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 22:48:13 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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.78 21 2.78 19 2.79 3 0.416 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 2.78 4 0.166 0.916 1.000- 8 2.77 12 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.79 5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.79 6 0.916 0.166 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.78 24 2.79 7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.78 24 2.78 22 2.79 9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.78 32 2.78 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 13 2.77 2 2.77 30 2.78 21 2.78 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.79 14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78 27 2.79 15 0.416 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 16 0.166 0.416 1.000- 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 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 26 2.77 18 2.77 23 2.77 1 2.78 3 2.78 2 2.79 20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.249 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.78 4 2.79 24 1.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.77 8 2.78 5 2.78 6 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.77 33 2.78 16 2.78 14 2.79 12 2.79 28 1.000 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.78 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.78 13 2.78 7 2.78 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 13 2.78 9 2.78 11 2.78 31 0.499 0.250 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.78 13 2.79 32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.78 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.78 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 61 2.80 56 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.81 54 2.81 41 0.583 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 49 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.083 0.156- 42 2.76 47 2.76 32 2.77 30 2.77 40 2.77 37 2.77 46 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.76 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.79 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80 51 2.80 54 0.917 0.916 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 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 58 2.76 62 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.482 0.355 0.328- 69 0.98 66 1.56 67 2.25 66 0.401 0.513 0.317- 69 0.99 65 1.56 67 2.22 49 2.64 67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71 68 0.087 0.520 0.320- 70 0.98 67 1.59 51 2.64 69 0.395 0.441 0.335- 65 0.98 66 0.99 70 0.168 0.428 0.315- 68 0.98 67 1.00 71 0.539 0.463 0.404- 72 0.286 0.594 0.428- 73 0.406 0.466 0.411- 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666166500 0.666407410 0.999821560 0.416231640 0.916343460 0.999801800 0.416228110 0.666417140 0.999813350 0.166190330 0.916415840 0.999750410 0.916207830 0.416357280 0.999884330 0.916167190 0.166385480 0.999792000 0.666240270 0.416351690 0.999774130 0.166197750 0.166405890 0.999896550 0.916133850 0.916469420 0.999755640 0.916153210 0.666414310 0.999837410 0.666205710 0.916377440 0.999773740 0.166174600 0.666428560 0.999807670 0.666296630 0.166322670 0.999784440 0.416250900 0.416341330 0.999806580 0.416238080 0.166331540 0.999870300 0.166190300 0.416351770 0.999866130 0.749599620 0.749582000 0.078207200 0.749629830 0.499705210 0.078209530 0.499617660 0.749643290 0.078261800 0.999817680 0.499529920 0.078408180 0.499539270 0.999638790 0.078211920 0.249463600 0.249885660 0.078434260 0.249656880 0.999716700 0.078183910 0.999855670 0.249894320 0.078356900 0.499605080 0.499693060 0.078138750 0.249607990 0.749714070 0.078139960 0.249493150 0.499579900 0.078271480 0.999667500 0.749453330 0.078181230 0.749711690 0.249616820 0.078196170 0.749568750 0.999751250 0.078188510 0.499320650 0.249759200 0.078221810 0.999533980 0.999838120 0.078141730 0.332103070 0.332858760 0.156304630 0.083640140 0.581933650 0.156434930 0.084035990 0.333275300 0.156942480 0.833138620 0.582593090 0.155911550 0.583529650 0.082713390 0.155688200 0.583536500 0.832531660 0.155805590 0.333429140 0.082142710 0.155862700 0.833506590 0.832729130 0.155597570 0.583485150 0.582200140 0.155888880 0.584049580 0.331872100 0.155408040 0.333331910 0.583065740 0.155566090 0.833810990 0.332256130 0.155681860 0.333134160 0.832624300 0.155798660 0.083050240 0.082876710 0.155676030 0.082726860 0.833125710 0.155456460 0.833398350 0.082570400 0.155985930 0.419032260 0.415033580 0.233387750 0.418877980 0.162976950 0.234757240 0.166728270 0.414831730 0.237135790 0.667599370 0.164862690 0.235359560 0.166996320 0.667498720 0.234438720 0.916959650 0.915533290 0.235105190 0.915117160 0.667029620 0.234855960 0.667295900 0.915116320 0.235050360 0.167357500 0.163118540 0.234943270 0.915004290 0.415477980 0.235032810 0.917011190 0.165139060 0.235158030 0.667502010 0.415169170 0.235145510 0.417448600 0.914589300 0.235106080 0.417430070 0.665564260 0.235393550 0.167141760 0.915204850 0.234989270 0.666659840 0.665437810 0.235185560 0.482389260 0.354554180 0.328398900 0.400942810 0.513203150 0.317379750 0.251692880 0.435300010 0.322781390 0.086550700 0.520360000 0.320477630 0.395067100 0.440752980 0.335254940 0.167503170 0.428432810 0.314506850 0.538530820 0.462908410 0.404100040 0.286178950 0.593570530 0.427736300 0.406277500 0.466161680 0.411301950 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 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) 0.66616650 0.66640741 0.99982156 0.41623164 0.91634346 0.99980180 0.41622811 0.66641714 0.99981335 0.16619033 0.91641584 0.99975041 0.91620783 0.41635728 0.99988433 0.91616719 0.16638548 0.99979200 0.66624027 0.41635169 0.99977413 0.16619775 0.16640589 0.99989655 0.91613385 0.91646942 0.99975564 0.91615321 0.66641431 0.99983741 0.66620571 0.91637744 0.99977374 0.16617460 0.66642856 0.99980767 0.66629663 0.16632267 0.99978444 0.41625090 0.41634133 0.99980658 0.41623808 0.16633154 0.99987030 0.16619030 0.41635177 0.99986613 0.74959962 0.74958200 0.07820720 0.74962983 0.49970521 0.07820953 0.49961766 0.74964329 0.07826180 0.99981768 0.49952992 0.07840818 0.49953927 0.99963879 0.07821192 0.24946360 0.24988566 0.07843426 0.24965688 0.99971670 0.07818391 0.99985567 0.24989432 0.07835690 0.49960508 0.49969306 0.07813875 0.24960799 0.74971407 0.07813996 0.24949315 0.49957990 0.07827148 0.99966750 0.74945333 0.07818123 0.74971169 0.24961682 0.07819617 0.74956875 0.99975125 0.07818851 0.49932065 0.24975920 0.07822181 0.99953398 0.99983812 0.07814173 0.33210307 0.33285876 0.15630463 0.08364014 0.58193365 0.15643493 0.08403599 0.33327530 0.15694248 0.83313862 0.58259309 0.15591155 0.58352965 0.08271339 0.15568820 0.58353650 0.83253166 0.15580559 0.33342914 0.08214271 0.15586270 0.83350659 0.83272913 0.15559757 0.58348515 0.58220014 0.15588888 0.58404958 0.33187210 0.15540804 0.33333191 0.58306574 0.15556609 0.83381099 0.33225613 0.15568186 0.33313416 0.83262430 0.15579866 0.08305024 0.08287671 0.15567603 0.08272686 0.83312571 0.15545646 0.83339835 0.08257040 0.15598593 0.41903226 0.41503358 0.23338775 0.41887798 0.16297695 0.23475724 0.16672827 0.41483173 0.23713579 0.66759937 0.16486269 0.23535956 0.16699632 0.66749872 0.23443872 0.91695965 0.91553329 0.23510519 0.91511716 0.66702962 0.23485596 0.66729590 0.91511632 0.23505036 0.16735750 0.16311854 0.23494327 0.91500429 0.41547798 0.23503281 0.91701119 0.16513906 0.23515803 0.66750201 0.41516917 0.23514551 0.41744860 0.91458930 0.23510608 0.41743007 0.66556426 0.23539355 0.16714176 0.91520485 0.23498927 0.66665984 0.66543781 0.23518556 0.48238926 0.35455418 0.32839890 0.40094281 0.51320315 0.31737975 0.25169288 0.43530001 0.32278139 0.08655070 0.52036000 0.32047763 0.39506710 0.44075298 0.33525494 0.16750317 0.42843281 0.31450685 0.53853082 0.46290841 0.40410004 0.28617895 0.59357053 0.42773630 0.40627750 0.46616168 0.41130195 position of ions in cartesian coordinates (Angst): 11.07991745 6.39853541 29.04722601 9.69442265 8.79830565 29.04665193 8.30892947 6.39862883 29.04698749 6.92264090 8.79900060 29.04515893 12.46596028 3.99766983 29.04904963 11.07980354 1.59755634 29.04636722 9.69456396 3.99761616 29.04584805 2.76508055 1.59775231 29.04940465 15.23748669 8.79951505 29.04531087 13.85153334 6.39860166 29.04768649 12.46604852 8.79863191 29.04583672 5.53667453 6.39873848 29.04682247 8.30916546 1.59695327 29.04614758 6.92289940 3.99751669 29.04679080 5.53684051 1.59703844 29.04864202 4.15056043 3.99761693 29.04852087 12.46600628 7.19713932 2.27210765 11.08116174 4.79793807 2.27217534 9.69482106 7.19772779 2.27369391 13.85399769 4.79625501 2.27794660 11.07978950 9.59806884 2.27224478 4.15100662 2.39928641 2.27870429 8.30980034 9.59881689 2.27143102 12.47057642 2.39936956 2.27645679 8.30909500 4.79782141 2.27011901 6.92338123 7.19840739 2.27015416 5.53550176 4.79673490 2.27397514 15.23777057 7.19590389 2.27135316 9.69571684 2.39670514 2.27178720 13.85246475 9.59914863 2.27156466 6.92044571 2.39807220 2.27253210 16.62428580 9.59998271 2.27020559 5.52717938 3.19595570 4.54102621 4.15322993 5.58745748 4.54481174 2.77919356 3.19995513 4.55955729 12.46650015 5.59378912 4.52960629 6.92805238 0.79417568 4.52311744 11.08470838 7.99358355 4.52652790 4.15204951 0.78869627 4.52818708 13.85719642 7.99547956 4.52048442 9.69643881 5.59001619 4.52894767 8.31501563 3.18648225 4.51497811 6.92781328 5.59832728 4.51956985 11.08622424 3.19016953 4.52293324 8.30903623 7.99447303 4.52632657 1.38019259 0.79574380 4.52276387 5.53557509 7.99928734 4.51638483 9.69752900 0.79280275 4.53176721 6.94648662 3.98496028 6.78047663 5.54751282 1.56482922 6.82026362 4.14809858 3.98302221 6.88936623 8.31551549 1.58293522 6.83776246 5.55171724 6.40901366 6.81100984 15.24145286 8.79052677 6.83037240 13.84345770 6.40450958 6.82313167 12.47114439 8.78652321 6.82877946 2.75971532 1.56618870 6.82566823 12.44774240 3.98922720 6.82826959 11.08225142 1.58558880 6.83190753 9.70199751 3.98626215 6.83154379 9.69819087 8.78146301 6.83039826 8.31752758 6.39043987 6.83874995 6.92647625 8.78737324 6.82700465 11.08001213 6.38922576 6.83270734 7.31365481 3.40426508 9.54077953 7.29012879 4.92753904 9.22064666 5.20355759 4.17954916 9.37757732 3.84416857 4.99625580 9.31064754 6.82336149 4.23190605 9.73996401 4.23208672 4.11361348 9.13718199 8.53674692 4.44463223 11.74008009 6.46326591 5.69918941 12.42677041 7.08850193 4.47586862 11.94931293 -------------------------------------------------------------------------------------------------------- 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 4751 (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) : 0.4218909E+04 (-0.2538423E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.935715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009236 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64295154 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400395.58059718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00063862 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00249074 eigenvalues EBANDS = 2459.30972503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.90854835 eV energy without entropy = 4218.91103909 energy(sigma->0) = 4218.90937860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4324880E+04 (-0.3925707E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.935715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009236 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64295154 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400395.58059718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00063862 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00328082 eigenvalues EBANDS = -1865.57607415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.97147927 eV energy without entropy = -105.97476009 energy(sigma->0) = -105.97257288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3206869E+03 (-0.3002288E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.935715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009236 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64295154 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400395.58059718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00063862 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01232150 eigenvalues EBANDS = -2186.27203758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.65840203 eV energy without entropy = -426.67072353 energy(sigma->0) = -426.66250920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8498381E+01 (-0.8377297E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.935715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009236 