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 15:59:58 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 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78 19 2.78 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- 6 2.77 8 2.77 2 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.78 5 0.916 0.416 1.000- 16 2.77 8 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.78 6 0.916 0.166 1.000- 13 2.77 7 2.77 9 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 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78 22 2.78 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 32 2.78 30 2.78 28 2.78 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78 17 2.78 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 2.78 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 2.78 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 2.78 15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.78 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 2.78 22 2.78 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 2.78 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 29 2.77 25 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 2.77 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 5 2.78 10 2.79 35 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 2.78 8 2.78 15 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.77 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 2.78 24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77 8 2.78 5 2.78 6 2.79 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 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 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 48 2.77 24 2.77 31 2.77 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 2.77 15 2.78 14 2.78 33 2.78 13 2.78 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 2.77 6 2.78 4 2.78 9 2.78 33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 20 2.77 43 2.77 27 2.78 40 2.78 47 2.78 28 2.79 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 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.77 38 2.77 41 2.77 17 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 2.77 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 2.77 45 2.77 22 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 0.833 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 36 2.77 19 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 2.77 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 2.76 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 43 2.77 26 2.77 39 2.77 23 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 40 2.77 37 2.77 46 2.77 30 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 2.77 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 2.80 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 2.80 49 2.80 53 2.80 35 2.81 33 2.84 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 0.668 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- 57 2.76 58 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- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.483 0.355 0.328- 69 0.98 66 1.55 67 2.25 66 0.401 0.513 0.317- 69 0.98 65 1.55 67 2.22 49 2.64 67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71 68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64 69 0.396 0.441 0.336- 65 0.98 66 0.98 70 0.168 0.429 0.315- 68 0.98 67 1.00 71 0.538 0.462 0.404- 72 0.286 0.593 0.428- 73 0.407 0.467 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) 0.666150040 0.666385510 0.999888660 0.416206140 0.916330810 0.999867690 0.416203110 0.666396140 0.999880170 0.166168460 0.916397630 0.999825910 0.916191150 0.416344510 0.999951480 0.916158920 0.166377660 0.999869940 0.666217850 0.416337550 0.999850340 0.166181500 0.166392870 0.999965690 0.916121020 0.916431230 0.999828320 0.916139330 0.666382040 0.999902960 0.666183020 0.916356150 0.999848450 0.166153230 0.666400370 0.999871850 0.666254070 0.166311800 0.999861590 0.416216860 0.416324450 0.999869900 0.416201850 0.166320830 0.999937810 0.166167700 0.416332300 0.999941400 0.749569130 0.749589250 0.078157470 0.749600050 0.499678580 0.078163390 0.499589640 0.749633850 0.078198050 0.999732270 0.499556240 0.078322690 0.499529840 0.999627070 0.078164260 0.249486310 0.249823510 0.078359430 0.249617820 0.999700930 0.078139420 0.999784930 0.249840010 0.078293080 0.499584070 0.499656520 0.078092970 0.249569730 0.749699980 0.078091730 0.249503270 0.499595120 0.078195690 0.999606310 0.749511670 0.078121820 0.749655690 0.249630420 0.078150420 0.749534680 0.999722620 0.078142390 0.499359860 0.249721470 0.078167450 0.999518340 0.999811450 0.078097620 0.332085990 0.332846620 0.156312050 0.083610250 0.581926020 0.156434940 0.084011210 0.333256930 0.156950340 0.833109580 0.582578890 0.155910660 0.583503230 0.082692270 0.155688700 0.583508920 0.832508670 0.155807100 0.333406040 0.082118890 0.155863340 0.833477430 0.832718080 0.155594140 0.583457990 0.582189870 0.155890140 0.584026910 0.331856210 0.155403880 0.333309970 0.583061610 0.155557900 0.833795570 0.332238490 0.155680150 0.333114260 0.832610160 0.155796310 0.083032460 0.082863010 0.155678050 0.082701430 0.833123130 0.155448660 0.833375710 0.082554760 0.155985070 0.418976060 0.415019050 0.233394240 0.418853430 0.162948460 0.234770350 0.166643480 0.414854750 0.237181960 0.667579560 0.164834610 0.235369810 0.166946720 0.667531500 0.234433320 0.916930590 0.915519470 0.235120190 0.915068620 0.667038620 0.234864620 0.667266060 0.915107550 0.235067560 0.167328540 0.163100230 0.234961950 0.914961100 0.415470710 0.235052560 0.916991780 0.165130890 0.235174150 0.667503640 0.415152260 0.235152740 0.417423400 0.914581910 0.235123960 0.417410990 0.665585760 0.235389960 0.167111690 0.915203080 0.235005080 0.666634820 0.665427180 0.235203190 0.482564080 0.354868490 0.328309450 0.401169640 0.512938050 0.317497110 0.251798820 0.435524700 0.322795110 0.086665880 0.520791990 0.320436470 0.395822850 0.440886110 0.335560720 0.167505320 0.428898060 0.314547790 0.538438330 0.462210440 0.404033490 0.286207030 0.593102290 0.427768060 0.406678590 0.466829100 0.410546000 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) 0.66615004 0.66638551 0.99988866 0.41620614 0.91633081 0.99986769 0.41620311 0.66639614 0.99988017 0.16616846 0.91639763 0.99982591 0.91619115 0.41634451 0.99995148 0.91615892 0.16637766 0.99986994 0.66621785 0.41633755 0.99985034 0.16618150 0.16639287 0.99996569 0.91612102 0.91643123 0.99982832 0.91613933 0.66638204 0.99990296 0.66618302 0.91635615 0.99984845 0.16615323 0.66640037 0.99987185 0.66625407 0.16631180 0.99986159 0.41621686 0.41632445 0.99986990 0.41620185 0.16632083 0.99993781 0.16616770 0.41633230 0.99994140 0.74956913 0.74958925 0.07815747 0.74960005 0.49967858 0.07816339 0.49958964 0.74963385 0.07819805 0.99973227 0.49955624 0.07832269 0.49952984 0.99962707 0.07816426 0.24948631 0.24982351 0.07835943 0.24961782 0.99970093 0.07813942 0.99978493 0.24984001 0.07829308 0.49958407 0.49965652 0.07809297 0.24956973 0.74969998 0.07809173 0.24950327 0.49959512 0.07819569 0.99960631 0.74951167 0.07812182 0.74965569 0.24963042 0.07815042 0.74953468 0.99972262 0.07814239 0.49935986 0.24972147 0.07816745 0.99951834 0.99981145 0.07809762 0.33208599 0.33284662 0.15631205 0.08361025 0.58192602 0.15643494 0.08401121 0.33325693 0.15695034 0.83310958 0.58257889 0.15591066 0.58350323 0.08269227 0.15568870 0.58350892 0.83250867 0.15580710 0.33340604 0.08211889 0.15586334 0.83347743 0.83271808 0.15559414 0.58345799 0.58218987 0.15589014 0.58402691 0.33185621 0.15540388 0.33330997 0.58306161 0.15555790 0.83379557 0.33223849 0.15568015 0.33311426 0.83261016 0.15579631 0.08303246 0.08286301 0.15567805 0.08270143 0.83312313 0.15544866 0.83337571 0.08255476 0.15598507 0.41897606 0.41501905 0.23339424 0.41885343 0.16294846 0.23477035 0.16664348 0.41485475 0.23718196 0.66757956 0.16483461 0.23536981 0.16694672 0.66753150 0.23443332 0.91693059 0.91551947 0.23512019 0.91506862 0.66703862 0.23486462 0.66726606 0.91510755 0.23506756 0.16732854 0.16310023 0.23496195 0.91496110 0.41547071 0.23505256 0.91699178 0.16513089 0.23517415 0.66750364 0.41515226 0.23515274 0.41742340 0.91458191 0.23512396 0.41741099 0.66558576 0.23538996 0.16711169 0.91520308 0.23500508 0.66663482 0.66542718 0.23520319 0.48256408 0.35486849 0.32830945 0.40116964 0.51293805 0.31749711 0.25179882 0.43552470 0.32279511 0.08666588 0.52079199 0.32043647 0.39582285 0.44088611 0.33556072 0.16750532 0.42889806 0.31454779 0.53843833 0.46221044 0.40403349 0.28620703 0.59310229 0.42776806 0.40667859 0.46682910 0.41054600 position of ions in cartesian coordinates (Angst): 11.07961356 6.39832514 29.04917542 9.69406981 8.79818419 29.04856620 8.30853588 6.39842720 29.04892877 6.92229749 8.79882576 29.04735239 12.46570456 3.99754722 29.05100050 11.07966851 1.59748126 29.04863156 9.69423701 3.99748039 29.04806214 2.76482821 1.59762730 29.05141333 15.23713274 8.79914837 29.04742240 13.85120057 6.39829182 29.04959087 12.46567894 8.79842749 29.04800723 5.53628133 6.39846782 29.04868705 8.30863335 1.59684890 29.04838898 6.92242843 3.99735461 29.04863040 5.53637946 1.59693560 29.05060335 4.15020193 3.99742999 29.05070765 12.46570843 7.19720893 2.27066287 11.08068395 4.79768238 2.27083486 9.69445808 7.19763715 2.27184182 13.85319666 4.79650773 2.27546291 11.07961998 9.59795631 2.27086014 4.15091388 2.39868968 2.27653030 8.30927986 9.59866548 2.27013848 12.46949107 2.39884810 2.27460267 8.30865951 4.79747057 2.26878899 6.92287894 7.19827210 2.26875297 5.53569833 4.79688103 2.27177326 15.23741557 7.19646404 2.26962715 9.69517136 2.39683572 2.27045805 13.85192831 9.59887374 2.27022476 6.92067127 2.39770994 2.27095282 16.62396456 9.59972664 2.26892409 5.52692272 3.19583914 4.54124178 4.15285624 5.58738422 4.54481203 2.77881699 3.19977875 4.55978565 12.46609947 5.59365277 4.52958044 6.92764239 0.79397289 4.52313196 11.08427516 7.99336281 4.52657177 4.15166136 0.78846756 4.52820568 13.85681187 7.99537346 4.52038477 9.69608076 5.58991758 4.52898428 8.31467620 3.18632968 4.51485726 6.92754714 5.59828763 4.51933191 11.08595550 3.19000016 4.52288357 8.30873722 7.99433727 4.52625829 1.37991952 0.79561226 4.52282256 5.53527885 7.99926257 4.51615822 9.69719129 0.79265258 4.53174223 6.94578299 3.98482077 6.78066518 5.54708270 1.56455567 6.82064449 4.14728613 3.98324324 6.89070757 8.31514019 1.58266561 6.83806025 5.55134904 6.40932840 6.81085296 15.24105406 8.79039407 6.83080819 13.84296943 6.40459600 6.82338326 12.47076494 8.78643901 6.82927916 2.75929274 1.56601289 6.82621093 12.44722325 3.98915740 6.82884337 11.08199093 1.58551035 6.83237586 9.70192184 3.98609979 6.83175384 9.69787051 8.78139206 6.83091771 8.31743523 6.39064631 6.83864566 6.92613305 8.78735624 6.82746396 11.07967581 6.38912370 6.83321954 7.31733538 3.40728294 9.53818079 7.29117407 4.92499367 9.22405625 5.20597770 4.18170653 9.37797592 3.84784027 5.00040357 9.30945174 6.83247842 4.23318430 9.74884766 4.23468965 4.11808060 9.13837140 8.53185233 4.43793065 11.73814665 6.46098156 5.69469359 12.42769312 7.09664859 4.48227688 11.92735077 -------------------------------------------------------------------------------------------------------- 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) : 0.4220305E+04 (-0.2538542E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.128378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010581 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64160614 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400465.69447232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13451666 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00251544 eigenvalues EBANDS = 2458.78991861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.30459804 eV energy without entropy = 4220.30711348 energy(sigma->0) = 4220.30543652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4326079E+04 (-0.3926878E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.128378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010581 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64160614 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400465.69447232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13451666 