANDS = -2585.54126516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78861006 eV energy without entropy = -417.79005557 energy(sigma->0) = -417.78909189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6285 total energy-change (2. order) :-0.3150363E-03 (-0.7120979E-06) number of electron 674.0000007 magnetization -0.0004974 augmentation part 200.1953667 magnetization -0.0000131 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.054777 electrons x Angstroem Tr[quadrupol] -14402.018254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 2.447778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59412E-03 rms(broyden)= 0.59345E-03 rms(prec ) = 0.69460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 14.0054 10.6517 4.0560 2.0867 2.0867 2.3218 2.2481 1.8338 1.8338 1.0076 1.0076 0.8056 0.8056 0.8171 0.7777 0.6633 0.6633 0.5826 0.5826 0.6112 0.5497 0.0850 0.4422 0.3913 0.3674 0.3674 0.1648 0.1699 0.1692 0.1814 0.2050 0.3300 0.3027 0.3027 0.2834 0.2722 0.2298 0.2522 0.2517 0.2472 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09989234 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399976.15525552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92791891 PAW double counting = 62019.15696984 -60398.16313454 entropy T*S EENTRO = 0.00145113 eigenvalues EBANDS = -2584.30422901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78892509 eV energy without entropy = -417.79037623 energy(sigma->0) = -417.78940880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4882 total energy-change (2. order) :-0.2139286E-03 (-0.3497558E-06) number of electron 674.0000007 magnetization -0.0033088 augmentation part 200.1953653 magnetization -0.0026275 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.054260 electrons x Angstroem Tr[quadrupol] -14402.024130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 2.262771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55681E-03 rms(broyden)= 0.55614E-03 rms(prec ) = 0.71726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 14.1245 10.6529 4.2341 2.0855 2.0855 2.3553 2.3553 1.8447 1.8447 1.1311 1.0115 1.0115 0.8008 0.8008 0.7485 0.6643 0.6643 0.5776 0.5776 0.5906 0.5906 0.0795 0.4737 0.4003 0.3919 0.3664 0.3664 0.1648 0.1692 0.1704 0.1814 0.2044 0.3268 0.3044 0.2997 0.2286 0.2833 0.2721 0.2419 0.2430 0.2508 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91488749 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399976.44676640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92815024 PAW double counting = 62019.12856826 -60398.13434051 entropy T*S EENTRO = 0.00145128 eigenvalues EBANDS = -2583.82855115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78913902 eV energy without entropy = -417.79059030 energy(sigma->0) = -417.78962278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4268 total energy-change (2. order) :-0.1741554E-03 (-0.2626605E-06) number of electron 674.0000007 magnetization -0.0039433 augmentation part 200.1953147 magnetization -0.0029170 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053927 electrons x Angstroem Tr[quadrupol] -14402.031236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.248879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29154E-03 rms(broyden)= 0.29035E-03 rms(prec ) = 0.37425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 14.2093 10.6168 4.3871 2.0839 2.0839 2.5108 2.5108 1.8745 1.8745 1.4195 1.0180 1.0180 0.8063 0.8063 0.7429 0.7429 0.5863 0.5863 0.6402 0.6402 0.6202 0.5681 0.0796 0.4483 0.3905 0.3724 0.3724 0.1647 0.1692 0.1703 0.1814 0.2044 0.3435 0.3237 0.3044 0.2987 0.2833 0.2716 0.2293 0.2510 0.2420 0.2432 0.2476 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90099626 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399976.61067994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92835407 PAW double counting = 62019.09836368 -60398.10325166 entropy T*S EENTRO = 0.00145304 eigenvalues EBANDS = -2583.65201040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78931318 eV energy without entropy = -417.79076622 energy(sigma->0) = -417.78979752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4210 total energy-change (2. order) :-0.1064757E-03 (-0.1808781E-06) number of electron 674.0000007 magnetization -0.0008835 augmentation part 200.1952824 magnetization 0.0001245 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.053473 electrons x Angstroem Tr[quadrupol] -14402.044386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.389530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59812E-03 rms(broyden)= 0.59752E-03 rms(prec ) = 0.81502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 10.8169 8.1447 4.5438 2.3771 2.3771 1.9771 1.9694 1.2204 1.2204 1.5529 1.0763 0.9141 0.5788 0.5788 0.7209 0.7209 0.7107 0.7107 0.5967 0.5967 0.0544 0.4792 0.4216 0.3897 0.3687 0.1647 0.1690 0.1805 0.1945 0.3285 0.3115 0.3054 0.2963 0.2306 0.2722 0.2513 0.2412 0.2461 0.2461 0.