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64295154 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400395.58059718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00063862 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01588172 eigenvalues EBANDS = -2194.77397877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15678300 eV energy without entropy = -435.17266472 energy(sigma->0) = -435.16207691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2925949E+00 (-0.2918528E+00) number of electron 674.0000012 magnetization 69.8826642 augmentation part 188.3600290 magnetization 53.6040015 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.935715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10024E+02 rms(broyden)= 0.10023E+02 rms(prec ) = 0.10098E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64295154 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400395.58059718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00063862 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01563901 eigenvalues EBANDS = -2195.06633099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44937793 eV energy without entropy = -435.46501694 energy(sigma->0) = -435.45459093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4608802E+02 (-0.1071663E+02) number of electron 674.0000013 magnetization 67.2559253 augmentation part 199.6929212 magnetization 50.8431937 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.897824 electrons x Angstroem Tr[quadrupol] -14387.197390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023582 eV added-field ion interaction 29.581755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73889E+01 rms(broyden)= 0.73881E+01 rms(prec ) = 0.79591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.21036018 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399538.89020736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.01814505 PAW double counting = 52126.18784348 -50418.32869733 entropy T*S EENTRO = 0.01421726 eigenvalues EBANDS = -2950.25942061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.36136196 eV energy without entropy = -389.37557922 energy(sigma->0) = -389.36610105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.4389787E+03 (-0.4679851E+02) number of electron 674.0000012 magnetization 65.7875348 augmentation part 181.2274543 magnetization 44.4771370 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.958387 electrons x Angstroem Tr[quadrupol] -14407.073848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.416512 eV added-field ion interaction -166.983212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15074E+02 rms(broyden)= 0.15073E+02 rms(prec ) = 0.20384E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 1.0222 0.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1185.25246265 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400459.14789325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00794327 PAW double counting = 55854.32515665 -54177.26795269 entropy T*S EENTRO = 0.00132318 eigenvalues EBANDS = -2231.19750022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.34006306 eV energy without entropy = -828.34138624 energy(sigma->0) = -828.34050412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.3330601E+03 (-0.1138096E+02) number of electron 674.0000012 magnetization 62.7742560 augmentation part 195.1605073 magnetization 51.1542394 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.658386 electrons x Angstroem Tr[quadrupol] -14406.695797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080459 eV added-field ion interaction 44.744959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90603E+01 rms(broyden)= 0.90600E+01 rms(prec ) = 0.10234E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6250 1.3863 0.3360 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.31668787 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400225.36464163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.37387273 PAW double counting = 57770.26398746 -56117.33319535 entropy T*S EENTRO = -0.00491167 eigenvalues EBANDS = -2320.21820736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.28001059 eV energy without entropy = -495.27509892 energy(sigma->0) = -495.27837336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.8459104E+02 (-0.7159117E+01) number of electron 674.0000013 magnetization 60.0212806 augmentation part 200.7364376 magnetization 49.4497284 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.402928 electrons x Angstroem Tr[quadrupol] -14383.828754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004750 eV added-field ion interaction -7.264859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55884E+01 rms(broyden)= 0.55882E+01 rms(prec ) = 0.73884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.7429 0.6438 0.3578 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38257922 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399522.51000534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14860206 PAW double counting = 60733.99737811 -59113.42699476 entropy T*S EENTRO = -0.02676579 eigenvalues EBANDS = -2859.94016385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68897299 eV energy without entropy = -410.66220720 energy(sigma->0) = -410.68005106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.2530597E+02 (-0.3848062E+01) number of electron 674.0000013 magnetization 58.1819555 augmentation part 200.1846965 magnetization 43.6883443 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.184053 electrons x Angstroem Tr[quadrupol] -14408.833296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.139550 eV added-field ion interaction -39.378819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39950E+01 rms(broyden)= 0.39948E+01 rms(prec ) = 0.55561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 1.9031 0.5745 0.5745 0.3441 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.13381815 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400127.22382096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.67497525 PAW double counting = 61449.04467695 -59823.20240719 entropy T*S EENTRO = -0.00153226 eigenvalues EBANDS = -2206.49511138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38300408 eV energy without entropy = -385.38147181 energy(sigma->0) = -385.38249332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.1855222E+01 (-0.2084263E+01) number of electron 674.0000013 magnetization 56.5664259 augmentation part 200.3717503 magnetization 40.5149480 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.517041 electrons x Angstroem Tr[quadrupol] -14416.773617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007821 eV added-field ion interaction -15.492949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42466E+01 rms(broyden)= 0.42460E+01 rms(prec ) = 0.54233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 2.1586 0.6122 0.4480 0.4480 0.1251 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.15141774 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400290.06119431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.80283981 PAW double counting = 61993.78604190 -60370.35025563 entropy T*S EENTRO = -0.01628467 eigenvalues EBANDS = -2064.52674439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52778220 eV energy without entropy = -383.51149753 energy(sigma->0) = -383.52235398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.9412686E+01 (-0.6490360E+00) number of electron 674.0000013 magnetization 55.6386162 augmentation part 200.5130594 magnetization 40.1305730 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.002009 electrons x Angstroem Tr[quadrupol] -14410.242644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.078190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27201E+01 rms(broyden)= 0.27200E+01 rms(prec ) = 0.33712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6497 2.0436 0.6247 0.6247 0.4371 0.4371 0.1248 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57399730 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400159.93513960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71462652 PAW double counting = 62685.63241974 -61070.17514900 entropy T*S EENTRO = -0.00980785 eigenvalues EBANDS = -2190.60244107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.11509661 eV energy without entropy = -374.10528876 energy(sigma->0) = -374.11182733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.5616070E+00 (-0.3271342E+00) number of electron 674.0000013 magnetization 54.8688917 augmentation part 200.9346001 magnetization 38.8177544 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.325898 electrons x Angstroem Tr[quadrupol] -14404.414532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003107 eV added-field ion interaction 15.599558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21690E+01 rms(broyden)= 0.21690E+01 rms(prec ) = 0.27615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 2.0599 0.6326 0.6326 0.4437 0.4437 0.1249 0.3513 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24863826 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -400012.27664256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78455886 PAW double counting = 62334.58106884 -60716.46523912 entropy T*S EENTRO = -0.00376563 eigenvalues EBANDS = -2355.10850559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.55348958 eV energy without entropy = -373.54972395 energy(sigma->0) = -373.55223437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) :-0.3538645E+00 (-0.1518521E+00) number of electron 674.0000013 magnetization 53.1185007 augmentation part 200.9789337 magnetization 37.5137342 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.402378 electrons x Angstroem Tr[quadrupol] -14400.122542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004737 eV added-field ion interaction 19.260388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13247E+01 rms(broyden)= 0.13246E+01 rms(prec ) = 0.14652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 2.1253 0.8489 0.8489 0.5530 0.4162 0.4162 0.1248 0.2602 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.90783896 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399925.07889409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.13646959 PAW double counting = 62333.60913305 -60715.68271507 entropy T*S EENTRO = -0.01273670 eigenvalues EBANDS = -2443.47284719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.90735409 eV energy without entropy = -373.89461739 energy(sigma->0) = -373.90310852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.6185409E+01 (-0.1596462E+00) number of electron 674.0000013 magnetization 50.6835732 augmentation part 201.0878079 magnetization 35.4893589 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.497780 electrons x Angstroem Tr[quadrupol] -14394.899544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007249 eV added-field ion interaction 32.738065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16547E+01 rms(broyden)= 0.16546E+01 rms(prec ) = 0.20065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6470 2.0324 0.9309 0.9309 0.6201 0.6201 0.3782 0.3782 0.1248 0.2455 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.38300323 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399820.68678824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99045373 PAW double counting = 62495.17913297 -60878.93831487 entropy T*S EENTRO = -0.01602403 eigenvalues EBANDS = -2561.69062323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.09276308 eV energy without entropy = -380.07673905 energy(sigma->0) = -380.08742174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10587 total energy-change (2. order) :-0.3872525E+01 (-0.1604732E+00) number of electron 674.0000013 magnetization 48.4336152 augmentation part 200.6459988 magnetization 33.1536838 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.549846 electrons x Angstroem Tr[quadrupol] -14395.043427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008845 eV added-field ion interaction 24.678589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13664E+01 rms(broyden)= 0.13664E+01 rms(prec ) = 0.16646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 1.6333 1.6333 0.9297 0.7278 0.7278 0.3802 0.3802 0.1248 0.3644 0.2624 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.32193164 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399863.90889099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.89304241 PAW double counting = 62436.62936524 -60817.75693514 entropy T*S EENTRO = -0.02039825 eigenvalues EBANDS = -2514.80980025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96528797 eV energy without entropy = -383.94488972 