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00291788 eigenvalues EBANDS = -1867.29490496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.77479221 eV energy without entropy = -105.77771009 energy(sigma->0) = -105.77576484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3207394E+03 (-0.3003448E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.128378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010581 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64160614 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400465.69447232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13451666 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00857037 eigenvalues EBANDS = -2188.03995236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.51418712 eV energy without entropy = -426.52275749 energy(sigma->0) = -426.51704391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8492146E+01 (-0.8342698E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.128378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010581 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64160614 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400465.69447232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13451666 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01632203 eigenvalues EBANDS = -2196.53984996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00633306 eV energy without entropy = -435.02265509 energy(sigma->0) = -435.01177373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2858769E+00 (-0.2851733E+00) number of electron 674.0000011 magnetization 69.8834603 augmentation part 188.3646907 magnetization 53.6000575 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.128378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10062E+02 rms(broyden)= 0.10062E+02 rms(prec ) = 0.10135E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64160614 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400465.69447232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13451666 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01632495 eigenvalues EBANDS = -2196.82572978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.29220996 eV energy without entropy = -435.30853491 energy(sigma->0) = -435.29765161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4572437E+02 (-0.1071366E+02) number of electron 674.0000012 magnetization 67.1904522 augmentation part 199.6300150 magnetization 51.2018190 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.912009 electrons x Angstroem Tr[quadrupol] -14388.958311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024333 eV added-field ion interaction 38.209646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73753E+01 rms(broyden)= 0.73746E+01 rms(prec ) = 0.79521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.83750075 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399611.03862611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.18433929 PAW double counting = 52155.57446265 -50447.74374340 entropy T*S EENTRO = -0.00364359 eigenvalues EBANDS = -2958.96174602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.56783574 eV energy without entropy = -389.56419215 energy(sigma->0) = -389.56662121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.4525097E+03 (-0.4857688E+02) number of electron 674.0000011 magnetization 65.6876007 augmentation part 180.9535127 magnetization 44.7959335 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -6.985291 electrons x Angstroem Tr[quadrupol] -14405.696284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.427487 eV added-field ion interaction -188.449273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15350E+02 rms(broyden)= 0.15349E+02 rms(prec ) = 0.20729E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5860 1.0296 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1163.77542713 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400501.55373270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23791034 PAW double counting = 55934.09845558 -54257.62739258 entropy T*S EENTRO = 0.00465857 eigenvalues EBANDS = -2253.59645245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.07750542 eV energy without entropy = -842.08216398 energy(sigma->0) = -842.07905827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.3461891E+03 (-0.1140681E+02) number of electron 674.0000012 magnetization 62.7595125 augmentation part 195.4225238 magnetization 50.6396546 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.664360 electrons x Angstroem Tr[quadrupol] -14406.399074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081040 eV added-field ion interaction 49.866954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91074E+01 rms(broyden)= 0.91071E+01 rms(prec ) = 0.10226E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6237 1.3837 0.3328 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.43810225 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400270.12851676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75949058 PAW double counting = 57885.77900740 -56233.76652676 entropy T*S EENTRO = -0.00677467 eigenvalues EBANDS = -2353.54684790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.88844517 eV energy without entropy = -495.88167050 energy(sigma->0) = -495.88618694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.7636990E+02 (-0.6903271E+01) number of electron 674.0000012 magnetization 59.9010394 augmentation part 199.7865999 magnetization 49.5268378 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.756467 electrons x Angstroem Tr[quadrupol] -14386.322230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016741 eV added-field ion interaction -15.893952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59252E+01 rms(broyden)= 0.59249E+01 rms(prec ) = 0.80171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 1.7275 0.6669 0.3622 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74149483 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399638.45030635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95279168 PAW double counting = 60752.89971805 -59131.99536198 entropy T*S EENTRO = -0.02279173 eigenvalues EBANDS = -2817.22770768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.51854250 eV energy without entropy = -419.49575077 energy(sigma->0) = -419.51094526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.4031313E+02 (-0.3880879E+01) number of electron 674.0000012 magnetization 57.9672310 augmentation part 200.0784503 magnetization 42.4239598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.146259 electrons x Angstroem Tr[quadrupol] -14410.752864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.134762 eV added-field ion interaction -70.709050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34857E+01 rms(broyden)= 0.34856E+01 rms(prec ) = 0.47656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.8915 0.5937 0.5937 0.3509 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.80837554 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400236.80633663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.50999080 PAW double counting = 61416.56220453 -59790.28194879 entropy T*S EENTRO = 0.00640474 eigenvalues EBANDS = -2132.58772801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.20541713 eV energy without entropy = -379.21182187 energy(sigma->0) = -379.20755204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.4931537E+01 (-0.1945714E+01) number of electron 674.0000012 magnetization 56.4743800 augmentation part 200.4657305 magnetization 40.2841780 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.420905 electrons x Angstroem Tr[quadrupol] -14417.805469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005183 eV added-field ion interaction -15.122635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41160E+01 rms(broyden)= 0.41154E+01 rms(prec ) = 0.52706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 2.1377 0.6178 0.4605 0.4605 0.1229 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.52437016 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400345.56778354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75396375 PAW double counting = 62050.84569468 -60428.23538969 entropy T*S EENTRO = -0.01215093 eigenvalues EBANDS = -2080.02927966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13695454 eV energy without entropy = -384.12480361 energy(sigma->0) = -384.13290423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9973 total energy-change (2. order) : 0.9351841E+01 (-0.5498375E+00) number of electron 674.0000012 magnetization 55.5098382 augmentation part 200.6175095 magnetization 39.8206146 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.012891 electrons x Angstroem Tr[quadrupol] -14411.778199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.540100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26516E+01 rms(broyden)= 0.26515E+01 rms(prec ) = 0.33160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6566 2.0482 0.5323 0.5323 0.5467 0.5467 0.1227 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11208291 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400221.72301811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23004879 PAW double counting = 62680.14425256 -61064.67477667 entropy T*S EENTRO = -0.00310111 eigenvalues EBANDS = -2200.45422242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.78511336 eV energy without entropy = -374.78201225 energy(sigma->0) = -374.78407965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.1612969E+01 (-0.3207008E+00) number of electron 674.0000012 magnetization 54.6072185 augmentation part 201.0425399 magnetization 38.3200664 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.368222 electrons x Angstroem Tr[quadrupol] -14404.544872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003967 eV added-field ion interaction 18.722975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18776E+01 rms(broyden)= 0.18776E+01 rms(prec ) = 0.23302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6315 2.0639 0.6747 0.6747 0.1227 0.4260 0.4260 0.4026 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.37119592 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400048.56915300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52323287 PAW double counting = 62396.92370757 -60779.35073754 entropy T*S EENTRO = -0.00214409 eigenvalues EBANDS = -2392.65186671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.17214428 eV energy without entropy = -373.17000019 energy(sigma->0) = -373.17142959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) :-0.1687484E+01 (-0.1558161E+00) number of electron 674.0000012 magnetization 52.6030107 augmentation part 201.0725963 magnetization 37.2223804 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.487570 electrons x Angstroem Tr[quadrupol] -14400.017806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006955 eV added-field ion interaction 23.336760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E+01 rms(broyden)= 0.12644E+01 rms(prec ) = 0.13370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.1346 0.8828 0.8828 0.5676 0.4375 0.4375 0.1227 0.2834 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.98199256 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399955.78313982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.57096788 PAW double counting = 62415.40093758 -60798.00540709 entropy T*S EENTRO = -0.01310505 eigenvalues EBANDS = -2488.59549498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.85962822 eV energy without entropy = -374.84652318 energy(sigma->0) = -374.85525987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.6453669E+01 (-0.1406388E+00) number of electron 674.0000012 magnetization 50.5153364 augmentation part 201.0776754 magnetization 35.2755596 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.593230 electrons x Angstroem Tr[quadrupol] -14395.783980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010296 eV added-field ion interaction 40.783847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16479E+01 rms(broyden)= 0.16478E+01 rms(prec ) = 0.20023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 