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04164829 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399976.73865421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92852564 PAW double counting = 62019.09506855 -60398.09960588 entropy T*S EENTRO = 0.00144967 eigenvalues EBANDS = -2583.66531347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78941965 eV energy without entropy = -417.79086932 energy(sigma->0) = -417.78990287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3626 total energy-change (2. order) :-0.7673401E-04 (-0.1167638E-06) number of electron 674.0000007 magnetization 0.0011945 augmentation part 200.1952558 magnetization 0.0015270 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.052978 electrons x Angstroem Tr[quadrupol] -14402.059795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 2.525475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43041E-03 rms(broyden)= 0.42961E-03 rms(prec ) = 0.61578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 10.7963 8.2276 4.7525 2.4222 2.4222 2.0288 1.9929 1.6128 1.2361 1.2361 1.0781 0.9578 0.7485 0.7485 0.7274 0.7274 0.5789 0.5789 0.6004 0.6004 0.0608 0.4842 0.4842 0.3972 0.3924 0.3606 0.1647 0.1690 0.1803 0.1936 0.3253 0.3052 0.2973 0.2863 0.2302 0.2726 0.2644 0.2528 0.2403 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17759521 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399976.89957877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92875311 PAW double counting = 62019.08640830 -60398.09086951 entropy T*S EENTRO = 0.00145176 eigenvalues EBANDS = -2583.64071826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78949639 eV energy without entropy = -417.79094815 energy(sigma->0) = -417.78998031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.1852369E-04 (-0.5557191E-07) number of electron 674.0000007 magnetization -0.0006757 augmentation part 200.1952389 magnetization -0.0007970 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.052725 electrons x Angstroem Tr[quadrupol] -14402.072736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 2.670688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22619E-03 rms(broyden)= 0.22466E-03 rms(prec ) = 0.32264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2255 10.9214 8.2997 4.8907 2.5569 2.5569 2.0844 2.0844 1.6299 1.2211 1.2211 1.1183 1.0297 0.5783 0.5783 0.8063 0.7439 0.7439 0.6710 0.6710 0.6448 0.6448 0.0724 0.4962 0.4301 0.3930 0.3835 0.3526 0.1647 0.1691 0.1806 0.1930 0.3251 0.3052 0.2972 0.2246 0.2836 0.2719 0.2499 0.2499 0.2395 0.2451 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32280936 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399977.00767361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92894607 PAW double counting = 62019.09924050 -60398.10378714 entropy T*S EENTRO = 0.00145207 eigenvalues EBANDS = -2583.67796392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78951491 eV energy without entropy = -417.79096698 energy(sigma->0) = -417.78999893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3355 total energy-change (2. order) :-0.3495908E-04 (-0.5572110E-07) number of electron 674.0000007 magnetization -0.0010059 augmentation part 200.1952580 magnetization -0.0007677 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.052425 electrons x Angstroem Tr[quadrupol] -14402.092770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.968339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15456E-03 rms(broyden)= 0.15232E-03 rms(prec ) = 0.21257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 10.9194 8.3337 4.9219 2.9077 2.4257 2.0925 2.0925 1.6297 1.2218 1.2218 1.3576 1.0525 0.8608 0.5839 0.5839 0.7481 0.7481 0.6981 0.6981 0.6113 0.6113 0.0727 0.5177 0.4740 0.4018 0.3910 0.3737 0.3481 0.1647 0.1690 0.1799 0.1919 0.3239 0.2166 0.3049 0.2951 0.2829 0.2719 0.2357 0.2435 0.2477 0.2477 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62046073 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399977.09190510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92895370 