energy(sigma->0) = -383.95848856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.4099565E+01 (-0.1603882E+00) number of electron 674.0000013 magnetization 46.0578998 augmentation part 200.2539058 magnetization 30.9492812 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.500953 electrons x Angstroem Tr[quadrupol] -14396.558937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007342 eV added-field ion interaction 18.000195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91927E+00 rms(broyden)= 0.91923E+00 rms(prec ) = 0.10220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 1.9205 1.9205 0.9175 0.6893 0.6893 0.6413 0.3669 0.3669 0.1248 0.2600 0.2258 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.64504064 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399919.27999900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.87163397 PAW double counting = 62318.85351568 -60697.40684685 entropy T*S EENTRO = -0.00228602 eigenvalues EBANDS = -2456.43230922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.06485345 eV energy without entropy = -388.06256742 energy(sigma->0) = -388.06409144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.3059897E+01 (-0.7819041E-01) number of electron 674.0000013 magnetization 43.9383941 augmentation part 200.2297421 magnetization 29.4082105 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.596848 electrons x Angstroem Tr[quadrupol] -14395.825803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010422 eV added-field ion interaction 16.103564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67389E+00 rms(broyden)= 0.67388E+00 rms(prec ) = 0.75177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6963 2.0270 2.0270 0.9479 0.6783 0.6783 0.6816 0.3931 0.3931 0.4126 0.1248 0.2491 0.2491 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.74533024 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399909.71525238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.71106780 PAW double counting = 62328.27950987 -60707.14727028 entropy T*S EENTRO = -0.00527149 eigenvalues EBANDS = -2464.67926163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.12475051 eV energy without entropy = -391.11947902 energy(sigma->0) = -391.12299334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.3267832E+01 (-0.7195496E-01) number of electron 674.0000013 magnetization 41.3674644 augmentation part 200.3431568 magnetization 27.6947496 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.726732 electrons x Angstroem Tr[quadrupol] -14394.903820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015451 eV added-field ion interaction 34.786047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68498E+00 rms(broyden)= 0.68497E+00 rms(prec ) = 0.78292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1611 2.1611 0.8791 0.8791 0.7261 0.7261 0.5844 0.3829 0.3829 0.1248 0.3052 0.2570 0.2325 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.42278391 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399868.46363948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.31654147 PAW double counting = 62299.88393073 -60679.32641766 entropy T*S EENTRO = -0.00998116 eigenvalues EBANDS = -2524.90219775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.39258257 eV energy without entropy = -394.38260142 energy(sigma->0) = -394.38925552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.3038586E+01 (-0.8477117E-01) number of electron 674.0000013 magnetization 38.7383038 augmentation part 200.4736413 magnetization 26.2201925 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.850198 electrons x Angstroem Tr[quadrupol] -14393.601105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021147 eV added-field ion interaction 43.232569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72365E+00 rms(broyden)= 0.72365E+00 rms(prec ) = 0.82038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 2.2463 2.2463 1.0061 1.0061 0.7364 0.7364 0.4708 0.4708 0.3737 0.3737 0.1248 0.2677 0.2468 0.2224 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.86360969 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399826.18988676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.25241428 PAW double counting = 62212.84070558 -60592.26843811 entropy T*S EENTRO = -0.01376107 eigenvalues EBANDS = -2576.60220996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43116900 eV energy without entropy = -397.41740793 energy(sigma->0) = -397.42658198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.2491202E+01 (-0.7547561E-01) number of electron 674.0000013 magnetization 35.1631111 augmentation part 200.5119370 magnetization 23.6770034 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.949760 electrons x Angstroem Tr[quadrupol] -14392.803128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026389 eV added-field ion interaction 51.129039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72069E+00 rms(broyden)= 0.72068E+00 rms(prec ) = 0.81677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.3999 2.3999 1.2675 1.2675 0.6896 0.6896 0.6306 0.6306 0.3756 0.3756 0.1248 0.3470 0.2510 0.2413 0.1900 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.75483693 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399797.93671690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62916808 PAW double counting = 62139.32160879 -60518.58977138 entropy T*S EENTRO = -0.01519670 eigenvalues EBANDS = -2613.77269718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.92237100 eV energy without entropy = -399.90717430 energy(sigma->0) = -399.91730543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11896 total energy-change (2. order) :-0.3159779E+01 (-0.1043473E+00) number of electron 674.0000013 magnetization 29.5910236 augmentation part 200.4123618 magnetization 19.3192332 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.998571 electrons x Angstroem Tr[quadrupol] -14392.006014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029172 eV added-field ion interaction 47.797996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71721E+00 rms(broyden)= 0.71720E+00 rms(prec ) = 0.83349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 4.1617 2.2171 1.4631 1.4631 0.6960 0.6960 0.6916 0.6916 0.5186 0.3774 0.3774 0.1248 0.3083 0.2549 0.2367 0.1898 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.42101155 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399785.53566456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.42649665 PAW double counting = 62075.43643679 -60454.41655594 entropy T*S EENTRO = -0.01681933 eigenvalues EBANDS = -2624.08345297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.08215045 eV energy without entropy = -403.06533113 energy(sigma->0) = -403.07654401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12811 total energy-change (2. order) :-0.4260947E+01 (-0.1862291E+00) number of electron 674.0000013 magnetization 25.7636201 augmentation part 200.2140544 magnetization 18.0565685 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.932179 electrons x Angstroem Tr[quadrupol] -14392.203110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025422 eV added-field ion interaction 41.838781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85573E+00 rms(broyden)= 0.85572E+00 rms(prec ) = 0.10151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 4.8157 2.3436 1.5204 1.5204 0.7035 0.7035 0.6993 0.6993 0.5469 0.3759 0.3759 0.1248 0.3148 0.2552 0.2359 0.2058 0.1901 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.46554684 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399789.34453424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.35597418 PAW double counting = 61982.43113772 -60360.99328847 entropy T*S EENTRO = -0.03099886 eigenvalues EBANDS = -2615.91333228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.34309776 eV energy without entropy = -407.31209890 energy(sigma->0) = -407.33276481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.1662541E+01 (-0.7486568E-01) number of electron 674.0000013 magnetization 25.3497196 augmentation part 200.1027501 magnetization 19.4066814 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.824030 electrons x Angstroem Tr[quadrupol] -14392.983021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019865 eV added-field ion interaction 32.067537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77297E+00 rms(broyden)= 0.77296E+00 rms(prec ) = 0.90281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 4.7610 2.3246 1.5100 1.5100 0.7030 0.7030 0.6989 0.6989 0.5553 0.3758 0.3758 0.1248 0.3164 0.2551 0.2357 0.2189 0.1895 0.1939 0.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.69985961 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399803.82328243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08460057 PAW double counting = 61891.18233828 -60269.23513415 entropy T*S EENTRO = -0.02320713 eigenvalues EBANDS = -2592.57721108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00563897 eV energy without entropy = -408.98243184 energy(sigma->0) = -408.99790326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.6075892E-01 (-0.3454762E-02) number of electron 674.0000013 magnetization 25.8573495 augmentation part 200.0926609 magnetization 20.0997992 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.836567 electrons x Angstroem Tr[quadrupol] -14394.848058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020474 eV added-field ion interaction 65.003487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73510E+00 rms(broyden)= 0.73510E+00 rms(prec ) = 0.84986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8119 4.7420 2.3227 1.5044 1.5044 0.7037 0.7037 0.6982 0.6982 0.3701 0.5631 0.3754 0.3754 0.3176 0.1248 0.2556 0.2315 0.2315 0.1895 0.1938 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.63520056 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399805.71964059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02838924 PAW double counting = 61881.34396896 -60259.34984021 entropy T*S EENTRO = -0.02295326 eigenvalues EBANDS = -2623.66791995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06639788 eV energy without entropy = -409.04344463 energy(sigma->0) = -409.05874680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.1773590E+00 (-0.9854518E-03) number of electron 674.0000013 magnetization 26.2071153 augmentation part 200.0992762 magnetization 20.1844020 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.845311 electrons x Angstroem Tr[quadrupol] -14393.844635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020904 eV added-field ion interaction 50.550365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72987E+00 rms(broyden)= 0.72987E+00 rms(prec ) = 0.84351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 4.7037 2.3242 1.4994 1.4994 0.8849 0.7052 0.7052 0.6969 0.6969 0.5583 0.3752 0.3752 0.1248 0.3130 0.2624 0.2624 0.2551 0.2360 0.2029 0.1900 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.18164804 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399803.97747761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.16986107 PAW double counting = 61889.72956768 -60267.75184953 entropy T*S EENTRO = -0.02497288 eigenvalues EBANDS = -2610.90221301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.88903887 eV energy without entropy = -408.86406599 energy(sigma->0) = -408.88071458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) : 0.1114235E+00 (-0.4261528E-03) number of electron 674.0000013 magnetization 28.2118886 augmentation part 200.1024340 magnetization 21.9935553 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.856496 electrons x Angstroem Tr[quadrupol] -14393.490225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021461 eV added-field ion interaction 43.552815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71045E+00 rms(broyden)= 0.71045E+00 rms(prec ) = 0.81596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 4.6526 2.2351 2.2673 1.4748 1.4748 0.7088 0.7088 0.7105 0.7105 0.5215 0.4641 0.4641 0.3777 0.3777 0.1248 0.3186 0.2539 0.2539 0.2374 0.1898 0.1982 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.18354119 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399803.00402401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25210862 PAW double counting = 61893.02026598 -60271.03017024 entropy T*S EENTRO = -0.02651719 eigenvalues EBANDS = -2604.85921706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77761535 eV energy without entropy = -408.75109815 energy(sigma->0) = -408.76877628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13145 total energy-change (2. order) : 0.6303372E+00 (-0.6213207E-02) number of electron 674.0000013 magnetization 