2.0487 0.9294 0.9294 0.6068 0.6068 0.4146 0.4146 0.1227 0.2528 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.42573944 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399874.69557756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.44233216 PAW double counting = 62613.08230009 -60997.03217226 entropy T*S EENTRO = -0.01563597 eigenvalues EBANDS = -2588.10390389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31329731 eV energy without entropy = -381.29766134 energy(sigma->0) = -381.30808532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) :-0.2302274E+01 (-0.1582583E+00) number of electron 674.0000012 magnetization 48.0538503 augmentation part 200.5606089 magnetization 32.6128506 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.603384 electrons x Angstroem Tr[quadrupol] -14397.046273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010651 eV added-field ion interaction 28.879987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11599E+01 rms(broyden)= 0.11599E+01 rms(prec ) = 0.13601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 1.6806 1.6806 0.9350 0.7297 0.7297 0.4308 0.4308 0.1227 0.3123 0.2981 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.52152355 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399941.93371169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.05558139 PAW double counting = 62578.32581027 -60959.63555298 entropy T*S EENTRO = -0.01397880 eigenvalues EBANDS = -2512.51886390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61557148 eV energy without entropy = -383.60159267 energy(sigma->0) = -383.61091188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.5406375E+01 (-0.1977142E+00) number of electron 674.0000012 magnetization 45.7101637 augmentation part 200.1647239 magnetization 30.7937514 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.506477 electrons x Angstroem Tr[quadrupol] -14398.545210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007505 eV added-field ion interaction 18.197168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87013E+00 rms(broyden)= 0.87009E+00 rms(prec ) = 0.91387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 1.9069 1.9069 0.9765 0.6825 0.6825 0.6976 0.3837 0.3837 0.1227 0.2734 0.2323 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.84185150 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400001.39244795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.16543109 PAW double counting = 62444.34797521 -60822.88325584 entropy T*S EENTRO = -0.00708852 eigenvalues EBANDS = -2446.67803274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02194655 eV energy without entropy = -389.01485803 energy(sigma->0) = -389.01958371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.2789916E+01 (-0.6991877E-01) number of electron 674.0000012 magnetization 43.7353368 augmentation part 200.2061749 magnetization 29.3928189 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.608840 electrons x Angstroem Tr[quadrupol] -14397.094781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010844 eV added-field ion interaction 16.425288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63141E+00 rms(broyden)= 0.63140E+00 rms(prec ) = 0.67168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7060 2.0115 2.0115 0.9913 0.6855 0.6855 0.7264 0.4210 0.4210 0.3870 0.1227 0.2608 0.2608 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.06663086 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399976.18157364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.16018270 PAW double counting = 62455.44292412 -60834.55562784 entropy T*S EENTRO = -0.00744600 eigenvalues EBANDS = -2470.32057387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.81186299 eV energy without entropy = -391.80441698 energy(sigma->0) = -391.80938099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.2899490E+01 (-0.6117221E-01) number of electron 674.0000012 magnetization 41.2779566 augmentation part 200.3352624 magnetization 27.7602336 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.759135 electrons x Angstroem Tr[quadrupol] -14395.826611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016859 eV added-field ion interaction 36.334753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69368E+00 rms(broyden)= 0.69367E+00 rms(prec ) = 0.76950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.1860 2.1860 0.8825 0.8825 0.7333 0.7333 0.6369 0.4087 0.4087 0.1227 0.2691 0.2691 0.1942 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.97008090 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399928.39602784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05627516 PAW double counting = 62432.81818737 -60812.52020214 entropy T*S EENTRO = -0.00914435 eigenvalues EBANDS = -2538.21414248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.71135268 eV energy without entropy = -394.70220834 energy(sigma->0) = -394.70830457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.2793841E+01 (-0.7779841E-01) number of electron 674.0000012 magnetization 38.8373911 augmentation part 200.4563751 magnetization 26.3887934 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.906796 electrons x Angstroem Tr[quadrupol] -14394.350288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024056 eV added-field ion interaction 46.107857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66525E+00 rms(broyden)= 0.66524E+00 rms(prec ) = 0.72772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.2698 2.2698 1.0608 1.0608 0.7216 0.7216 0.5695 0.4049 0.4049 0.3953 0.1227 0.2673 0.2532 0.2110 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.73598860 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399883.98747146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.18596763 PAW double counting = 62341.79134484 -60721.30501587 entropy T*S EENTRO = -0.01583418 eigenvalues EBANDS = -2593.49379395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.50519370 eV energy without entropy = -397.48935952 energy(sigma->0) = -397.49991564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.2390842E+01 (-0.6311648E-01) number of electron 674.0000012 magnetization 36.1609804 augmentation part 200.4653040 magnetization 24.6822340 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.003122 electrons x Angstroem Tr[quadrupol] -14393.723284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029438 eV added-field ion interaction 53.998661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62340E+00 rms(broyden)= 0.62339E+00 rms(prec ) = 0.67196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7617 2.3411 2.3411 1.3300 1.3300 0.6892 0.6892 0.6382 0.6382 0.4003 0.4003 0.1227 0.3515 0.2625 0.2579 0.1935 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.62141006 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399861.98212678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62223054 PAW double counting = 62257.23510017 -60636.27497393 entropy T*S EENTRO = -0.01708320 eigenvalues EBANDS = -2624.68421330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.89603575 eV energy without entropy = -399.87895255 energy(sigma->0) = -399.89034135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.2492761E+01 (-0.5811601E-01) number of electron 674.0000012 magnetization 31.2038648 augmentation part 200.3872986 magnetization 20.6633169 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.030769 electrons x Angstroem Tr[quadrupol] -14393.047579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031083 eV added-field ion interaction 49.336098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64770E+00 rms(broyden)= 0.64770E+00 rms(prec ) = 0.72240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8476 3.6785 2.3226 1.5030 1.5030 0.7009 0.7009 0.6590 0.6590 0.5489 0.4010 0.4010 0.1227 0.2973 0.2635 0.2525 0.1928 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.95720247 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399855.40781982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.84415079 PAW double counting = 62216.30319443 -60595.13825989 entropy T*S EENTRO = -0.01552722 eigenvalues EBANDS = -2627.51535839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.38879693 eV energy without entropy = -402.37326972 energy(sigma->0) = -402.38362119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12791 total energy-change (2. order) :-0.3878067E+01 (-0.1518494E+00) number of electron 674.0000012 magnetization 25.7935555 augmentation part 200.2228892 magnetization 17.3630959 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.984220 electrons x Angstroem Tr[quadrupol] -14393.191724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028339 eV added-field ion interaction 44.171569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71005E+00 rms(broyden)= 0.71004E+00 rms(prec ) = 0.79980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 4.9446 2.4367 1.5350 1.5350 0.7132 0.7132 0.6709 0.6709 0.6450 0.3964 0.3964 0.1227 0.3227 0.2573 0.2573 0.2282 0.1933 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.79541696 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399858.50109578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.05891261 PAW double counting = 62123.60599534 -60501.96667127 entropy T*S EENTRO = -0.02731825 eigenvalues EBANDS = -2620.81572399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26686369 eV energy without entropy = -406.23954544 energy(sigma->0) = -406.25775761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12825 total energy-change (2. order) :-0.3105773E+01 (-0.1370830E+00) number of electron 674.0000012 magnetization 23.9440583 augmentation part 200.1206319 magnetization 17.9184042 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.920982 electrons x Angstroem Tr[quadrupol] -14396.065841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024815 eV added-field ion interaction 77.055704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60016E+00 rms(broyden)= 0.60014E+00 rms(prec ) = 0.62690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8639 5.0383 2.4503 1.5428 1.5428 0.7142 0.7142 0.6755 0.6755 0.6369 0.3962 0.3962 0.1227 0.3223 0.2568 0.2568 0.2239 0.1940 0.1940 0.0597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.68307735 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399868.64893707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62557114 PAW double counting = 61988.52459812 -60366.18782843 entropy T*S EENTRO = -0.02988564 eigenvalues EBANDS = -2644.92285319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37263704 eV energy without entropy = -409.34275139 energy(sigma->0) = -409.36267516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11011 total energy-change (2. order) :-0.1401968E+01 (-0.1708945E-01) number of electron 674.0000012 magnetization 24.5571285 augmentation part 200.0774034 magnetization 19.4274511 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.848254 electrons x Angstroem Tr[quadrupol] -14395.322444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021050 eV added-field ion interaction 48.192898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55831E+00 rms(broyden)= 0.55831E+00 rms(prec ) = 0.57293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 5.0189 2.4252 1.5193 1.5193 0.7136 0.7136 0.6739 0.6739 0.6664 0.4070 0.3961 0.3961 0.1227 0.3358 0.2597 0.2597 0.2534 0.1958 0.1938 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.82403555 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399875.49445522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40940457 PAW double counting = 61947.88358459 -60325.33264467 entropy T*S EENTRO = -0.02580029 eigenvalues EBANDS = -2609.62235010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77460487 eV energy without entropy = -410.74880458 energy(sigma->0) = -410.76600477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) : 0.2180080E+00 (-0.2065658E-02) number of electron 674.0000012 magnetization 25.7302058 augmentation part 200.0909467 magnetization 20.2682433 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.861418 electrons x Angstroem Tr[quadrupol] -14394.612884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021709 