PAW double counting = 62019.08838748 -60398.09314278 entropy T*S EENTRO = 0.00145251 eigenvalues EBANDS = -2583.89121818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78954987 eV energy without entropy = -417.79100238 energy(sigma->0) = -417.79003404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.8947172E-05 (-0.1987193E-07) number of electron 674.0000007 magnetization -0.0010059 augmentation part 200.1952580 magnetization -0.0007677 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.052303 electrons x Angstroem Tr[quadrupol] -14402.110033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 3.273523 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92564546 Ewald energy TEWEN = 350108.69682845 -Hartree energ DENC = -399977.12516324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92895011 PAW double counting = 62019.10210536 -60398.10707240 entropy T*S EENTRO = 0.00145130 eigenvalues EBANDS = -2584.16293718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78955882 eV energy without entropy = -417.79101011 energy(sigma->0) = -417.79004258 -------------------------------------------------------------------------------------------------------- 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 -73.9345 2 -73.9307 3 -73.9370 4 -73.9261 5 -73.9366 6 -73.9129 7 -73.9312 8 -73.9361 9 -73.9112 10 -73.9286 11 -73.9272 12 -73.9279 13 -73.9141 14 -73.9230 15 -73.9304 16 -73.9193 17 -74.4405 18 -74.4372 19 -74.4451 20 -74.4305 21 -74.4366 22 -74.4336 23 -74.4367 24 -74.4140 25 -74.4438 26 -74.4486 27 -74.4302 28 -74.4162 29 -74.4557 30 -74.4445 31 -74.4111 32 -74.4498 33 -74.4265 34 -74.4070 35 -74.4447 36 -74.4230 37 -74.4148 38 -74.4234 39 -74.4239 40 -74.4174 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64968 E6 (eV) : -19.8969 E8 (eV) : -17.7528 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385773.59807384993.79389************ -263.39666 229.61003 155.36778 Hartree395929.87260395311.62006************ -123.49220 163.96352 178.46229 E(xc) -2990.95535 -2991.55757 -3010.71728 -0.54884 0.23716 -0.18192 Local ************************799735.11804 359.93564 -388.37243 -340.95527 n-local 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of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.918E+00 0.447E+00 0.287E+04 0.919E+00 -.429E+00 -.286E+04 -.340E-02 -.154E-01 -.107E+01 0.755E-04 -.363E-03 -.264E-02 -.139E+00 -.107E+01 0.287E+04 0.141E+00 0.107E+01 -.287E+04 -.766E-03 -.537E-02 -.107E+01 -.698E-04 0.319E-03 -.245E-02 -.446E+00 -.249E+00 0.287E+04 0.443E+00 0.259E+00 -.287E+04 0.594E-02 -.781E-02 -.109E+01 -.622E-03 -.531E-03 -.258E-02 -.476E+00 -.132E+01 0.287E+04 0.466E+00 0.132E+01 -.287E+04 0.103E-01 -.222E-02 -.114E+01 -.450E-03 -.163E-03 -.233E-02 -.853E+00 0.367E+00 0.286E+04 0.846E+00 -.387E+00 -.286E+04 0.209E-02 0.180E-01 -.110E+01 0.319E-03 -.162E-03 -.240E-02 -.189E+01 -.904E+00 0.287E+04 0.182E+01 0.867E+00 -.286E+04 0.661E-01 0.335E-01 -.113E+01 -.189E-03 0.403E-04 -.224E-02 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-.158E+01 -.223E-04 -.253E-03 0.224E-02 ----------------------------------------------------------------------------------------------- -.241E+02 0.422E+01 0.234E+02 -.441E-12 0.114E-12 -.682E-12 0.241E+02 -.422E+01 -.230E+02 -.338E-03 -.361E-03 -.356E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06390 6.39213 29.05048 -0.002467 0.002392 -0.101294 9.67882 8.79124 29.04855 0.000903 -0.003592 -0.097106 8.29379 6.39247 29.04966 0.001676 0.001508 -0.106654 6.90697 8.79299 29.04591 -0.000346 0.000706 -0.116930 12.45070 3.99090 0.00366 -0.004749 -0.002223 -0.095586 11.06479 1.59169 29.05006 -0.011596 -0.003636 -0.116321 9.67942 3.99061 29.04812 -0.001214 -0.002508 -0.116947 2.75011 1.59193 0.00506 -0.004643 -0.001514 -0.096734 15.22111 8.79316 29.04588 -0.000439 0.012000 -0.111170 13.83512 6.39158 29.05167 -0.001901 0.008348 -0.098791 12.45014 8.79169 29.04784 0.000151 0.001362 -0.113317 5.52048 6.39227 29.04876 0.002924 0.005150 -0.102380 8.29350 1.58968 29.04922 0.010174 -0.003149 -0.116635 6.90685 3.99018 29.04853 0.006502 -0.000788 -0.096568 5.52047 1.58993 0.00247 0.005885 -0.004071 -0.098964 4.13408 3.99030 0.00362 0.000476 -0.000033 -0.111683 12.45067 7.18968 2.27947 -0.003461 -0.011644 0.099123 11.06658 4.79053 2.28033 0.006857 0.007570 0.090231 9.68006 7.19036 2.28140 0.000913 -0.002026 0.114271 13.83930 4.78912 2.28972 0.028757 -0.021854 0.160043 