30.8556826 augmentation part 200.1334120 magnetization 23.5067842 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.936272 electrons x Angstroem Tr[quadrupol] -14392.737606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025645 eV added-field ion interaction 44.815939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66880E+00 rms(broyden)= 0.66879E+00 rms(prec ) = 0.75428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 4.8302 4.0932 2.2751 1.4504 1.4504 0.7208 0.7208 0.6991 0.6991 0.7083 0.7083 0.5658 0.3749 0.3749 0.1248 0.3324 0.2962 0.2538 0.2470 0.2368 0.1898 0.1987 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.44248162 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399794.31417859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81616891 PAW double counting = 61920.20355503 -60298.32415094 entropy T*S EENTRO = -0.02889228 eigenvalues EBANDS = -2614.62865923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14727811 eV energy without entropy = -408.11838583 energy(sigma->0) = -408.13764735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14836 total energy-change (2. order) : 0.1371316E+00 (-0.8783752E-02) number of electron 674.0000013 magnetization 36.7136877 augmentation part 200.1660167 magnetization 27.8868994 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.997808 electrons x Angstroem Tr[quadrupol] -14391.627957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029127 eV added-field ion interaction 44.784363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69553E+00 rms(broyden)= 0.69552E+00 rms(prec ) = 0.78638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 6.5720 5.0757 2.3447 1.4167 1.4167 0.8901 0.8901 0.7092 0.7092 0.6870 0.6870 0.5806 0.3744 0.3744 0.1248 0.3272 0.3272 0.2617 0.2526 0.2372 0.2007 0.1898 0.1946 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.40742373 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399781.85494907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.17651513 PAW double counting = 61940.61985098 -60318.77749111 entropy T*S EENTRO = -0.02052249 eigenvalues EBANDS = -2627.24737108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.01014655 eV energy without entropy = -407.98962406 energy(sigma->0) = -408.00330572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16523 total energy-change (2. order) : 0.5549534E+00 (-0.3146272E-01) number of electron 674.0000013 magnetization 32.9306957 augmentation part 200.1591743 magnetization 22.5149130 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.124732 electrons x Angstroem Tr[quadrupol] -14389.667166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037009 eV added-field ion interaction 50.481099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80226E+00 rms(broyden)= 0.80225E+00 rms(prec ) = 0.85671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 5.6558 3.4172 2.2739 1.3959 1.3959 0.6792 0.8781 0.8781 0.7110 0.7110 0.6729 0.6729 0.6247 0.3745 0.3745 0.3537 0.1248 0.3138 0.2569 0.2521 0.2372 0.1995 0.1899 0.1934 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.09627821 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399755.29117791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.40754175 PAW double counting = 61958.20809466 -60336.20679930 entropy T*S EENTRO = 0.00004997 eigenvalues EBANDS = -2660.35557785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.45519311 eV energy without entropy = -407.45524308 energy(sigma->0) = -407.45520977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13780 total energy-change (2. order) :-0.1662422E+01 (-0.9715509E-02) number of electron 674.0000013 magnetization 24.5109487 augmentation part 200.1467955 magnetization 14.7336757 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.004026 electrons x Angstroem Tr[quadrupol] -14391.035395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029491 eV added-field ion interaction 45.063473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67387E+00 rms(broyden)= 0.67387E+00 rms(prec ) = 0.74548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 8.1975 2.2502 1.8618 1.8618 1.4037 1.4037 1.0071 1.0071 0.7074 0.7074 0.6145 0.6145 0.6067 0.6067 0.3747 0.3747 0.3539 0.1248 0.3059 0.2529 0.2529 0.2369 0.1989 0.1896 0.1896 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.68616962 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399774.53102345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58673875 PAW double counting = 61925.62545528 -60303.56797503 entropy T*S EENTRO = -0.00728206 eigenvalues EBANDS = -2635.59609518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11761470 eV energy without entropy = -409.11033265 energy(sigma->0) = -409.11518735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17189 total energy-change (2. order) :-0.2975231E+01 (-0.1134737E+00) number of electron 674.0000013 magnetization 20.1248797 augmentation part 200.0474230 magnetization 13.2317717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.661209 electrons x Angstroem Tr[quadrupol] -14395.053893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012790 eV added-field ion interaction 25.731293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50998E+00 rms(broyden)= 0.50996E+00 rms(prec ) = 0.52344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 9.7192 2.1199 2.1199 2.1602 1.4607 1.4607 1.1209 1.1209 0.7072 0.7072 0.6706 0.6706 0.5829 0.5829 0.3747 0.3747 0.1248 0.3624 0.3444 0.2980 0.2554 0.2477 0.2378 0.1989 0.1895 0.1887 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.37068992 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399835.39850018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71782280 PAW double counting = 61842.14708235 -60219.79711371 entropy T*S EENTRO = -0.02552447 eigenvalues EBANDS = -2555.79369971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09284563 eV energy without entropy = -412.06732116 energy(sigma->0) = -412.08433747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16114 total energy-change (2. order) :-0.1648723E+01 (-0.2565079E-01) number of electron 674.0000013 magnetization 15.3828018 augmentation part 199.9716362 magnetization 10.5045296 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.487258 electrons x Angstroem Tr[quadrupol] -14399.192143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006946 eV added-field ion interaction 34.953638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58600E+00 rms(broyden)= 0.58598E+00 rms(prec ) = 0.63112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 11.2905 2.1267 2.1267 2.0955 1.5310 1.5310 1.1750 1.1750 0.7081 0.7081 0.6956 0.6956 0.5524 0.5524 0.3746 0.3746 0.4301 0.3612 0.1248 0.2945 0.2706 0.2517 0.2517 0.2362 0.1989 0.1698 0.1896 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.59887965 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399881.92065177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07557998 PAW double counting = 61850.78772081 -60228.60934779 entropy T*S EENTRO = -0.02654413 eigenvalues EBANDS = -2518.33360279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74156868 eV energy without entropy = -413.71502454 energy(sigma->0) = -413.73272063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15569 total energy-change (2. order) :-0.7377423E+00 (-0.1537957E-01) number of electron 674.0000013 magnetization 10.8113880 augmentation part 199.9300066 magnetization 7.9429024 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.289493 electrons x Angstroem Tr[quadrupol] -14401.827136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002452 eV added-field ion interaction 25.085543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61244E+00 rms(broyden)= 0.61243E+00 rms(prec ) = 0.67486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 12.6915 2.0504 2.0504 2.0797 1.5950 1.5950 1.1664 1.1664 0.7090 0.7090 0.6938 0.6938 0.5370 0.5370 0.3744 0.3744 0.3913 0.3913 0.1248 0.3357 0.3237 0.2525 0.2525 0.2362 0.1697 0.1898 0.1889 0.1986 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.73527920 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399918.04946764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26056037 PAW double counting = 61839.27192926 -60217.22868797 entropy T*S EENTRO = -0.00727474 eigenvalues EBANDS = -2472.14804685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47931100 eV energy without entropy = -414.47203626 energy(sigma->0) = -414.47688609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15062 total energy-change (2. order) :-0.5751087E+00 (-0.1250310E-01) number of electron 674.0000013 magnetization 6.5355973 augmentation part 199.9207313 magnetization 4.8347375 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.016065 electrons x Angstroem Tr[quadrupol] -14403.386168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.768955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45566E+00 rms(broyden)= 0.45565E+00 rms(prec ) = 0.48892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 14.5872 1.9282 1.9282 2.0610 1.6617 1.6617 1.1481 1.1481 0.7108 0.7108 0.6490 0.6490 0.5652 0.5652 0.5743 0.5743 0.3748 0.3748 0.3633 0.1248 0.3201 0.2969 0.2549 0.2472 0.2379 0.1989 0.1894 0.1894 0.1704 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42113515 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399944.63883436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57428610 PAW double counting = 61813.15046323 -60191.16634807 entropy T*S EENTRO = 0.01064601 eigenvalues EBANDS = -2421.09216517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05441974 eV energy without entropy = -415.06506575 energy(sigma->0) = -415.05796841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14472 total energy-change (2. order) :-0.6453408E+00 (-0.8305965E-02) number of electron 674.0000013 magnetization 5.5198636 augmentation part 199.9591508 magnetization 4.3752663 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085289 electrons x Angstroem Tr[quadrupol] -14404.988830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -5.863781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37262E+00 rms(broyden)= 0.37262E+00 rms(prec ) = 0.44851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 15.0994 1.8939 1.8939 1.9659 1.7384 1.7384 1.1469 1.1469 0.7060 0.7060 0.6845 0.6845 0.6857 0.6857 0.5820 0.5820 0.3746 0.3746 0.3714 0.3714 0.1248 0.3035 0.2753 0.2531 0.2485 0.2369 0.1989 0.1895 0.1884 0.1700 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78819386 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399961.46906676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89085150 PAW double counting = 61787.39962881 -60165.52672906 entropy T*S EENTRO = 0.01040235 eigenvalues EBANDS = -2397.47943861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69976055 eV energy without entropy = -415.71016290 energy(sigma->0) = -415.70322800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.1447677E-01 (-0.1279072E-02) number of electron 674.0000013 magnetization 3.8520792 augmentation part 199.9694678 magnetization 2.9154550 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.175177 electrons x Angstroem Tr[quadrupol] -14405.502353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction -6.817093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30051E+00 rms(broyden)= 0.30051E+00 rms(prec ) = 0.35334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 17.5244 2.1166 2.1166 1.5219 1.5219 1.5524 1.2896 1.2896 1.0408 1.0408 0.7063 0.7063 0.7607 0.7607 0.5720 0.5720 0.4914 0.3747 0.3747 0.4152 0.1248 0.3498 0.3072 0.2769 0.2544 0.2469 0.2375 0.1989 0.1895 0.1886 0.1698 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83419636 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399961.30153359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81678953 PAW double counting = 61805.66190621 -60184.02163979 entropy T*S EENTRO = 0.00845021 eigenvalues EBANDS = -2396.36985007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68528378 eV energy without entropy = -415.69373399 energy(sigma->0) = -415.68810052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.3617768E+00 (-0.2658627E-02) number of electron 674.0000013 magnetization 2.0492734 augmentation part 200.0086928 magnetization 1.4740114 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.230542 electrons x Angstroem Tr[quadrupol] -14406.027662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001555 eV added-field ion interaction -6.220264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26925E+00 rms(broyden)= 0.26924E+00 rms(prec ) = 0.32851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 20.4046 2.5252 2.5252 1.6239 1.6239 1.4277 1.4277 1.3533 