eV added-field ion interaction 38.660215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55919E+00 rms(broyden)= 0.55919E+00 rms(prec ) = 0.57578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 4.9369 2.4018 1.4933 1.4933 1.1893 0.7152 0.7152 0.6801 0.6801 0.6649 0.3944 0.3944 0.1227 0.3302 0.3302 0.2971 0.2588 0.2518 0.2024 0.1927 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.29069397 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399872.57591608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57595407 PAW double counting = 61956.52085964 -60334.01222766 entropy T*S EENTRO = -0.02831607 eigenvalues EBANDS = -2602.91126548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55659691 eV energy without entropy = -410.52828084 energy(sigma->0) = -410.54715822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) : 0.5012765E+00 (-0.3229474E-02) number of electron 674.0000012 magnetization 28.7729636 augmentation part 200.1143504 magnetization 22.6276636 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.932324 electrons x Angstroem Tr[quadrupol] -14395.934968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025429 eV added-field ion interaction 75.222888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52162E+00 rms(broyden)= 0.52162E+00 rms(prec ) = 0.52849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 4.7046 2.5912 2.3369 1.4717 1.4717 0.7168 0.7168 0.7094 0.7094 0.5559 0.5052 0.5052 0.4017 0.4017 0.1227 0.3248 0.2606 0.2606 0.2464 0.2007 0.1928 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.84964615 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399868.04539618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01990666 PAW double counting = 61965.20885803 -60342.70001620 entropy T*S EENTRO = -0.03295503 eigenvalues EBANDS = -2643.93898455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05532043 eV energy without entropy = -410.02236540 energy(sigma->0) = -410.04433542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12300 total energy-change (2. order) : 0.6868460E+00 (-0.1257379E-01) number of electron 674.0000012 magnetization 33.4251602 augmentation part 200.1352847 magnetization 25.5707197 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.975281 electrons x Angstroem Tr[quadrupol] -14393.976840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027827 eV added-field ion interaction 55.409837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52821E+00 rms(broyden)= 0.52820E+00 rms(prec ) = 0.55014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 4.9627 4.9889 2.3830 1.4415 1.4415 0.8470 0.8470 0.7126 0.7126 0.6217 0.6217 0.6176 0.3965 0.3965 0.1227 0.3466 0.3030 0.2686 0.2500 0.2500 0.2010 0.1928 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.03419803 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399859.43541667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69551540 PAW double counting = 62011.43763613 -60389.13798708 entropy T*S EENTRO = -0.02817689 eigenvalues EBANDS = -2632.51786404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36847443 eV energy without entropy = -409.34029754 energy(sigma->0) = -409.35908213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14303 total energy-change (2. order) : 0.3616052E+00 (-0.2400418E-01) number of electron 674.0000012 magnetization 37.5283888 augmentation part 200.1477965 magnetization 27.6294607 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.036269 electrons x Angstroem Tr[quadrupol] -14392.393852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031416 eV added-field ion interaction 46.507517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63254E+00 rms(broyden)= 0.63253E+00 rms(prec ) = 0.65552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 6.0976 4.9550 2.4380 1.4413 1.4413 0.8800 0.8800 0.7094 0.7094 0.6268 0.6268 0.6210 0.3961 0.3961 0.1227 0.3517 0.3143 0.2691 0.2504 0.2504 0.2012 0.1927 0.1755 0.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.12828881 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399847.93308861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63154412 PAW double counting = 62036.01368029 -60413.73461149 entropy T*S EENTRO = -0.00532923 eigenvalues EBANDS = -2635.69097384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00686925 eV energy without entropy = -409.00154002 energy(sigma->0) = -409.00509284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13309 total energy-change (2. order) : 0.4121378E+00 (-0.1412546E-01) number of electron 674.0000012 magnetization 27.1221923 augmentation part 200.1408514 magnetization 16.6910253 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.118321 electrons x Angstroem Tr[quadrupol] -14390.881908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036588 eV added-field ion interaction 43.516663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78515E+00 rms(broyden)= 0.78514E+00 rms(prec ) = 0.79146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 6.5233 2.2871 1.7837 1.7837 1.4247 1.4247 0.9462 0.9462 0.7115 0.7115 0.6936 0.5929 0.5929 0.3962 0.3962 0.3662 0.1227 0.3128 0.2670 0.2508 0.2508 0.1928 0.1998 0.2031 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.13226301 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399832.44713731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.46517926 PAW double counting = 62041.62596721 -60419.27104494 entropy T*S EENTRO = 0.00317413 eigenvalues EBANDS = -2648.68675349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.59473143 eV energy without entropy = -408.59790557 energy(sigma->0) = -408.59578948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15144 total energy-change (2. order) :-0.3443942E+01 (-0.7182217E-01) number of electron 674.0000012 magnetization 20.8125171 augmentation part 200.0666086 magnetization 13.0634798 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.802668 electrons x Angstroem Tr[quadrupol] -14394.679628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018848 eV added-field ion interaction 28.838954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50275E+00 rms(broyden)= 0.50273E+00 rms(prec ) = 0.51238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 9.1634 2.0383 2.0383 2.2621 1.4462 1.4462 1.0942 1.0942 0.7096 0.7096 0.6315 0.6315 0.6346 0.5084 0.3970 0.3970 0.1227 0.3440 0.3009 0.2607 0.2607 0.2472 0.1754 0.1928 0.2008 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.47229330 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399886.56026333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71549917 PAW double counting = 61971.66953408 -60349.06619841 entropy T*S EENTRO = -0.02382829 eigenvalues EBANDS = -2579.82933070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03867349 eV energy without entropy = -412.01484520 energy(sigma->0) = -412.03073073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15085 total energy-change (2. order) :-0.1545233E+01 (-0.5779294E-01) number of electron 674.0000012 magnetization 14.3629939 augmentation part 200.0037201 magnetization 9.3413102 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.612668 electrons x Angstroem Tr[quadrupol] -14398.843912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010981 eV added-field ion interaction 43.948158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63462E+00 rms(broyden)= 0.63461E+00 rms(prec ) = 0.70039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 11.5031 2.1693 2.1693 2.2008 1.5178 1.5178 1.1614 1.1614 0.7106 0.7106 0.6866 0.6866 0.5529 0.5529 0.3970 0.3970 0.1227 0.3346 0.3346 0.2815 0.2688 0.2510 0.2510 0.1754 0.2009 0.1927 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.58936473 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399927.34268997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40110230 PAW double counting = 61917.66243330 -60294.87468303 entropy T*S EENTRO = -0.02601157 eigenvalues EBANDS = -2554.57704280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58390634 eV energy without entropy = -413.55789477 energy(sigma->0) = -413.57523582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14300 total energy-change (2. order) :-0.7227379E+00 (-0.3241384E-01) number of electron 674.0000012 magnetization 8.3013486 augmentation part 199.9465114 magnetization 5.7414631 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.267292 electrons x Angstroem Tr[quadrupol] -14401.095747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction 10.400989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57633E+00 rms(broyden)= 0.57632E+00 rms(prec ) = 0.60395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 14.7965 2.0104 2.0104 2.1579 1.6863 1.6863 1.1633 1.1633 0.7118 0.7118 0.7257 0.7257 0.5157 0.5157 0.4702 0.3960 0.3960 0.1227 0.3679 0.3027 0.2712 0.2566 0.2566 0.2424 0.2008 0.1754 0.1926 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.05108693 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399968.20638795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55024617 PAW double counting = 61904.41243124 -60281.84455774 entropy T*S EENTRO = -0.00540006 eigenvalues EBANDS = -2479.84768353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30664424 eV energy without entropy = -414.30124418 energy(sigma->0) = -414.30484422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13453 total energy-change (2. order) :-0.9434873E+00 (-0.2014257E-01) number of electron 674.0000012 magnetization 4.8514991 augmentation part 199.9368214 magnetization 3.4570912 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.018446 electrons x Angstroem Tr[quadrupol] -14403.703505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.442590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39604E+00 rms(broyden)= 0.39603E+00 rms(prec ) = 0.41982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 16.3544 2.1325 1.8627 1.8627 1.8219 1.8219 1.1563 1.1563 0.7125 0.7125 0.7512 0.7512 0.5259 0.5259 0.3950 0.3950 0.3986 0.3986 0.1227 0.3245 0.3040 0.2612 0.2612 0.2441 0.2010 0.1927 0.1972 0.1764 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09476718 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400001.19679623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54455711 PAW double counting = 61882.94977005 -60260.55301674 entropy T*S EENTRO = 0.01362579 eigenvalues EBANDS = -2436.68665936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25013151 eV energy without entropy = -415.26375730 energy(sigma->0) = -415.25467344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.3260025E+00 (-0.5776204E-02) number of electron 674.0000012 magnetization 4.7658482 augmentation part 199.9479807 magnetization 3.9162469 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053796 electrons x Angstroem Tr[quadrupol] -14405.381435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -3.056401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32828E+00 rms(broyden)= 0.32828E+00 rms(prec ) = 0.37387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 16.2455 1.8956 1.8956 2.0981 1.8052 1.8052 1.1547 1.1547 0.7130 0.7130 0.7452 0.7452 0.5501 0.5501 0.3981 0.3981 0.3943 0.3943 0.1227 0.3407 0.3150 0.2697 0.2697 0.2485 0.2485 0.1756 0.2007 0.1928 0.1928 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59570172 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400018.69164889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16286322 PAW double counting = 61875.00629218 -60252.77637294 entropy T*S EENTRO = 0.00925320 eigenvalues EBANDS = -2415.46584321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57613403 eV energy without entropy = -415.58538723 energy(sigma->0) = -415.57921843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.1050257E+00 (-0.7862328E-03) number of electron 674.0000012 magnetization 5.6424829 augmentation part 199.9657510 magnetization 4.8317342 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.040792 electrons x Angstroem Tr[quadrupol] -14405.298473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.926098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31256E+00 rms(broyden)= 0.31256E+00 rms(prec ) = 