11.06457 9.59046 2.28029 -0.011533 -0.002319 0.096973 4.13734 2.39291 2.29403 -0.013869 0.028643 0.141934 8.29560 9.59244 2.27847 0.011529 0.000743 0.090423 12.45883 2.39379 2.28960 0.043210 0.022525 0.126941 8.29410 4.78954 2.27428 0.008201 0.013894 0.082450 6.90817 7.19209 2.27394 0.010365 0.002244 0.088263 5.52121 4.78981 2.27977 -0.033302 -0.014665 0.136023 15.22208 7.18939 2.27527 0.001577 -0.036035 0.108846 9.68151 2.39042 2.27928 0.012103 -0.015163 0.090312 13.83657 9.59251 2.27852 0.011990 0.009996 0.087791 6.90446 2.39102 2.27974 -0.031688 0.010472 0.102066 16.61021 9.59512 2.27487 -0.000694 0.009218 0.084436 5.51246 3.19107 4.55382 -0.019021 -0.004738 -0.023910 4.13781 5.58490 4.55233 0.000457 0.005014 -0.013696 2.76558 3.19505 4.58105 0.011589 0.011229 0.009688 12.45033 5.58688 4.54288 0.001822 0.001140 0.007779 6.91061 0.78871 4.53688 0.002862 0.007730 0.002612 11.06889 7.98741 4.53861 0.004827 0.007681 0.000403 4.13581 0.78298 4.54394 0.001231 0.008387 0.007643 13.84144 7.99154 4.53009 0.002150 0.002671 0.007088 9.68182 5.58289 4.53890 0.003921 0.001530 -0.008115 8.29908 3.18023 4.52405 -0.003081 0.007856 0.013299 6.91374 5.59421 4.52381 -0.004748 -0.002477 0.011972 11.07312 3.18331 4.53642 -0.004982 0.006217 0.009303 8.29352 7.99097 4.53452 -0.000230 0.004885 0.001417 1.36720 0.79191 4.53751 -0.004060 0.003207 0.001833 5.52082 7.99769 4.52157 -0.004331 -0.001267 0.009118 9.68322 0.78856 4.54138 -0.000558 0.004081 0.001603 6.92002 3.98227 6.78054 0.021968 -0.000643 -0.075314 5.52654 1.56299 6.83642 -0.000670 0.023632 -0.005244 4.12037 3.98737 6.90457 0.019460 -0.012103 -0.025317 8.29833 1.57766 6.84746 -0.005229 0.025184 -0.004620 5.53448 6.41094 6.80936 0.002169 -0.017139 0.011110 15.22525 8.78876 6.83952 -0.000316 0.008589 -0.017891 13.82517 6.40396 6.83092 0.001155 -0.000837 -0.002965 12.45351 8.78367 6.84070 0.000082 0.005299 -0.015341 2.74444 1.56535 6.84818 0.000554 0.008572 -0.005012 12.43129 3.98569 6.84790 0.004680 0.002220 -0.012145 11.06650 1.58148 6.84526 -0.011554 0.004047 -0.014031 9.68831 3.98198 6.83799 -0.040658 0.011314 0.008922 9.68200 8.77927 6.84334 -0.004019 0.003694 -0.017784 8.30507 6.39050 6.84095 -0.028215 -0.029104 0.021600 6.91159 8.78563 6.83648 -0.003385 -0.001268 -0.018071 11.06404 6.38547 6.84515 -0.004415 0.006629 -0.017781 7.52300 3.45803 9.38948 0.120565 -0.232953 -0.130617 7.44434 4.98728 9.17645 0.237464 0.392449 -0.252884 5.25517 4.27052 9.35135 0.107934 -0.022715 -0.017399 3.98381 5.19336 9.28203 -0.098430 0.232088 0.049491 6.96769 4.23751 9.58385 -0.444001 -0.146319 -0.127832 4.27554 4.26917 9.18793 -0.169167 -0.346814 -0.124188 8.62726 4.36770 11.74383 1.043025 0.335979 0.124139 6.51940 5.62175 12.24404 0.027190 0.623818 -0.052672 7.20897 4.38981 11.95671 -0.806327 -0.948315 0.680760 ----------------------------------------------------------------------------------- total drift: -0.000103 0.000130 -0.001509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4392414600 eV energy without entropy= -455.4406927582 energy(sigma->0) = -455.43972523 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.375 0.215 7.204 7.794 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.216 7.202 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.216 7.203 7.794 16 0.377 0.215 7.203 7.795 17 0.366 0.275 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 0.273 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.200 7.840 29 0.367 0.275 7.196 7.838 30 0.366 0.274 7.197 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.835 34 0.365 0.272 7.198 7.835 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 7.836 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.374 0.223 7.216 7.813 50 0.374 0.212 7.210 7.797 51 0.353 0.231 7.175 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 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 0.216 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.161 0.630 0.355 2.145 66 1.159 0.643 0.355 2.157 67 1.146 0.695 0.342 2.183 68 1.175 0.633 0.354 2.161 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.521 0.698 0.119 1.338 -------------------------------------------------- tot 29.47 21.50 462.37 513.33 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): 6056.988 User time (sec): 4881.945 System time (sec): 1175.043 Elapsed time (sec): 6061.540 Maximum memory used (kb): 217948. Average memory used (kb): N/A Minor page faults: 491375 Major page faults: 9 Voluntary context switches: 3339