0.8428 0.8428 0.8479 0.8479 0.7076 0.7076 0.5739 0.5739 0.5583 0.5583 0.3747 0.3747 0.3582 0.1248 0.3133 0.2997 0.2550 0.2518 0.2375 0.2421 0.1989 0.1895 0.1886 0.1698 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.43036896 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399956.90783959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29340937 PAW double counting = 61836.63167565 -60215.42111900 entropy T*S EENTRO = 0.00610137 eigenvalues EBANDS = -2400.76605465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04706054 eV energy without entropy = -416.05316191 energy(sigma->0) = -416.04909433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) :-0.1574639E+00 (-0.2555461E-02) number of electron 674.0000013 magnetization 1.5823344 augmentation part 200.0659720 magnetization 1.3967988 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.228046 electrons x Angstroem Tr[quadrupol] -14406.024946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001521 eV added-field ion interaction -11.596118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25455E+00 rms(broyden)= 0.25455E+00 rms(prec ) = 0.32329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 21.2672 2.6440 2.6440 1.6573 1.6573 1.4263 1.4263 1.3851 0.8567 0.8567 0.8454 0.8454 0.7080 0.7080 0.6033 0.6033 0.5942 0.5942 0.3747 0.3747 0.3474 0.3474 0.1248 0.3042 0.2749 0.2544 0.2460 0.2373 0.2327 0.1989 0.1895 0.1886 0.1698 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.05454824 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399946.20283093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95024455 PAW double counting = 61841.39226164 -60220.46469901 entropy T*S EENTRO = 0.00420854 eigenvalues EBANDS = -2405.62465481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20452442 eV energy without entropy = -416.20873296 energy(sigma->0) = -416.20592727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.8638277E-01 (-0.7458752E-03) number of electron 674.0000013 magnetization 1.3213183 augmentation part 200.0805400 magnetization 1.2279807 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.201148 electrons x Angstroem Tr[quadrupol] -14405.650250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001184 eV added-field ion interaction -12.628980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22188E+00 rms(broyden)= 0.22188E+00 rms(prec ) = 0.28244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 21.8848 2.7486 2.7486 1.6344 1.6344 1.4366 1.4366 1.4586 0.8956 0.8956 0.8667 0.8667 0.7066 0.7066 0.6399 0.6399 0.6097 0.6097 0.3747 0.3747 0.3951 0.3711 0.1248 0.3068 0.2970 0.2552 0.2516 0.2375 0.2443 0.1989 0.1895 0.1886 0.1698 0.1673 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.02202397 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399936.05938445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78144896 PAW double counting = 61842.16686715 -60221.30465678 entropy T*S EENTRO = 0.00430784 eigenvalues EBANDS = -2414.58791125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29090719 eV energy without entropy = -416.29521503 energy(sigma->0) = -416.29234314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.1275200E+00 (-0.4859592E-03) number of electron 674.0000013 magnetization 1.1362210 augmentation part 200.0881325 magnetization 1.0795019 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.175482 electrons x Angstroem Tr[quadrupol] -14405.156477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000901 eV added-field ion interaction -12.064670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17574E+00 rms(broyden)= 0.17574E+00 rms(prec ) = 0.22163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 22.4986 2.7926 2.7926 1.4499 1.4499 1.5762 1.5762 1.5771 1.0028 1.0028 0.8300 0.8300 0.7057 0.7057 0.6949 0.6949 0.5885 0.5885 0.4533 0.3747 0.3747 0.3854 0.3561 0.1248 0.3106 0.2915 0.2542 0.2508 0.2376 0.2411 0.1989 0.1895 0.1886 0.1699 0.1665 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58661638 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399925.14738394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59183675 PAW double counting = 61842.29689547 -60221.45339623 entropy T*S EENTRO = 0.00371590 eigenvalues EBANDS = -2425.98310884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41842715 eV energy without entropy = -416.42214306 energy(sigma->0) = -416.41966579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.1562305E+00 (-0.3430721E-03) number of electron 674.0000013 magnetization 1.1376158 augmentation part 200.0905862 magnetization 1.0891542 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.156050 electrons x Angstroem Tr[quadrupol] -14404.706561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000712 eV added-field ion interaction -10.263143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13981E+00 rms(broyden)= 0.13981E+00 rms(prec ) = 0.17084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 22.6937 2.7628 2.7628 1.4504 1.4504 1.5870 1.5870 1.6157 1.1207 1.1207 0.7043 0.7043 0.7835 0.7835 0.7058 0.7058 0.5640 0.5640 0.5378 0.5378 0.3747 0.3747 0.1248 0.3512 0.3512 0.3052 0.2863 0.2542 0.2486 0.2378 0.2395 0.1989 0.1895 0.1886 0.1698 0.1674 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.38833194 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399912.90856117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38578228 PAW double counting = 61841.68818720 -60220.82670455 entropy T*S EENTRO = 0.00329314 eigenvalues EBANDS = -2439.99138384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57465764 eV energy without entropy = -416.57795078 energy(sigma->0) = -416.57575535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.1404969E+00 (-0.1652395E-03) number of electron 674.0000013 magnetization 1.3882354 augmentation part 200.0991990 magnetization 1.3297549 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.130159 electrons x Angstroem Tr[quadrupol] -14404.332054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction -8.560346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13341E+00 rms(broyden)= 0.13341E+00 rms(prec ) = 0.16567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 22.7977 2.7383 2.7383 1.7542 1.7542 1.6919 1.4447 1.4447 1.2388 1.2388 0.8593 0.8593 0.7881 0.7881 0.7057 0.7057 0.6048 0.6048 0.5897 0.5897 0.3747 0.3747 0.3719 0.3719 0.1248 0.3083 0.3083 0.2856 0.2544 0.2487 0.2376 0.2394 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09134586 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399902.93447759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20825289 PAW double counting = 61842.13615576 -60221.28236986 entropy T*S EENTRO = 0.00306157 eigenvalues EBANDS = -2451.62352051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71515451 eV energy without entropy = -416.71821608 energy(sigma->0) = -416.71617504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11926 total energy-change (2. order) :-0.1262232E+00 (-0.4875809E-03) number of electron 674.0000013 magnetization 1.5741653 augmentation part 200.1188607 magnetization 1.4480347 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.056805 electrons x Angstroem Tr[quadrupol] -14403.335967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -3.735932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12346E+00 rms(broyden)= 0.12346E+00 rms(prec ) = 0.15887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 22.8077 2.8524 2.8524 1.8597 1.8597 1.6931 1.4450 1.4450 1.1993 1.1993 0.9379 0.9379 0.8087 0.8087 0.7062 0.7062 0.6369 0.6369 0.5735 0.5735 0.5056 0.3747 0.3747 0.3587 0.3587 0.1248 0.3084 0.2940 0.2730 0.2543 0.2482 0.2378 0.2387 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91616133 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399878.03515209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00166365 PAW double counting = 61845.30782814 -60224.49033022 entropy T*S EENTRO = 0.00291894 eigenvalues EBANDS = -2481.23086482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84137770 eV energy without entropy = -416.84429665 energy(sigma->0) = -416.84235069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) :-0.9356383E-01 (-0.4810496E-03) number of electron 674.0000013 magnetization 1.7322168 augmentation part 200.1371378 magnetization 1.5395957 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.004465 electrons x Angstroem Tr[quadrupol] -14402.229412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.200405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88402E-01 rms(broyden)= 0.88400E-01 rms(prec ) = 0.10936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 22.7489 2.9194 2.9194 2.0125 2.0125 1.4459 1.4459 1.6636 1.2075 1.2075 1.0159 1.0159 0.8037 0.8037 0.7058 0.7058 0.6835 0.6835 0.5879 0.5879 0.5439 0.3747 0.3747 0.4052 0.3649 0.1248 0.3283 0.3049 0.2902 0.2607 0.2542 0.2482 0.2379 0.2379 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85259156 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399852.55334459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82853466 PAW double counting = 61848.97771555 -60228.20354612 entropy T*S EENTRO = 0.00247148 eigenvalues EBANDS = -2510.52576143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93494153 eV energy without entropy = -416.93741302 energy(sigma->0) = -416.93576536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12732 total energy-change (2. order) :-0.1817961E+00 (-0.7350325E-03) number of electron 674.0000013 magnetization 1.6493435 augmentation part 200.1520231 magnetization 1.3813915 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.088382 electrons x Angstroem Tr[quadrupol] -14400.781414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 3.703132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57245E-01 rms(broyden)= 0.57243E-01 rms(prec ) = 0.61349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 22.7200 2.7534 2.7534 2.5560 2.5560 1.4464 1.4464 1.6395 1.3853 1.3853 1.0892 1.0892 0.7969 0.7969 0.7055 0.7055 0.7086 0.7086 0.6292 0.6292 0.5442 0.5442 0.3747 0.3747 0.3645 0.3645 0.1248 0.3116 0.3062 0.2876 0.2535 0.2535 0.2473 0.2379 0.2379 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35509073 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399821.50013300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56710048 PAW double counting = 61853.36318514 -60232.62542180 entropy T*S EENTRO = 0.00265298 eigenvalues EBANDS = -2544.96560949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11673761 eV energy without entropy = -417.11939059 energy(sigma->0) = -417.11762194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13998 total energy-change (2. order) :-0.1287266E+00 (-0.1565855E-02) number of electron 674.0000013 magnetization 1.2816585 augmentation part 200.1805230 magnetization 0.9629561 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.226222 electrons x Angstroem Tr[quadrupol] -14398.341002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction 5.428738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54805E-01 rms(broyden)= 0.54800E-01 rms(prec ) = 0.56243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 22.7640 5.1192 2.8320 2.8320 1.4460 1.4460 1.5431 1.5431 1.5568 1.5568 1.1049 1.1049 0.7976 0.7976 0.7056 0.7056 0.6847 0.6847 0.6955 0.6955 0.5710 0.5710 0.3747 0.3747 0.4221 0.1248 0.3573 0.3494 0.3097 0.2943 0.2832 0.2542 0.2496 0.2433 0.2375 0.2385 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07942806 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399772.21438840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31807149 PAW double counting = 61855.20063772 -60234.49480677 entropy T*S EENTRO = 0.00269892 eigenvalues EBANDS = -2595.82350259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24546421 eV energy without entropy = -417.24816313 energy(sigma->0) = -417.24636385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.4630135E-01 (-0.7674031E-03) number of electron 674.0000013 magnetization 1.0505360 augmentation part 200.1989107 magnetization 0.7705444 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.301794 electrons x Angstroem Tr[quadrupol] -14396.828239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002665 eV added-field ion interaction 5.441401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51471E-01 rms(broyden)= 0.51469E-01 rms(prec ) = 0.54749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 22.7323 6.6063 2.7007 2.7007 1.4455 1.4455 1.6792 1.6142 1.6142 1.1903 1.1903 0.9728 0.9728 0.8019 0.8019 0.7057 0.7057 0.6907 0.6907 0.6804 0.5741 0.5741 0.5347 0.3747 0.3747 0.3713 0.3713 0.1248 0.3321 0.3068 0.2934 0.2759 0.2543 0.2489 0.2431 0.2375 0.2375 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09092407 