0.36206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 16.5077 2.0969 2.0969 1.9442 1.9442 1.6249 1.1570 1.1570 0.9840 0.9840 0.7099 0.7099 0.6820 0.6820 0.5561 0.5561 0.3965 0.3965 0.4147 0.3751 0.1227 0.3073 0.2722 0.2594 0.2594 0.2463 0.2008 0.1927 0.1941 0.1754 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72604131 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -400015.69586908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01610666 PAW double counting = 61889.02391872 -60266.99847607 entropy T*S EENTRO = 0.00828006 eigenvalues EBANDS = -2418.34478199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68115969 eV energy without entropy = -415.68943975 energy(sigma->0) = -415.68391971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.3441785E+00 (-0.3134587E-02) number of electron 674.0000012 magnetization 3.5975783 augmentation part 200.0143417 magnetization 2.6636921 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.049829 electrons x Angstroem Tr[quadrupol] -14404.830614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -4.020349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24436E+00 rms(broyden)= 0.24436E+00 rms(prec ) = 0.26226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 19.6355 2.3091 2.3091 1.8560 1.8560 1.4741 1.4741 1.4397 0.8902 0.8902 0.7104 0.7104 0.7156 0.7156 0.6067 0.5379 0.5379 0.3964 0.3964 0.1227 0.3550 0.3205 0.3032 0.2612 0.2612 0.2472 0.2472 0.2008 0.1927 0.1938 0.1754 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63176631 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399998.99982792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47143579 PAW double counting = 61943.20025026 -60321.86604309 entropy T*S EENTRO = 0.00665809 eigenvalues EBANDS = -2433.05319835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02533821 eV energy without entropy = -416.03199630 energy(sigma->0) = -416.02755757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.2644221E+00 (-0.2787293E-02) number of electron 674.0000012 magnetization 2.7552388 augmentation part 200.0525534 magnetization 2.2113904 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.115257 electrons x Angstroem Tr[quadrupol] -14405.453017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -9.299329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17785E+00 rms(broyden)= 0.17785E+00 rms(prec ) = 0.19520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 20.9718 2.3905 2.3905 1.7764 1.7764 1.5249 1.5249 1.5304 0.9389 0.9389 0.7114 0.7114 0.7426 0.7426 0.5957 0.5496 0.5496 0.3967 0.3967 0.4552 0.1227 0.3517 0.3214 0.2914 0.2636 0.2536 0.2536 0.2414 0.2008 0.1927 0.1938 0.1754 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.35246969 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399997.56637442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00039311 PAW double counting = 61946.31764116 -60325.32327558 entropy T*S EENTRO = 0.00559744 eigenvalues EBANDS = -2428.65983245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28976036 eV energy without entropy = -416.29535780 energy(sigma->0) = -416.29162617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.1273256E+00 (-0.7874580E-03) number of electron 674.0000012 magnetization 2.4209507 augmentation part 200.0625570 magnetization 2.0283407 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.124669 electrons x Angstroem Tr[quadrupol] -14405.590909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -9.686724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15731E+00 rms(broyden)= 0.15731E+00 rms(prec ) = 0.17888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 21.3974 2.4675 2.4675 1.7573 1.7573 1.5489 1.5489 1.5834 0.9907 0.9907 0.7119 0.7119 0.7388 0.7388 0.5646 0.5646 0.5880 0.4931 0.3968 0.3968 0.1227 0.3431 0.3431 0.2969 0.2706 0.2582 0.2582 0.2444 0.2270 0.2008 0.1927 0.1937 0.1754 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96500923 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399994.42545964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80335796 PAW double counting = 61942.41467229 -60321.46299035 entropy T*S EENTRO = 0.00485310 eigenvalues EBANDS = -2431.30014928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41708599 eV energy without entropy = -416.42193909 energy(sigma->0) = -416.41870369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.8292455E-01 (-0.4175635E-03) number of electron 674.0000012 magnetization 2.1598693 augmentation part 200.0712975 magnetization 1.8286998 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.117424 electrons x Angstroem Tr[quadrupol] -14405.479137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -9.123835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14397E+00 rms(broyden)= 0.14397E+00 rms(prec ) = 0.16690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 21.6136 2.5242 2.5242 1.7478 1.7478 1.6423 1.5721 1.5721 1.0252 1.0252 0.7123 0.7123 0.7390 0.7390 0.5828 0.5828 0.5872 0.4762 0.4762 0.3965 0.3965 0.3613 0.1227 0.3119 0.2969 0.2606 0.2606 0.2470 0.2442 0.2008 0.1927 0.1938 0.1754 0.1694 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52794909 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399987.69126438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66274386 PAW double counting = 61944.67666546 -60323.78272358 entropy T*S EENTRO = 0.00404153 eigenvalues EBANDS = -2438.48104321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50001054 eV energy without entropy = -416.50405207 energy(sigma->0) = -416.50135772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.8737989E-01 (-0.3739534E-03) number of electron 674.0000012 magnetization 1.6044806 augmentation part 200.0805312 magnetization 1.3244695 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.106554 electrons x Angstroem Tr[quadrupol] -14405.240052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -7.961258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12596E+00 rms(broyden)= 0.12596E+00 rms(prec ) = 0.14729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 22.1170 2.6352 2.6352 1.7493 1.7493 1.8712 1.5723 1.5723 1.0798 1.0798 0.7113 0.7113 0.7547 0.7547 0.7532 0.7532 0.5897 0.5618 0.5618 0.3965 0.3965 0.1227 0.3467 0.3467 0.3067 0.2832 0.2603 0.2603 0.2487 0.2408 0.2008 0.1927 0.1938 0.1754 0.1691 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.69059773 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399977.57185898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51040999 PAW double counting = 61946.95788560 -60326.11403526 entropy T*S EENTRO = 0.00370883 eigenvalues EBANDS = -2449.64771903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58739044 eV energy without entropy = -416.59109927 energy(sigma->0) = -416.58862671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) :-0.1664669E+00 (-0.8602908E-03) number of electron 674.0000012 magnetization 1.3590681 augmentation part 200.1106638 magnetization 1.1893281 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.071683 electrons x Angstroem Tr[quadrupol] -14404.560455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -4.928090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10103E+00 rms(broyden)= 0.10103E+00 rms(prec ) = 0.11666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 22.3878 2.8012 2.8012 2.0726 1.7575 1.7575 1.5812 1.5812 1.1183 1.1183 0.8735 0.8735 0.7109 0.7109 0.7092 0.7092 0.5745 0.5745 0.5690 0.3966 0.3966 0.4406 0.1227 0.3485 0.3331 0.3017 0.2780 0.2601 0.2601 0.2482 0.2404 0.2008 0.1927 0.1938 0.1754 0.1690 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72394770 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399953.06895050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21604364 PAW double counting = 61947.02505074 -60326.26590362 entropy T*S EENTRO = 0.00292122 eigenvalues EBANDS = -2476.97058724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75385737 eV energy without entropy = -416.75677859 energy(sigma->0) = -416.75483111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.1518394E+00 (-0.6848312E-03) number of electron 674.0000012 magnetization 1.2348447 augmentation part 200.1385957 magnetization 1.1068148 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.012991 electrons x Angstroem Tr[quadrupol] -14403.632318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.776851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76294E-01 rms(broyden)= 0.76292E-01 rms(prec ) = 0.87174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 22.5458 3.1592 3.1592 1.7671 1.7671 2.0416 1.6151 1.6151 1.2164 1.2164 0.9376 0.9376 0.7113 0.7113 0.6946 0.6946 0.6197 0.6197 0.5814 0.5814 0.3966 0.3966 0.1227 0.3606 0.3606 0.3108 0.2963 0.2725 0.2601 0.2601 0.2482 0.2403 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87533188 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399926.46470389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95942712 PAW double counting = 61950.93161937 -60330.24674180 entropy T*S EENTRO = 0.00263328 eigenvalues EBANDS = -2507.54688343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90569680 eV energy without entropy = -416.90833008 energy(sigma->0) = -416.90657456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12409 total energy-change (2. order) :-0.1577107E+00 (-0.1100256E-02) number of electron 674.0000012 magnetization 1.2114252 augmentation part 200.1610535 magnetization 1.0792860 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.104408 electrons x Angstroem Tr[quadrupol] -14402.004468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 5.308857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58539E-01 rms(broyden)= 0.58536E-01 rms(prec ) = 0.70347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 22.6369 3.3634 3.3634 1.7704 1.7704 1.8029 1.8029 1.4887 1.3825 1.3825 0.9505 0.9505 0.7114 0.7114 0.7107 0.7107 0.6675 0.6675 0.5809 0.5809 0.5147 0.3966 0.3966 0.1227 0.3507 0.3507 0.3132 0.2970 0.2708 0.2601 0.2601 0.2483 0.2400 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96072560 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399888.08434074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69959146 PAW double counting = 61961.27753993 -60340.64807761 entropy T*S EENTRO = 0.00242680 eigenvalues EBANDS = -2551.85489362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06340749 eV energy without entropy = -417.06583429 energy(sigma->0) = -417.06421642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.9118582E-01 (-0.6000914E-03) number of electron 674.0000012 magnetization 0.9531859 augmentation part 200.1775787 magnetization 0.7923799 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.187327 electrons x Angstroem Tr[quadrupol] -14400.665938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction 7.848272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46362E-01 rms(broyden)= 0.46359E-01 rms(prec ) = 0.52094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 22.8234 4.2932 2.8759 2.2876 2.2876 1.7726 1.7726 1.4022 1.4022 1.1681 0.9045 0.9045 0.7113 0.7113 0.8506 0.8506 0.7182 0.7182 0.5933 0.5933 0.5586 0.3966 0.3966 0.1227 0.3638 0.3638 0.3238 0.3047 0.2852 0.2638 0.2638 0.2585 0.2483 0.2402 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49943254 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399860.52390531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54991272 PAW double counting = 61967.23727966 -60346.64563427 entropy T*S EENTRO = 0.00219549 eigenvalues EBANDS = -2581.85749483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15459330 eV energy without entropy = -417.15678880 energy(sigma->0) = -417.15532514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12323 total energy-change (2. order) :-0.5380783E-01 (-0.9914152E-03) number of electron 674.0000012 magnetization 0.5522346 augmentation part 200.1950328 magnetization 0.3898881 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.280170 electrons x Angstroem Tr[quadrupol] -14398.783894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002296 eV added-field ion interaction 7.558434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47579E-01 rms(broyden)= 0.47576E-01 rms(prec ) = 0.51268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 