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399741.40827533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19931979 PAW double counting = 61856.38935057 -60235.71558761 entropy T*S EENTRO = 0.00261615 eigenvalues EBANDS = -2626.53651057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29176557 eV energy without entropy = -417.29438172 energy(sigma->0) = -417.29263762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.5490797E-01 (-0.2047619E-03) number of electron 674.0000013 magnetization 0.7783967 augmentation part 200.2000598 magnetization 0.5465032 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.308876 electrons x Angstroem Tr[quadrupol] -14396.983953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002791 eV added-field ion interaction 18.471086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54739E-01 rms(broyden)= 0.54738E-01 rms(prec ) = 0.62885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 22.8883 7.9759 2.5968 2.5968 2.0618 1.7264 1.7264 1.4445 1.4445 1.2407 1.2407 0.9768 0.9768 0.8047 0.8047 0.7055 0.7055 0.7722 0.7722 0.6541 0.6146 0.6146 0.5301 0.5301 0.3747 0.3747 0.3652 0.3652 0.1248 0.3204 0.3077 0.2902 0.2713 0.2542 0.2491 0.2410 0.2373 0.2383 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.12048264 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399732.63400817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13140291 PAW double counting = 61862.16234698 -60241.52979820 entropy T*S EENTRO = 0.00218053 eigenvalues EBANDS = -2648.28567759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34667354 eV energy without entropy = -417.34885407 energy(sigma->0) = -417.34740038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.4973003E-01 (-0.2322413E-03) number of electron 674.0000013 magnetization 0.0232409 augmentation part 200.1967916 magnetization -0.1445328 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.296442 electrons x Angstroem Tr[quadrupol] -14397.164535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002571 eV added-field ion interaction 23.918794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48414E-01 rms(broyden)= 0.48413E-01 rms(prec ) = 0.56835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 23.7351 6.0720 2.8588 2.1198 1.4094 1.4094 1.6209 1.6209 1.3177 1.0626 1.0626 0.8262 0.8262 0.9281 0.6994 0.6994 0.7378 0.5821 0.5821 0.5613 0.5062 0.1293 0.3902 0.3745 0.3540 0.3162 0.3004 0.3004 0.1623 0.1655 0.1682 0.2005 0.1916 0.1890 0.2729 0.2696 0.2486 0.2432 0.2378 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.56841086 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399730.52051340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08217799 PAW double counting = 61868.76567193 -60248.17399044 entropy T*S EENTRO = 0.00181033 eigenvalues EBANDS = -2655.80636820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39640357 eV energy without entropy = -417.39821390 energy(sigma->0) = -417.39700701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13760 total energy-change (2. order) : 0.2421973E-02 (-0.9053121E-03) number of electron 674.0000013 magnetization 0.0716450 augmentation part 200.1780687 magnetization 0.0815974 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237572 electrons x Angstroem Tr[quadrupol] -14397.680622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction 12.789389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37897E-01 rms(broyden)= 0.37893E-01 rms(prec ) = 0.51400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 23.6343 6.8913 2.8543 2.3138 1.8561 1.8561 1.4141 1.4141 1.1687 1.1687 1.0680 1.0680 0.8258 0.8258 0.7079 0.7079 0.6790 0.6790 0.5533 0.5533 0.5264 0.4664 0.1242 0.3735 0.3641 0.3364 0.1638 0.1652 0.1682 0.2002 0.1912 0.1890 0.3118 0.3011 0.2879 0.2741 0.2667 0.2485 0.2420 0.2384 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43992534 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399751.82751154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14216718 PAW double counting = 61863.76650116 -60243.12439510 entropy T*S EENTRO = 0.00196318 eigenvalues EBANDS = -2623.47902918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39398160 eV energy without entropy = -417.39594478 energy(sigma->0) = -417.39463599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) :-0.5618715E-01 (-0.2020192E-03) number of electron 674.0000013 magnetization 0.1260744 augmentation part 200.1709219 magnetization 0.1351454 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.227688 electrons x Angstroem Tr[quadrupol] -14397.793933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001517 eV added-field ion interaction 18.371323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21348E-01 rms(broyden)= 0.21346E-01 rms(prec ) = 0.26405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 23.5803 7.7484 2.8580 2.3392 2.0010 2.0010 1.4129 1.4129 1.3221 1.3221 1.0245 1.0245 0.8288 0.8288 0.7356 0.7356 0.6760 0.6760 0.5673 0.5673 0.5031 0.5031 0.4047 0.3653 0.3653 0.1385 0.3276 0.3096 0.3035 0.1601 0.1654 0.1680 0.2009 0.1913 0.1891 0.2851 0.2707 0.2596 0.2484 0.2431 0.2381 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.02199364 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399750.54124235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10035522 PAW double counting = 61866.68672925 -60246.03964486 entropy T*S EENTRO = 0.00183567 eigenvalues EBANDS = -2630.36659267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45016875 eV energy without entropy = -417.45200442 energy(sigma->0) = -417.45078064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.3898327E-01 (-0.1599162E-03) number of electron 674.0000013 magnetization 0.1042854 augmentation part 200.1655603 magnetization 0.1027703 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.216370 electrons x Angstroem Tr[quadrupol] -14397.778011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 20.040357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17126E-01 rms(broyden)= 0.17124E-01 rms(prec ) = 0.20070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 23.6839 8.9602 2.8807 2.1732 2.1732 2.0063 1.4024 1.4024 1.5257 1.5257 1.0093 1.0093 0.8260 0.8260 0.7083 0.7083 0.7523 0.7523 0.5621 0.5621 0.5405 0.5405 0.4653 0.1404 0.3809 0.3590 0.3590 0.3174 0.1585 0.1657 0.1681 0.2009 0.1913 0.1891 0.2984 0.2964 0.2680 0.2680 0.2517 0.2488 0.2415 0.2377 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.69117530 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399750.10545138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07566503 PAW double counting = 61866.26433559 -60245.59813510 entropy T*S EENTRO = 0.00171383 eigenvalues EBANDS = -2632.50485266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48915202 eV energy without entropy = -417.49086585 energy(sigma->0) = -417.48972329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3569939E-01 (-0.6447888E-04) number of electron 674.0000013 magnetization 0.1011087 augmentation part 200.1659489 magnetization 0.0903481 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.214132 electrons x Angstroem Tr[quadrupol] -14397.664210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction 20.471920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21676E-01 rms(broyden)= 0.21675E-01 rms(prec ) = 0.29951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 23.6441 10.0789 2.9100 2.2972 2.2972 1.4026 1.4026 1.7913 1.5939 1.5939 1.0045 1.0045 0.8351 0.8351 0.7671 0.7671 0.7761 0.7761 0.6276 0.6276 0.5407 0.5407 0.4841 0.4841 0.1443 0.3708 0.3637 0.3491 0.1567 0.3142 0.2978 0.2978 0.1658 0.1681 0.2011 0.1918 0.1889 0.2757 0.2695 0.2489 0.2449 0.2407 0.2376 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.12276660 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399747.99350803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03977126 PAW double counting = 61862.83405916 -60242.14810232 entropy T*S EENTRO = 0.00173309 eigenvalues EBANDS = -2635.06796853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52485141 eV energy without entropy = -417.52658450 energy(sigma->0) = -417.52542911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.3234636E-01 (-0.3198097E-04) number of electron 674.0000013 magnetization 0.1224318 augmentation part 200.1665500 magnetization 0.1053116 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.213908 electrons x Angstroem Tr[quadrupol] -14397.572477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction 19.812288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17387E-01 rms(broyden)= 0.17387E-01 rms(prec ) = 0.24101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 19.3878 9.4970 2.7641 2.2287 2.2287 1.4206 1.4206 1.3922 1.3922 0.9227 0.9227 0.9174 0.9174 0.9505 0.9505 0.7061 0.6342 0.6342 0.5656 0.5656 0.5058 0.0812 0.3786 0.3675 0.3675 0.3289 0.1650 0.1650 0.1677 0.1881 0.1993 0.2098 0.3089 0.2997 0.2932 0.2701 0.2485 0.2463 0.2402 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.46313710 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399747.07733033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00595983 PAW double counting = 61861.52078854 -60240.82894656 entropy T*S EENTRO = 0.00178904 eigenvalues EBANDS = -2635.32899275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55719777 eV energy without entropy = -417.55898681 energy(sigma->0) = -417.55779412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.3262464E-01 (-0.3687766E-04) number of electron 674.0000013 magnetization 0.1000316 augmentation part 200.1660452 magnetization 0.0767274 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.206345 electrons x Angstroem Tr[quadrupol] -14397.554326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001246 eV added-field ion interaction 18.496207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12587E-01 rms(broyden)= 0.12587E-01 rms(prec ) = 0.17199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 19.7606 9.6598 2.7477 2.2849 2.2849 1.4033 1.4033 1.6221 1.6221 0.9272 0.9272 0.9707 0.9707 0.9208 0.9208 0.7064 0.6330 0.6330 0.5882 0.5524 0.5524 0.0799 0.4391 0.3761 0.3761 0.3510 0.1653 0.1653 0.1677 0.1878 0.2081 0.1993 0.3170 0.2997 0.2967 0.2863 0.2687 0.2384 0.2401 0.2488 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.14714926 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399748.11978126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97577093 PAW double counting = 61860.78562731 -60240.09133717 entropy T*S EENTRO = 0.00182586 eigenvalues EBANDS = -2632.97547470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58982241 eV energy without entropy = -417.59164827 energy(sigma->0) = -417.59043103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9580 total energy-change (2. order) :-0.1222982E-01 (-0.1110091E-04) number of electron 674.0000013 magnetization 0.0224102 augmentation part 200.1670687 magnetization 0.0015296 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.200102 electrons x Angstroem Tr[quadrupol] -14397.555278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001171 eV added-field ion interaction 17.339502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99728E-02 rms(broyden)= 0.99727E-02 rms(prec ) = 0.13776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 20.3852 9.5770 2.7439 2.3442 2.3442 1.8300 1.8300 1.3788 1.3788 0.9259 0.9259 0.9082 0.9082 0.9275 0.9275 0.7802 0.7802 0.6315 0.6315 0.5742 0.5742 0.4886 0.0806 0.3829 0.3743 0.3680 0.3427 0.1651 0.1651 0.1677 0.1876 0.1992 0.2081 0.3122 0.2993 0.2931 0.2723 0.2638 0.2385 0.2399 0.2487 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.99051808 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399749.05268563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96416496 PAW double counting = 61859.90039873 -60239.20828386 entropy T*S EENTRO = 0.00184305 eigenvalues EBANDS = -2630.88440492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60205222 eV energy without entropy = -417.60389528 energy(sigma->0) = -417.60266658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) :-0.7362140E-02 (-0.1091527E-04) number of electron 674.0000013 magnetization -0.0081771 augmentation part 200.1682754 magnetization -0.0122306 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.188137 electrons x Angstroem Tr[quadrupol] -14397.403223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001036 eV added-field ion interaction 11.250776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74877E-02 rms(broyden)= 0.74875E-02 rms(prec ) = 0.10848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 20.4443 9.9236 2.8081 2.8081 2.1579 1.8464 1.8464 1.3882 1.3882 1.3357 0.9280 0.9280 0.9691 0.9691 0.8994 0.8994 0.7554 0.6397 0.6397 0.5942 0.5488 0.5488 0.0821 0.4256 0.3769 0.3769 0.3601 0.1650 0.1650 0.1677 0.1876 0.1992 0.2081 0.3244 0.3065 0.2992 0.2932 0.2705 0.2382 0.2393 0.2539 0.2462 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90192782 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399751.34306081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95678651 PAW double counting = 61858.50587326 -60237.81737475 entropy T*S EENTRO = 0.00188283 eigenvalues EBANDS = -2622.50184659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60941436 eV energy without entropy = -417.61129720 energy(sigma->0) = -417.61004198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9484 total energy-change (2. order) :-0.4496111E-02 (-0.1024538E-04) number of electron 674.0000013 magnetization 0.0123522 augmentation part 200.1682363 magnetization 0.0173675 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.177702 electrons x Angstroem Tr[quadrupol] -14397.582062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction 12.217303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45742E-02 rms(broyden)= 0.45739E-02 rms(prec ) = 0.64551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 20.5633 11.0382 3.1514 2.7828 2.1708 1.9175 1.8107 1.8107 1.3789 1.3789 0.8876 0.8876 0.9368 0.9368 0.9203 0.9203 0.7343 0.6691 0.6691 0.5976 0.5626 0.5626 0.0791 0.4474 0.3820 0.3820 0.3607 0.1651 0.1651 0.1677 0.1878 0.1993 0.2053 0.3262 0.3173 0.3021 0.2983 0.2845 0.2707 0.2382 0.2393 0.2461 0.2498 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.86856695 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399753.48336301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95411058 PAW double counting = 61857.83075050 -60237.14222070 entropy T*S EENTRO = 0.00194472 eigenvalues EBANDS = -2621.33009688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61391048 eV energy without entropy = -417.61585519 energy(sigma->0) = -417.61455871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8344 total energy-change (2. order) :-0.1933670E-02 (-0.5144703E-05) number of electron 674.0000013 magnetization 0.0089799 augmentation part 200.1677055 magnetization 0.0092490 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.175016 electrons x Angstroem Tr[quadrupol] -14397.604767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction 12.032672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24789E-02 rms(broyden)= 0.24786E-02 rms(prec ) = 0.30992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 13.1952 9.0498 3.1275 2.5191 1.3642 1.3642 2.0206 1.7801 1.7801 0.9984 0.8756 0.8756 0.7726 0.7726 0.8566 0.8566 0.6761 0.6204 0.5510 0.5510 0.4694 0.0871 0.3786 0.3749 0.3520 0.3269 0.1656 0.1656 0.1679 0.1880 0.2146 0.3103 0.2945 0.2751 0.2646 0.2382 0.2388 0.2433 0.2505 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.68396365 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399754.13570416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95398850 PAW double counting = 61857.72127129 -60237.02964398 entropy T*S EENTRO = 0.00191154 eigenvalues EBANDS = -2620.49802834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61584415 eV energy without entropy = -417.61775568 energy(sigma->0) = -417.61648132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7218 total energy-change (2. order) :-0.7150866E-03 (-0.1995897E-05) number of electron 674.0000013 magnetization -0.0226070 augmentation part 200.1678205 magnetization -0.0236485 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.172850 electrons x Angstroem Tr[quadrupol] -14397.587264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000874 eV added-field ion interaction 10.852317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15829E-02 rms(broyden)= 0.15825E-02 rms(prec ) = 0.17417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 13.9263 8.8194 3.2861 2.5468 1.3581 1.3581 1.8615 1.8615 1.4765 1.4765 0.8396 0.8396 0.8160 0.8160 0.8377 0.8377 0.7458 0.6541 0.5700 0.5700 0.4903 0.4903 0.0592 0.3754 0.3754 0.3500 0.3229 0.1669 0.1669 0.1680 0.1880 0.3080 0.2947 0.2136 0.2718 0.2608 0.2503 0.2381 0.2381 0.2413 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50363011 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399754.83378305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95470129 PAW double counting = 61857.50982656 -60236.81703988 entropy T*S EENTRO = 0.00192968 eigenvalues EBANDS = -2618.62222131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61655923 eV energy without entropy = -417.61848891 energy(sigma->0) = -417.61720246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6782 total energy-change (2. order) :-0.3772216E-03 (-0.1211620E-05) number of electron 674.0000013 magnetization -0.0183919 augmentation part 200.1683819 magnetization -0.0135017 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.169913 electrons x Angstroem Tr[quadrupol] -14397.568049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction 9.653984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13399E-02 rms(broyden)= 0.13396E-02 rms(prec ) = 0.14188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 14.0708 9.0808 3.3325 2.5977 1.3609 1.3609 1.9777 1.8337 1.6206 1.6206 0.8906 0.8906 0.7973 0.7973 0.8720 0.8720 0.8684 0.6778 0.5726 0.5726 0.5386 0.5386 0.0638 0.3752 0.3752 0.3486 0.1665 0.1665 0.1680 0.3317 0.3232 0.1881 0.3038 0.2948 0.2133 0.2715 0.2607 0.2502 0.2383 0.2383 0.2414 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30532662 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399755.42479533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95414977 PAW double counting = 61857.46651329 -60236.77677304 entropy T*S EENTRO = 0.00192050 eigenvalues EBANDS = -2616.82967563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61693645 eV energy without entropy = -417.61885695 energy(sigma->0) = -417.61757662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6671 total energy-change (2. order) :-0.4380581E-03 (-0.8937772E-06) number of electron 674.0000013 magnetization -0.0047191 augmentation part 200.1684076 magnetization -0.0012612 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.169198 electrons x Angstroem Tr[quadrupol] -14397.546892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction 9.108520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10270E-02 rms(broyden)= 0.10268E-02 rms(prec ) = 0.10919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 14.0778 9.0905 3.5787 2.6252 1.4380 1.4380 2.1885 1.9011 1.7561 1.7561 0.8225 0.8225 0.8101 0.8101 0.8800 0.8800 0.8698 0.7818 0.6183 0.5700 0.5402 0.5402 0.0655 0.4809 0.3759 0.3759 0.3500 0.3221 0.1664 0.1664 0.1680 0.1880 0.3068 0.2944 0.2185 0.2770 0.2725 0.2606 0.2500 0.2377 0.2377 0.2417 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.75987017 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399755.54326880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95402030 PAW double counting = 61857.71467534 -60237.02603808 entropy T*S EENTRO = 0.00191557 eigenvalues EBANDS = -2616.16494637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61737451 eV energy without entropy = -417.61929008 energy(sigma->0) = -417.61801304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6626 total energy-change (2. order) :-0.4613919E-03 (-0.7294194E-06) number of electron 674.0000013 magnetization 0.0047611 augmentation part 200.1684579 magnetization 0.0054677 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.168060 electrons x Angstroem Tr[quadrupol] -14397.510558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000826 eV added-field ion interaction 8.044421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49833E-03 rms(broyden)= 0.49785E-03 rms(prec ) = 0.56090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 13.8918 9.1210 3.9218 2.6268 1.4738 1.4738 2.3101 2.1185 1.7110 1.7110 0.8057 0.8057 0.9978 0.9978 0.7771 0.7771 0.8565 0.8565 0.6892 0.5966 0.5554 0.5554 0.5316 0.0640 0.3800 0.3800 0.3766 0.3500 0.1660 0.1660 0.1680 0.3220 0.1880 0.2137 0.3060 0.2952 0.2255 0.2717 0.2680 0.2560 0.2492 0.2446 0.2376 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.69578234 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399755.89404272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95451027 PAW double counting = 61857.78995575 -60237.10123806 entropy T*S EENTRO = 0.00192033 eigenvalues EBANDS = -2614.75112117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61783590 eV energy without entropy = -417.61975623 energy(sigma->0) = -417.61847601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.2284677E-03 (-0.3371442E-06) number of electron 674.0000013 magnetization 0.0007784 augmentation part 200.1682581 magnetization -0.0006081 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.166961 electrons x Angstroem Tr[quadrupol] -14397.523895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction 7.991842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79364E-03 rms(broyden)= 0.79333E-03 rms(prec ) = 0.99270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 12.2458 6.1290 3.8035 2.2908 2.2908 1.6476 1.4023 1.4023 0.9282 0.9282 1.0641 1.0641 0.7805 0.7805 0.8149 0.8149 0.7040 0.0526 0.5895 0.5895 0.4887 0.4887 0.4848 0.3745 0.3664 0.3664 0.1666 0.1666 0.1873 0.2141 0.3206 0.3065 0.2937 0.2253 0.2727 0.2683 0.2391 0.2391 0.2464 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.64321401 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.22012536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95517715 PAW double counting = 61857.87302873 -60237.18410032 entropy T*S EENTRO = 0.00191439 eigenvalues EBANDS = -2614.37357032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61806437 eV energy without entropy = -417.61997876 energy(sigma->0) = -417.61870250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3947 total energy-change (2. order) :-0.1044855E-03 (-0.1709749E-06) number of electron 674.0000013 magnetization 0.0037097 augmentation part 200.1682538 magnetization 0.0032180 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.166041 electrons x Angstroem Tr[quadrupol] -14397.535700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000807 eV added-field ion interaction 7.947803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65201E-03 rms(broyden)= 0.65166E-03 rms(prec ) = 0.88924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 12.2639 6.2975 4.0650 2.3326 2.3326 1.7014 1.4900 1.4900 0.9423 0.9423 1.1205 1.1205 0.7585 0.7585 0.8340 0.7511 0.7511 0.7272 0.5761 0.5761 0.0550 0.4881 0.4881 0.3785 0.3785 0.3646 0.1665 0.1665 0.1872 0.3216 0.3185 0.3066 0.2934 0.2147 0.2218 0.2732 0.2684 0.2390 0.2390 0.2507 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59918384 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.45060462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95530862 PAW double counting = 61857.80398846 -60237.11494938 entropy T*S EENTRO = 0.00191893 eigenvalues EBANDS = -2614.09941207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61816886 eV energy without entropy = -417.62008779 energy(sigma->0) = -417.61880850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3964 total energy-change (2. order) :-0.8288307E-04 (-0.1335201E-06) number of electron 674.0000013 magnetization 0.0062864 augmentation part 200.1682255 magnetization 0.0051194 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.165463 electrons x Angstroem Tr[quadrupol] -14397.545351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000801 eV added-field ion interaction 7.920119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50654E-03 rms(broyden)= 0.50609E-03 rms(prec ) = 0.65930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 12.2602 6.4757 4.0569 2.3739 2.2938 1.8311 1.5517 1.5517 0.9531 0.9531 1.1487 1.0733 0.7989 0.7989 0.8912 0.8126 0.8126 0.7048 0.5803 0.5803 0.0616 0.4975 0.4975 0.4757 0.3764 0.3764 0.3648 0.1666 0.1666 0.1872 0.2147 0.2147 0.3211 0.3039 0.3039 0.2902 0.2718 0.2592 0.2390 0.2390 0.2491 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57150612 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.64396538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95557971 PAW double counting = 61857.79129912 -60237.10209021 entropy T*S EENTRO = 0.00191906 eigenvalues EBANDS = -2613.87889751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61825174 eV energy without entropy = -417.62017080 energy(sigma->0) = -417.61889143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3913 total energy-change (2. order) :-0.4903394E-04 (-0.1144594E-06) number of electron 674.0000013 magnetization 0.0040254 augmentation part 200.1682158 magnetization 0.0021861 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.165157 