23.1296 5.8640 2.7939 2.7939 2.0923 1.7724 1.7724 1.4406 1.4406 1.0533 0.9974 0.9974 0.9174 0.9174 0.7113 0.7113 0.7118 0.7118 0.6090 0.6090 0.5132 0.5132 0.3966 0.3966 0.1227 0.3585 0.3585 0.3125 0.2990 0.2779 0.2644 0.2564 0.2564 0.2476 0.2400 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20832507 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399825.63266670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43553567 PAW double counting = 61971.11803872 -60350.55640546 entropy T*S EENTRO = 0.00210275 eigenvalues EBANDS = -2616.36695188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20840114 eV energy without entropy = -417.21050388 energy(sigma->0) = -417.20910205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11757 total energy-change (2. order) :-0.2242883E-01 (-0.6219908E-03) number of electron 674.0000012 magnetization 0.3913021 augmentation part 200.2018737 magnetization 0.2792712 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.333188 electrons x Angstroem Tr[quadrupol] -14397.535899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003248 eV added-field ion interaction 7.000543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48467E-01 rms(broyden)= 0.48466E-01 rms(prec ) = 0.55011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.3019 7.0820 2.8492 2.8492 2.1047 1.7725 1.7725 1.4771 1.4771 1.0954 1.0954 0.9165 0.9165 0.9578 0.7113 0.7113 0.7236 0.7236 0.6282 0.6282 0.5470 0.5470 0.3966 0.3966 0.4314 0.1227 0.3483 0.3483 0.3136 0.2961 0.2727 0.2601 0.2601 0.2474 0.2474 0.2402 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.64948330 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399802.04134238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37451497 PAW double counting = 61972.51872177 -60351.95755344 entropy T*S EENTRO = 0.00208386 eigenvalues EBANDS = -2639.36035874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23082997 eV energy without entropy = -417.23291383 energy(sigma->0) = -417.23152459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.5857583E-01 (-0.1973293E-03) number of electron 674.0000012 magnetization 0.1440767 augmentation part 200.2013816 magnetization 0.0677862 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.335008 electrons x Angstroem Tr[quadrupol] -14397.854475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003283 eV added-field ion interaction 21.032320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39547E-01 rms(broyden)= 0.39546E-01 rms(prec ) = 0.45381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 23.4394 7.8763 2.6935 2.6550 2.6550 1.7719 1.7719 1.5172 1.5172 1.2281 1.2281 0.9510 0.9510 0.7113 0.7113 0.8152 0.8152 0.7225 0.7225 0.5980 0.5980 0.5871 0.5871 0.3966 0.3966 0.1227 0.3629 0.3629 0.3324 0.3123 0.2962 0.2706 0.2615 0.2590 0.2486 0.2400 0.2426 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.68122382 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399795.66018112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30531004 PAW double counting = 61975.77413847 -60355.23380665 entropy T*S EENTRO = 0.00190911 eigenvalues EBANDS = -2659.74162016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28940579 eV energy without entropy = -417.29131490 energy(sigma->0) = -417.29004216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.6306204E-01 (-0.2775203E-03) number of electron 674.0000012 magnetization -0.0486412 augmentation part 200.1944842 magnetization -0.0561001 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.307556 electrons x Angstroem Tr[quadrupol] -14398.257520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002767 eV added-field ion interaction 25.732271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26252E-01 rms(broyden)= 0.26251E-01 rms(prec ) = 0.29218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 23.6528 8.7828 2.7392 2.7392 2.5168 1.7714 1.7714 1.5616 1.5616 1.2454 1.2454 1.0762 1.0762 0.8756 0.8756 0.7113 0.7113 0.7168 0.7168 0.6135 0.6135 0.6089 0.5373 0.5373 0.3966 0.3966 0.1227 0.3589 0.3589 0.3255 0.3095 0.2939 0.2704 0.2601 0.2601 0.2484 0.2399 0.2423 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.38169108 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399798.47249522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24148647 PAW double counting = 61981.01683844 -60360.52710320 entropy T*S EENTRO = 0.00176578 eigenvalues EBANDS = -2661.57827188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35246783 eV energy without entropy = -417.35423362 energy(sigma->0) = -417.35305643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.3967294E-01 (-0.1698101E-03) number of electron 674.0000012 magnetization -0.0977016 augmentation part 200.1908348 magnetization -0.0616577 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.295260 electrons x Angstroem Tr[quadrupol] -14398.335317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002550 eV added-field ion interaction 27.346269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24160E-01 rms(broyden)= 0.24159E-01 rms(prec ) = 0.26663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 23.6925 8.0619 2.8112 1.7233 1.7233 1.8767 1.8767 1.7635 1.3285 1.3285 0.8937 0.8937 0.8150 0.8150 0.8634 0.8634 0.6521 0.6034 0.6034 0.5812 0.1252 0.3895 0.3895 0.3805 0.3489 0.3123 0.3045 0.3045 0.1660 0.1706 0.1750 0.2016 0.1953 0.1943 0.2799 0.2705 0.2569 0.2491 0.2404 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99590641 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399798.29390768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19942540 PAW double counting = 61981.33348994 -60360.84873211 entropy T*S EENTRO = 0.00172541 eigenvalues EBANDS = -2663.36366884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39214077 eV energy without entropy = -417.39386618 energy(sigma->0) = -417.39271591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.2499747E-01 (-0.2872840E-03) number of electron 674.0000012 magnetization -0.0203204 augmentation part 200.1766425 magnetization 0.0343366 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.269270 electrons x Angstroem Tr[quadrupol] -14398.220940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002121 eV added-field ion interaction 16.101785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23684E-01 rms(broyden)= 0.23682E-01 rms(prec ) = 0.31533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 23.4990 8.5617 2.8610 1.7313 1.7313 2.0987 2.0987 1.7878 1.3701 1.3701 0.8367 0.8367 0.8915 0.8915 0.9018 0.9018 0.6583 0.6260 0.6260 0.5868 0.4152 0.4152 0.1363 0.3649 0.3649 0.3460 0.1660 0.1708 0.1757 0.2018 0.1943 0.1961 0.3064 0.3064 0.3023 0.2793 0.2705 0.2563 0.2497 0.2422 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.75185154 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399809.96338091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22305363 PAW double counting = 61972.23917394 -60351.65455883 entropy T*S EENTRO = 0.00196914 eigenvalues EBANDS = -2640.59886744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41713824 eV energy without entropy = -417.41910738 energy(sigma->0) = -417.41779462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.2805321E-01 (-0.8300784E-04) number of electron 674.0000012 magnetization 0.0622745 augmentation part 200.1720960 magnetization 0.0946881 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.256104 electrons x Angstroem Tr[quadrupol] -14397.990227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001919 eV added-field ion interaction 11.493893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10236E-01 rms(broyden)= 0.10234E-01 rms(prec ) = 0.10953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 23.3167 9.4030 2.8430 2.2771 2.2771 1.7257 1.7257 2.1277 1.3416 1.3416 1.0428 1.0428 0.8749 0.8749 0.7594 0.7594 0.6884 0.6325 0.6325 0.5930 0.4677 0.4677 0.1307 0.3875 0.3652 0.3652 0.1660 0.1705 0.1761 0.2015 0.1946 0.1946 0.3088 0.3088 0.3079 0.2966 0.2710 0.2710 0.2561 0.2499 0.2403 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14416183 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399810.82804873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20445782 PAW double counting = 61970.77976586 -60350.17737505 entropy T*S EENTRO = 0.00194281 eigenvalues EBANDS = -2635.15371668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44519145 eV energy without entropy = -417.44713426 energy(sigma->0) = -417.44583905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.3584959E-01 (-0.9446735E-04) number of electron 674.0000012 magnetization 0.0528825 augmentation part 200.1678519 magnetization 0.0607778 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.239419 electrons x Angstroem Tr[quadrupol] -14398.310930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction 17.174077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16315E-01 rms(broyden)= 0.16313E-01 rms(prec ) = 0.22751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 23.3810 10.0956 2.8268 2.3630 2.3630 1.7426 1.7426 2.1403 1.3027 1.3027 1.0812 1.0812 0.8923 0.8923 0.7349 0.7349 0.6488 0.6488 0.6760 0.6550 0.4839 0.4839 0.1339 0.4005 0.3774 0.3774 0.3394 0.3220 0.3086 0.3086 0.1660 0.1708 0.1756 0.2015 0.1951 0.1946 0.2890 0.2596 0.2596 0.2494 0.2402 0.2421 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82458774 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399812.59283030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17866192 PAW double counting = 61969.02997288 -60348.41153497 entropy T*S EENTRO = 0.00182670 eigenvalues EBANDS = -2639.09534571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48104104 eV energy without entropy = -417.48286775 energy(sigma->0) = -417.48164994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.2449666E-01 (-0.2224791E-04) number of electron 674.0000012 magnetization -0.0053549 augmentation part 200.1677114 magnetization 0.0014487 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.232658 electrons x Angstroem Tr[quadrupol] -14398.491088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction 20.159963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12792E-01 rms(broyden)= 0.12792E-01 rms(prec ) = 0.18026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 23.5395 10.7352 2.8475 2.4628 2.4628 1.7388 1.7388 1.9289 1.3665 1.3665 1.1109 1.1109 0.8770 0.8770 0.8072 0.8072 0.7409 0.7409 0.6492 0.6492 0.5509 0.5509 0.4585 0.4085 0.1374 0.3634 0.3634 0.3450 0.3107 0.3022 0.3022 0.1660 0.1705 0.1751 0.2016 0.1961 0.1943 0.2741 0.2700 0.2614 0.2499 0.2512 0.2398 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.81056703 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399813.06105167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15381778 PAW double counting = 61968.10130160 -60347.47984534 entropy T*S EENTRO = 0.00184989 eigenvalues EBANDS = -2641.61579768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50553771 eV energy without entropy = -417.50738759 energy(sigma->0) = -417.50615434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) :-0.2145688E-01 (-0.1857479E-04) number of electron 674.0000012 magnetization 0.0565242 augmentation part 200.1690935 magnetization 0.0706386 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.226938 electrons x Angstroem Tr[quadrupol] -14398.577764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction 21.018525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79005E-02 rms(broyden)= 0.79003E-02 rms(prec ) = 0.10882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 18.6674 8.7145 2.5532 2.3122 2.3122 1.6743 1.6743 1.4044 1.1923 1.1923 1.0131 1.0131 0.8090 0.8090 0.9150 0.6812 0.6812 0.6221 0.6221 0.4818 0.0923 0.3997 0.3997 0.3775 0.3583 0.1660 0.1690 0.1765 0.1943 0.1997 0.2160 0.3259 0.3098 0.2960 0.3043 0.2703 0.2520 0.2471 0.2404 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66920603 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399813.40759754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13010261 PAW double counting = 61966.86228469 -60346.24053158 entropy T*S EENTRO = 0.00192260 eigenvalues EBANDS = -2642.12600209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52699459 