electrons x Angstroem Tr[quadrupol] -14397.576165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000798 eV added-field ion interaction 8.398215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42546E-03 rms(broyden)= 0.42493E-03 rms(prec ) = 0.48583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 12.2752 6.8675 4.0533 2.6229 2.1393 2.0085 1.8357 0.9584 0.9584 1.3725 1.3725 1.0580 1.0580 0.7618 0.7618 0.8260 0.8260 0.7084 0.7084 0.5618 0.5618 0.4928 0.4928 0.0644 0.3807 0.3807 0.3699 0.1666 0.1666 0.1881 0.1881 0.3476 0.3215 0.2149 0.3068 0.2913 0.2804 0.2719 0.2597 0.2392 0.2392 0.2447 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.04960480 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.75097023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95570939 PAW double counting = 61857.73610119 -60237.04648101 entropy T*S EENTRO = 0.00192625 eigenvalues EBANDS = -2614.25058852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61830077 eV energy without entropy = -417.62022702 energy(sigma->0) = -417.61894286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.2714330E-04 (-0.1097138E-06) number of electron 674.0000013 magnetization 0.0035798 augmentation part 200.1682624 magnetization 0.0022506 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.164878 electrons x Angstroem Tr[quadrupol] -14397.630011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction 9.367918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36681E-03 rms(broyden)= 0.36620E-03 rms(prec ) = 0.47848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 12.2724 7.2838 4.0876 2.8229 2.2057 2.2057 1.8988 1.3969 1.3969 0.9783 0.9783 1.0811 1.0811 0.7879 0.7879 0.8571 0.7676 0.7676 0.7021 0.5785 0.5785 0.0690 0.4959 0.4959 0.4596 0.3761 0.3699 0.3618 0.1666 0.1666 0.1814 0.1870 0.2143 0.3209 0.3153 0.3078 0.2916 0.2762 0.2716 0.2314 0.2548 0.2392 0.2468 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.01931065 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.81060585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95566020 PAW double counting = 61857.68651037 -60236.99680729 entropy T*S EENTRO = 0.00191920 eigenvalues EBANDS = -2615.16071256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61832792 eV energy without entropy = -417.62024711 energy(sigma->0) = -417.61896765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.8554111E-05 (-0.4481677E-07) number of electron 674.0000013 magnetization 0.0035798 augmentation part 200.1682624 magnetization 0.0022506 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.164715 electrons x Angstroem Tr[quadrupol] -14397.658218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000794 eV added-field ion interaction 9.850122 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50151552 Ewald energy TEWEN = 349913.73576405 -Hartree energ DENC = -399756.86409604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95566259 PAW double counting = 61857.67069721 -60236.98105369 entropy T*S EENTRO = 0.00192307 eigenvalues EBANDS = -2615.58938250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61833647 eV energy without entropy = -417.62025954 energy(sigma->0) = -417.61897749 -------------------------------------------------------------------------------------------------------- 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 -73.9871 2 -73.9851 3 -73.9886 4 -73.9817 5 -73.9836 6 -73.9654 7 -73.9834 8 -73.9833 9 -73.9658 10 -73.9812 11 -73.9823 12 -73.9819 13 -73.9663 14 -73.9794 15 -73.9814 16 -73.9663 17 -74.4956 18 -74.4893 19 -74.4984 20 -74.4834 21 -74.4933 22 -74.4849 23 -74.4901 24 -74.4624 25 -74.4958 26 -74.4994 27 -74.4841 28 -74.4678 29 -74.5099 30 -74.5022 31 -74.4633 32 -74.5045 33 -74.4728 34 -74.4614 35 -74.4882 36 -74.4736 37 -74.4691 38 -74.4756 39 -74.4763 40 -74.4696 41 -74.4729 42 -74.4828 43 -74.4803 44 -74.4765 45 -74.4748 46 -74.4802 47 -74.4769 48 -74.4675 49 -74.0220 50 -73.9431 51 -74.2678 52 -73.9518 53 -73.9514 54 -73.9700 55 -73.9458 56 -73.9838 57 -73.9453 58 -73.9490 59 -73.9650 60 -73.9782 61 -73.9794 62 -73.9631 63 -73.9868 64 -73.9781 65 -41.2980 66 -41.0951 67 -40.0288 68 -40.7196 69 -77.9464 70 -77.2589 71 -75.8502 72 -76.0581 73 -94.3175 E-fermi : -0.3076 XC(G=0): -5.1712 alpha+bet : -5.3692 Fermi energy: -0.3076235209 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9080 1.00000 2 -22.3573 1.00000 3 -21.6035 1.00000 4 -20.3137 1.00000 5 -10.3232 1.00000 6 -10.0051 1.00000 7 -9.9260 1.00000 8 -9.6116 1.00000 9 -8.5701 1.00000 10 -8.0956 1.00000 11 -8.0903 1.00000 12 -8.0893 1.00000 13 -8.0865 1.00000 14 -8.0801 1.00000 15 -8.0794 1.00000 16 -7.6020 1.00000 17 -7.4358 1.00000 18 -7.3949 1.00000 19 -7.1693 1.00000 20 -7.1557 1.00000 21 -7.1521 1.00000 22 -7.0627 1.00000 23 -7.0138 1.00000 24 -7.0102 1.00000 25 -7.0091 1.00000 26 -6.9992 1.00000 27 -6.9981 1.00000 28 -6.9962 1.00000 29 -6.9941 1.00000 30 -6.9932 1.00000 31 -6.7598 1.00000 32 -6.5511 1.00000 33 -6.5480 1.00000 34 -6.5375 1.00000 35 -6.2588 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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) -37.66034 E6 (eV) : -19.8993 E8 (eV) : -17.7610 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385534.52951384771.89626************ -215.19510 302.74387 157.54673 Hartree395683.47599395081.64071************ -89.72565 205.53040 184.13647 E(xc) -2991.02309 -2991.71772 -3010.57385 -0.51193 0.36303 -0.18923 Local ************************799221.09071 278.05374 -501.51980 -350.83392 n-local 310.13370 309.78012 247.09588 -0.44231 0.48487 -0.76453 augment 3336.10680 3337.13068 3449.74220 1.28664 -0.82547 0.53230 Kinetic 9854.20549 9860.04386 10171.57915 26.79992 -7.07733 10.61002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63224 -39.56724 -26.57234 0.00115 -0.01839 -0.03465 ------------------------------------------------------------------------------------- Total -65.67136 -65.03670 4.86228 0.26646 -0.31882 1.00319 in kB -34.02150 -33.69272 2.51894 0.13804 -0.16517 0.51971 external pressure = -21.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.598E+00 0.548E-01 0.287E+04 0.603E+00 -.476E-01 -.287E+04 -.100E-01 -.253E-02 -.111E+01 -.483E-03 0.516E-03 -.105E-02 -.139E+00 -.412E+00 0.287E+04 0.139E+00 0.420E+00 -.287E+04 0.132E-03 -.112E-01 -.110E+01 -.304E-03 -.413E-03 -.974E-03 -.432E+00 -.430E+00 0.287E+04 0.426E+00 0.432E+00 -.287E+04 0.974E-02 0.286E-02 -.111E+01 0.360E-03 0.764E-03 -.123E-02 -.257E+00 -.729E+00 0.287E+04 0.249E+00 0.735E+00 -.287E+04 0.427E-02 -.220E-02 -.116E+01 0.106E-02 -.382E-03 -.156E-02 -.576E+00 0.360E-01 0.286E+04 0.571E+00 -.581E-01 -.286E+04 -.640E-03 0.197E-01 -.112E+01 0.566E-05 0.296E-03 -.201E-02 -.134E+01 -.501E+00 0.287E+04 0.127E+01 0.472E+00 -.287E+04 0.561E-01 0.263E-01 -.115E+01 0.735E-03 -.881E-04 -.221E-02 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-.171E+01 0.288E-04 -.270E-03 0.170E-02 ----------------------------------------------------------------------------------------------- -.176E+02 0.400E+01 0.304E+02 -.171E-12 -.199E-12 -.250E-11 0.176E+02 -.399E+01 -.301E+02 -.119E-03 -.329E-03 -.306E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07992 6.39854 29.04723 -0.005429 0.005273 -0.131598 9.69442 8.79831 29.04665 -0.000591 -0.003544 -0.131836 8.30893 6.39863 29.04699 0.003848 0.005343 -0.132297 6.92264 8.79900 29.04516 -0.001837 0.003271 -0.156117 12.46596 3.99767 29.04905 -0.005689 -0.002122 -0.121284 11.07980 1.59756 29.04637 -0.013693 -0.002744 -0.154545 9.69456 3.99762 29.04585 -0.001460 -0.002566 -0.154256 2.76508 1.59775 29.04940 -0.006514 0.000874 -0.125197 15.23749 8.79952 29.04531 -0.001953 0.014812 -0.148709 13.85153 6.39860 29.04769 -0.003525 0.009445 -0.123128 12.46605 8.79863 29.04584 0.000543 0.003700 -0.150653 5.53667 6.39874 29.04682 0.001056 0.008275 -0.124762 8.30917 1.59695 29.04615 0.011287 -0.003525 -0.154421 6.92290 3.99752 29.04679 0.006180 0.000049 -0.123574 5.53684 1.59704 29.04864 0.004792 -0.003571 -0.124291 4.15056 3.99762 29.04852 -0.002437 0.001630 -0.138590 12.46601 7.19714 2.27211 -0.002078 -0.017565 0.095605 11.08116 4.79794 2.27218 0.011455 0.003622 0.088915 9.69482 7.19773 2.27369 0.002280 -0.005767 0.127194 13.85400 4.79626 2.27795 0.030421 -0.028388 0.177459 11.07979 9.59807 2.27224 -0.012200 -0.004302 0.092369 4.15101 2.39929 2.27870 -0.015478 0.028011 0.161071 8.30980 9.59882 2.27143 0.013572 0.001105 0.083423 12.47058 2.39937 2.27646 0.058650 0.027931 0.134740 8.30909 4.79782 2.27012 0.005644 0.008646 0.081914 6.92338 7.19841 2.27015 0.009378 -0.000996 0.087777 5.53550 4.79673 2.27398 -0.033785 -0.020948 0.145919 15.23777 7.19590 2.27135 -0.000389 -0.050764 0.109620 9.69572 2.39671 2.27179 0.016565 -0.016769 0.088075 13.85246 9.59915 2.27156 0.010282 0.006821 0.087107 6.92045 2.39807 2.27253 -0.042477 0.014644 0.104102 16.62429 9.59998 2.27021 0.003148 0.009124 0.078196 5.52718 3.19596 4.54103 -0.002048 -0.000170 0.026887 4.15323 5.58746 4.54481 0.002408 0.004507 0.035581 2.77919 3.19996 4.55956 0.001094 0.002373 0.040944 12.46650 5.59379 4.52961 0.000403 -0.000793 0.043001 6.92805 0.79418 4.52312 0.000949 0.005568 0.036669 11.08471 7.99358 4.52653 0.005590 0.006398 0.032323 4.15205 0.78870 4.52819 0.000529 0.005230 0.042981 13.85720 7.99548 4.52048 0.001549 0.001835 0.037249 9.69644 5.59002 4.52895 0.000527 -0.005661 0.030576 8.31502 3.18648 4.51498 -0.002688 0.000862 0.036160 6.92781 5.59833 4.51957 -0.002570 -0.002943 0.040070 11.08622 3.19017 4.52293 -0.003178 0.001064 0.041906 8.30904 7.99447 4.52633 -0.005534 0.003779 0.034460 1.38019 0.79574 4.52276 -0.001870 0.002357 0.035335 5.53558 7.99929 4.51638 -0.002775 -0.000809 0.038588 9.69753 0.79280 4.53177 0.000672 0.003647 0.031580 6.94649 3.98496 6.78048 0.004205 0.003884 -0.020401 5.54751 1.56483 6.82026 -0.003635 0.015854 -0.000950 4.14810 3.98302 6.88937 0.010216 -0.007571 -0.072751 8.31552 1.58294 6.83776 -0.001914 0.009062 -0.005054 5.55172 6.40901 6.81101 -0.004827 -0.018852 0.008641 15.24145 8.79053 6.83037 0.001669 0.006523 -0.016721 13.84346 6.40451 6.82313 0.005950 -0.007742 -0.005122 12.47114 8.78652 6.82878 -0.002257 0.002262 -0.016995 2.75972 1.56619 6.82567 0.004846 0.011655 -0.001266 12.44774 3.98923 6.82827 0.009397 -0.000862 -0.009115 11.08225 1.58559 6.83191 -0.007614 -0.000752 -0.011452 9.70200 3.98626 6.83154 -0.014085 0.005172 -0.004873 9.69819 8.78146 6.83040 -0.004747 0.001152 -0.017237 8.31753 6.39044 6.83875 -0.013107 -0.012899 0.012709 6.92648 8.78737 6.82700 0.000151 -0.002065 -0.018565 11.08001 6.38923 6.83271 -0.003157 0.000611 -0.017815 7.31365 3.40427 9.54078 0.045178 -0.023046 -0.071620 7.29013 4.92754 9.22065 0.124462 0.161386 -0.244857 5.20356 4.17955 9.37758 -0.087383 -0.013220 -0.099533 3.84417 4.99626 9.31065 -0.014147 -0.049747 0.022967 6.82336 4.23191 9.73996 -0.329264 -0.076510 -0.971837 4.23209 4.11361 9.13718 -0.185595 0.020348 0.019482 8.53675 4.44463 11.74008 -0.414723 0.299571 0.313066 6.46327 5.69919 12.42677 0.226720 0.068098 -0.403674 7.08850 4.47587 11.94931 0.621037 -0.408564 1.500436 ----------------------------------------------------------------------------------- total drift: 0.000755 0.000588 -0.001087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2786717703 eV energy without entropy= -455.2805948368 energy(sigma->0) = -455.27931279 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.215 7.205 7.797 7 0.376 0.216 7.204 7.795 8 0.376 0.216 7.203 7.795 9 0.376 0.215 7.205 7.797 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.204 7.795 12 0.376 0.216 7.203 7.795 13 0.376 0.216 7.205 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.216 7.203 7.796 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.367 0.276 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.276 7.199 7.841 24 0.366 0.274 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.276 7.196 7.839 30 0.366 0.276 7.197 7.839 31 0.366 0.275 7.202 7.842 32 0.367 0.276 7.197 7.839 33 0.366 0.274 7.197 7.837 34 0.365 0.272 7.197 7.835 35 0.366 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.237 7.169 7.760 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.615 0.349 2.113 66 1.145 0.628 0.347 2.120 67 1.138 0.711 0.336 2.185 68 1.166 0.621 0.348 2.134 69 0.148 0.643 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.525 0.690 0.110 1.325 -------------------------------------------------- tot 29.44 21.49 462.34 513.27 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 -0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6660.224 User time (sec): 5197.661 System time (sec): 1462.563 Elapsed time (sec): 6671.547 Maximum memory used (kb): 206132. Average memory used (kb): N/A Minor page faults: 641153 Major page faults: 6 Voluntary context switches: 3547