eV energy without entropy = -417.52891719 energy(sigma->0) = -417.52763545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.3482497E-02 (-0.9258256E-05) number of electron 674.0000012 magnetization 0.0427449 augmentation part 200.1708047 magnetization 0.0368816 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.225924 electrons x Angstroem Tr[quadrupol] -14398.561785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001493 eV added-field ion interaction 20.924610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97869E-02 rms(broyden)= 0.97867E-02 rms(prec ) = 0.13733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 18.5116 9.2407 2.5687 2.4252 2.4252 1.6526 1.6526 1.7413 1.1200 1.1200 1.1610 1.1610 0.7995 0.7995 0.9061 0.7855 0.6327 0.6327 0.5796 0.5796 0.0926 0.4605 0.4311 0.3735 0.3735 0.3564 0.1660 0.1689 0.1766 0.1945 0.1996 0.2140 0.3218 0.3110 0.2959 0.2897 0.2703 0.2524 0.2444 0.2404 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.57530447 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399813.40450468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13096705 PAW double counting = 61966.00519794 -60345.38017582 entropy T*S EENTRO = 0.00203377 eigenvalues EBANDS = -2642.04292049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53047708 eV energy without entropy = -417.53251085 energy(sigma->0) = -417.53115500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9379 total energy-change (2. order) :-0.9630933E-02 (-0.1018805E-04) number of electron 674.0000012 magnetization 0.0021033 augmentation part 200.1708200 magnetization -0.0035229 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.218332 electrons x Angstroem Tr[quadrupol] -14398.580873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction 19.570024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62454E-02 rms(broyden)= 0.62452E-02 rms(prec ) = 0.86402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 18.6217 9.4616 2.6733 2.6733 2.2450 2.2450 1.6857 1.6857 1.1659 1.1659 1.1646 1.1646 0.8134 0.8134 0.9434 0.8200 0.6247 0.6247 0.6290 0.6290 0.4628 0.4628 0.0923 0.4049 0.3764 0.3556 0.1689 0.1660 0.1766 0.3410 0.1943 0.1996 0.2124 0.3123 0.3123 0.2956 0.2845 0.2702 0.2524 0.2440 0.2404 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.22081672 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399814.86668958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12278973 PAW double counting = 61965.52586683 -60344.90231837 entropy T*S EENTRO = 0.00199332 eigenvalues EBANDS = -2639.22618736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54010802 eV energy without entropy = -417.54210133 energy(sigma->0) = -417.54077245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8819 total energy-change (2. order) :-0.3421645E-02 (-0.6661859E-05) number of electron 674.0000012 magnetization -0.0270843 augmentation part 200.1709677 magnetization -0.0250542 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.208810 electrons x Angstroem Tr[quadrupol] -14398.705557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction 19.339549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24632E-02 rms(broyden)= 0.24627E-02 rms(prec ) = 0.31119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 18.7440 9.6399 3.1775 2.6557 2.2287 2.2287 1.7447 1.7447 1.2296 1.2296 1.1657 1.1657 1.0098 0.7943 0.7943 0.7898 0.7898 0.6312 0.6312 0.5977 0.5977 0.4844 0.0864 0.4111 0.3884 0.3788 0.3560 0.1688 0.1660 0.1768 0.1940 0.1996 0.2114 0.3207 0.3142 0.3049 0.2960 0.2789 0.2702 0.2523 0.2432 0.2418 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99046070 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399816.98346394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12131246 PAW double counting = 61965.38627042 -60344.76787212 entropy T*S EENTRO = 0.00204770 eigenvalues EBANDS = -2636.87590557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54352966 eV energy without entropy = -417.54557736 energy(sigma->0) = -417.54421223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7841 total energy-change (2. order) :-0.1182353E-02 (-0.3289477E-05) number of electron 674.0000012 magnetization -0.0349957 augmentation part 200.1710978 magnetization -0.0266031 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.203138 electrons x Angstroem Tr[quadrupol] -14398.483349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction 13.359407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22050E-02 rms(broyden)= 0.22048E-02 rms(prec ) = 0.24696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 18.7355 9.8983 3.4676 2.5671 2.2224 2.2224 1.7558 1.7558 1.2375 1.2375 1.2112 1.2112 0.8019 0.8019 0.9496 0.9496 0.8660 0.6397 0.6397 0.5914 0.5914 0.5101 0.0846 0.4476 0.4098 0.3796 0.3796 0.1660 0.1688 0.1767 0.1940 0.1996 0.2107 0.3565 0.3157 0.3157 0.3048 0.2960 0.2758 0.2702 0.2523 0.2429 0.2417 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.01038736 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399818.24930028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12196232 PAW double counting = 61965.51174544 -60344.89730051 entropy T*S EENTRO = 0.00205620 eigenvalues EBANDS = -2629.62788324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54471201 eV energy without entropy = -417.54676822 energy(sigma->0) = -417.54539741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7133 total energy-change (2. order) :-0.7445406E-03 (-0.1863995E-05) number of electron 674.0000012 magnetization -0.0261743 augmentation part 200.1711306 magnetization -0.0159951 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.200358 electrons x Angstroem Tr[quadrupol] -14398.384740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction 10.785370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21064E-02 rms(broyden)= 0.21063E-02 rms(prec ) = 0.24669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 13.8787 7.5722 3.3689 2.6054 2.0852 2.0852 1.4822 1.4822 1.1895 1.1895 0.9700 0.9700 0.7485 0.7485 0.8082 0.8082 0.6239 0.6239 0.6316 0.5388 0.5388 0.0788 0.3874 0.3709 0.3609 0.1660 0.1689 0.1766 0.1937 0.3399 0.3173 0.2985 0.2985 0.2788 0.2714 0.2700 0.2338 0.2442 0.2392 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.43638357 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399818.78818369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12243617 PAW double counting = 61965.74748104 -60345.13486762 entropy T*S EENTRO = 0.00204306 eigenvalues EBANDS = -2626.51436979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54545655 eV energy without entropy = -417.54749962 energy(sigma->0) = -417.54613758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7275 total energy-change (2. order) :-0.8142048E-03 (-0.2158676E-05) number of electron 674.0000012 magnetization -0.0195876 augmentation part 200.1712662 magnetization -0.0115169 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.198177 electrons x Angstroem Tr[quadrupol] -14398.468106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction 11.850539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11946E-02 rms(broyden)= 0.11944E-02 rms(prec ) = 0.12693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 13.8758 7.9205 3.7087 2.5937 2.1826 2.1826 1.5060 1.5060 1.2076 1.2076 1.1717 0.7785 0.7785 0.8354 0.8354 0.7381 0.7381 0.6571 0.6571 0.0739 0.5230 0.5230 0.5171 0.1660 0.1688 0.1764 0.3815 0.3625 0.3625 0.1938 0.3195 0.3124 0.2986 0.2986 0.2778 0.2715 0.2699 0.2331 0.2392 0.2418 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.50157787 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399819.35174467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12302142 PAW double counting = 61966.03935460 -60345.42800365 entropy T*S EENTRO = 0.00204417 eigenvalues EBANDS = -2627.01614118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54627076 eV energy without entropy = -417.54831493 energy(sigma->0) = -417.54695215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.4657669E-03 (-0.9806728E-06) number of electron 674.0000012 magnetization -0.0102140 augmentation part 200.1711530 magnetization -0.0041420 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.196645 electrons x Angstroem Tr[quadrupol] -14398.517772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001131 eV added-field ion interaction 12.345649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02 rms(prec ) = 0.19927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 13.8668 8.2418 3.7689 2.5944 2.2362 2.2362 1.4748 1.4748 1.2223 1.2223 1.1607 0.9444 0.9444 0.7445 0.7445 0.7665 0.7665 0.0573 0.6475 0.6475 0.6247 0.5213 0.5213 0.4067 0.3803 0.1660 0.1687 0.1748 0.3623 0.1939 0.3419 0.3179 0.2328 0.2390 0.2445 0.2420 0.3048 0.2999 0.2775 0.2739 0.2739 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99670567 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399819.80692454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12376323 PAW double counting = 61966.31028888 -60345.70014091 entropy T*S EENTRO = 0.00203525 eigenvalues EBANDS = -2627.05608479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54673653 eV energy without entropy = -417.54877177 energy(sigma->0) = -417.54741494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5572 total energy-change (2. order) :-0.1076840E-03 (-0.3313701E-06) number of electron 674.0000012 magnetization -0.0088262 augmentation part 200.1709867 magnetization -0.0054696 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.195842 electrons x Angstroem Tr[quadrupol] -14398.553901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 12.879558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86446E-03 rms(broyden)= 0.86420E-03 rms(prec ) = 0.10964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 13.8536 8.4373 3.8655 2.6010 2.2516 2.2516 1.4940 1.4940 1.3882 1.3882 1.1485 0.9872 0.9872 0.7604 0.7604 0.7505 0.7505 0.6570 0.6570 0.6743 0.0618 0.5218 0.5218 0.5107 0.3860 0.1688 0.1660 0.1758 0.1937 0.3640 0.3575 0.3384 0.3179 0.2315 0.2389 0.2443 0.2416 0.3034 0.2958 0.2814 0.2613 0.2699 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.53062316 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.00271218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12434255 PAW double counting = 61966.35925692 -60345.74881497 entropy T*S EENTRO = 0.00203035 eigenvalues EBANDS = -2627.39519073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54684421 eV energy without entropy = -417.54887456 energy(sigma->0) = -417.54752099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) :-0.8851211E-04 (-0.1298044E-06) number of electron 674.0000012 magnetization -0.0049350 augmentation part 200.1710427 magnetization -0.0022034 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.195101 electrons x Angstroem Tr[quadrupol] -14398.559219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001114 eV added-field ion interaction 12.830851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54094E-03 rms(broyden)= 0.54053E-03 rms(prec ) = 0.58530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 13.8660 8.8870 3.8510 2.5695 2.3025 2.3025 1.5235 1.5235 1.5481 1.5481 1.1135 0.9881 0.9881 0.7875 0.7875 0.7510 0.7510 0.6786 0.6786 0.6833 0.6833 0.0618 0.5112 0.5112 0.4087 0.3827 0.1660 0.1688 0.1759 0.1937 0.3599 0.3480 0.3184 0.3052 0.3052 0.2971 0.2306 0.2819 0.2733 0.2693 0.2581 0.2388 0.2438 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.48192534 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.12466791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12435442 PAW double counting = 61966.25480936 -60345.64408038 entropy T*S EENTRO = 0.00203025 eigenvalues EBANDS = -2627.22492449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54693272 eV energy without entropy = -417.54896297 energy(sigma->0) = -417.54760947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4337 total energy-change (2. order) :-0.1655820E-03 (-0.1859216E-06) number of electron 674.0000012 magnetization -0.0013365 augmentation part 200.1711115 magnetization 0.0003137 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.194553 electrons x Angstroem Tr[quadrupol] -14398.562326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction 12.794833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44116E-03 rms(broyden)= 0.44068E-03 rms(prec ) = 0.53853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 10.3778 8.3858 3.4508 2.3556 2.3556 1.5425 1.5425 1.5011 1.0348 1.0348 1.0568 1.0568 0.7252 0.7252 0.9417 0.8888 0.7875 0.6866 0.6163 0.0400 0.5184 0.4617 0.4617 0.3898 0.1659 0.1686 0.1938 0.3645 0.3506 0.3191 0.3086 0.3063 0.2278 0.2397 0.2409 0.2494 0.2494 0.2694 0.2755 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44591286 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.19075839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12419219 PAW double counting = 61966.17575801 -60345.56450604 entropy T*S EENTRO = 0.00203223 eigenvalues EBANDS = -2627.12334985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54709830 eV energy without entropy = -417.54913054 energy(sigma->0) = -417.54777571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3547 total energy-change (2. order) :-0.3200569E-04 (-0.9403899E-07) number of electron 674.0000012 magnetization 0.0005496 augmentation part 200.1710677 magnetization 0.0013947 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.194192 electrons x Angstroem Tr[quadrupol] -14398.537704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001103 eV added-field ion interaction 12.191689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39814E-03 rms(broyden)= 0.39763E-03 rms(prec ) = 0.51403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 10.2938 8.5660 3.4701 2.4752 2.2282 1.7398 1.5445 1.5445 1.0336 1.0336 1.1699 1.1699 0.7261 0.7261 0.8765 0.8765 0.8157 0.6951 0.6090 0.5846 0.0396 0.4616 0.4616 0.3896 0.1660 0.1685 0.3642 0.3517 0.1939 0.3218 0.3092 0.3044 0.2280 0.2765 0.2765 0.2698 0.2637 0.2499 0.2488 0.2411 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84277370 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.30806419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12449155 PAW double counting = 61966.18769344 -60345.57604600 entropy T*S EENTRO = 0.00203715 eigenvalues EBANDS = -2626.40363665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54713031 eV energy without entropy = -417.54916746 energy(sigma->0) = -417.54780936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.5307439E-04 (-0.7509094E-07) number of electron 674.0000012 magnetization 0.0020156 augmentation part 200.1710507 magnetization 0.0023151 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.193921 electrons x Angstroem Tr[quadrupol] -14398.541127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001100 eV added-field ion interaction 12.174662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30600E-03 rms(broyden)= 0.30533E-03 rms(prec ) = 0.39824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 10.0371 8.8554 3.4232 2.8382 2.0878 2.0878 1.5412 1.5412 1.0669 1.0669 1.2177 1.2177 0.7243 0.7243 0.8753 0.8753 0.8181 0.7006 0.6205 0.6205 0.0394 0.5216 0.4428 0.4428 0.3888 0.3689 0.1660 0.1685 0.3485 0.1922 0.1964 0.3192 0.3093 0.3061 0.2288 0.2769 0.2739 0.2688 0.2517 0.2501 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.82574903 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.38050169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12456766 PAW double counting = 61966.15179924 -60345.53979107 entropy T*S EENTRO = 0.00202971 eigenvalues EBANDS = -2626.31465696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54718338 eV energy without entropy = -417.54921310 energy(sigma->0) = -417.54785995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.4850001E-04 (-0.6728077E-07) number of electron 674.0000012 magnetization 0.0003570 augmentation part 200.1710162 magnetization 0.0002331 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.193623 electrons x Angstroem Tr[quadrupol] -14398.544800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction 12.155949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26791E-03 rms(broyden)= 0.26715E-03 rms(prec ) = 0.35223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 10.0267 8.9499 3.4121 3.0962 2.1737 2.1737 1.6221 1.0841 1.0841 1.3562 1.3562 1.0623 1.0623 0.7244 0.7244 0.8760 0.8760 0.7660 0.6799 0.6153 0.5948 0.0424 0.4514 0.4514 0.3926 0.3736 0.1660 0.1680 0.1794 0.3540 0.1936 0.3262 0.3262 0.3093 0.3037 0.2289 0.2766 0.2724 0.2693 0.2413 0.2413 0.2499 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.80704014 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.45707142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12464898 PAW double counting = 61966.10737760 -60345.49495028 entropy T*S EENTRO = 0.00203375 eigenvalues EBANDS = -2626.21993135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54723188 eV energy without entropy = -417.54926564 energy(sigma->0) = -417.54790980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4934008E-04 (-0.4782537E-07) number of electron 674.0000012 magnetization -0.0022022 augmentation part 200.1710264 magnetization -0.0020690 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.193141 electrons x Angstroem Tr[quadrupol] -14398.665843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction 14.430710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27733E-03 rms(broyden)= 0.27660E-03 rms(prec ) = 0.39358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 10.0591 9.2456 3.9683 3.1658 2.2517 2.2517 1.6003 1.6003 1.4148 1.0372 1.0372 1.0888 1.0888 0.7216 0.7216 0.8765 0.8378 0.8378 0.6899 0.6117 0.6117 0.0400 0.5330 0.4532 0.4532 0.3899 0.3649 0.1679 0.1660 0.1781 0.1937 0.3454 0.3241 0.2219 0.3100 0.2994 0.3004 0.2753 0.2730 0.2638 0.2494 0.2494 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08180673 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.53411481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12466814 PAW double counting = 61966.05577822 -60345.44326262 entropy T*S EENTRO = 0.00203235 eigenvalues EBANDS = -2628.41780993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54728122 eV energy without entropy = -417.54931358 energy(sigma->0) = -417.54795867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.2958116E-04 (-0.3617419E-07) number of electron 674.0000012 magnetization -0.0007530 augmentation part 200.1710475 magnetization -0.0000754 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.192869 electrons x Angstroem Tr[quadrupol] -14398.726965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001088 eV added-field ion interaction 15.561311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23531E-03 rms(broyden)= 0.23445E-03 rms(prec ) = 0.31771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 10.1270 7.2635 4.0347 3.0812 2.2111 2.2111 1.6469 1.4202 1.1684 1.1684 0.9531 0.9531 0.7655 0.7655 0.6477 0.6477 0.7250 0.0345 0.6533 0.5229 0.5229 0.5052 0.1680 0.1659 0.1811 0.3984 0.3669 0.3669 0.3402 0.3402 0.2225 0.3078 0.2332 0.2903 0.2431 0.2551 0.2551 0.2640 0.2780 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.21241060 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.58259098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12464046 PAW double counting = 61966.03268266 -60345.42024455 entropy T*S EENTRO = 0.00203347 eigenvalues EBANDS = -2629.49986315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54731080 eV energy without entropy = -417.54934427 energy(sigma->0) = -417.54798863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2518 total energy-change (2. order) :-0.3337729E-05 (-0.1692787E-07) number of electron 674.0000012 magnetization -0.0007530 augmentation part 200.1710475 magnetization -0.0000754 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.192739 electrons x Angstroem Tr[quadrupol] -14398.757649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001087 eV added-field ion interaction 16.125838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.77693880 Ewald energy TEWEN = 349985.63298738 -Hartree energ DENC = -399820.62175660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12474184 PAW double counting = 61966.04507503 -60345.43268984 entropy T*S EENTRO = 0.00203319 eigenvalues EBANDS = -2630.02527724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54731414 eV energy without entropy = -417.54934733 energy(sigma->0) = -417.54799187 -------------------------------------------------------------------------------------------------------- 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 -74.0112 2 -74.0091 3 -74.0126 4 -74.0062 5 -74.0083 6 -73.9899 7 -74.0080 8 -74.0081 9 -73.9901 10 -74.0059 11 -74.0069 12 -74.0064 13 -73.9907 14 -74.0039 15 -74.0060 16 -73.9916 17 -74.5172 18 -74.5109 19 -74.5192 20 -74.5037 21 -74.5147 22 -74.5051 23 -74.5116 24 -74.4836 25 -74.5176 26 -74.5209 27 -74.5048 28 -74.4893 29 -74.5317 30 -74.5241 31 -74.4849 32 -74.5264 33 -74.4905 34 -74.4791 35 -74.5062 36 -74.4920 37 -74.4878 38 -74.4942 39 -74.4950 40 -74.4883 41 -74.4918 42 -74.5014 43 -74.4992 44 -74.4953 45 -74.4939 46 -74.4990 47 -74.4959 48 -74.4864 49 -74.0401 50 -73.9625 51 -74.2853 52 -73.9711 53 -73.9712 54 -73.9892 55 -73.9654 56 -74.0030 57 -73.9644 58 -73.9683 59 -73.9843 60 -73.9975 61 -73.9987 62 -73.9827 63 -74.0060 64 -73.9973 65 -41.3688 66 -41.1856 67 -40.0686 68 -40.7544 69 -78.0100 70 -77.2850 71 -75.8941 72 -75.9817 73 -94.2713 E-fermi : -0.3276 XC(G=0): -5.1569 alpha+bet : -5.3599 Fermi energy: -0.3276127449 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9934 1.00000 2 -22.4105 1.00000 3 -21.6390 1.00000 4 -20.3690 1.00000 5 -10.3237 1.00000 6 -10.0534 1.00000 7 -9.9465 1.00000 8 -9.6410 1.00000 9 -8.5937 1.00000 10 -8.1165 1.00000 11 -8.1114 1.00000 12 -8.1096 1.00000 13 -8.1065 1.00000 14 -8.1005 1.00000 15 -8.0995 1.00000 16 -7.6634 1.00000 17 -7.4612 1.00000 18 -7.4161 1.00000 19 -7.1902 1.00000 20 -7.1762 1.00000 21 -7.1727 1.00000 22 -7.0874 1.00000 23 -7.0340 1.00000 24 -7.0309 1.00000 25 -7.0296 1.00000 26 -7.0227 1.00000 27 -7.0216 1.00000 28 -7.0195 1.00000 29 -7.0177 1.00000 30 -7.0164 1.00000 31 -6.7870 1.00000 32 -6.5714 1.00000 33 -6.5683 1.00000 34 -6.5585 1.00000 35 -6.2817 1.00000 36 -6.2741 1.00000 37 -6.2733 1.00000 38 -6.2672 1.00000 39 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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) -37.66423 E6 (eV) : -19.9015 E8 (eV) : -17.7627 % 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 385604.63550384830.69252************ -219.91409 307.80360 159.95750 Hartree395742.54088395138.22246************ -92.05619 207.65485 185.63095 E(xc) -2991.21327 -2991.91196 -3010.72575 -0.52245 0.37781 -0.18243 Local ************************799330.34454 284.69821 -508.67906 -355.05972 n-local 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-.148E+01 -.183E-04 -.125E-03 0.138E-02 ----------------------------------------------------------------------------------------------- -.161E+02 0.176E+01 0.317E+02 0.284E-13 0.227E-12 0.227E-11 0.161E+02 -.176E+01 -.314E+02 -.590E-03 -.407E-03 -.321E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07961 6.39833 29.04918 -0.005672 0.005380 -0.157100 9.69407 8.79818 29.04857 -0.000626 -0.003571 -0.156898 8.30854 6.39843 29.04893 0.003829 0.005165 -0.157545 6.92230 8.79883 29.04735 -0.001641 0.003187 -0.182918 12.46570 3.99755 29.05100 -0.007924 -0.002797 -0.149214 11.07967 1.59748 29.04863 -0.017542 -0.004813 -0.182867 9.69424 3.99748 29.04806 -0.001892 -0.002314 -0.181524 2.76483 1.59763 29.05141 -0.007837 -0.000534 -0.152325 15.23713 8.79915 29.04742 -0.002073 0.018360 -0.176092 13.85120 6.39829 29.04959 -0.003911 0.012235 -0.151247 12.46568 8.79843 29.04801 0.000267 0.003824 -0.178303 5.53628 6.39847 29.04869 0.001549 0.010141 -0.152009 8.30863 1.59685 29.04839 0.014180 -0.005170 -0.182205 6.92243 3.99735 29.04863 0.008279 -0.000522 -0.150326 5.53638 1.59694 29.05060 0.006816 -0.004992 -0.151775 4.15020 3.99743 29.05071 -0.001977 0.001584 -0.168315 12.46571 7.19721 2.27066 -0.004394 -0.020379 0.132223 11.08068 4.79768 2.27083 0.012109 0.006663 0.124982 9.69446 7.19764 2.27184 0.001954 -0.006693 0.167565 13.85320 4.79651 2.27546 0.038345 -0.034883 0.228184 11.07962 9.59796 2.27086 -0.015152 -0.005252 0.128515 4.15091 2.39869 2.27653 -0.018684 0.037025 0.209057 8.30928 9.59867 2.27014 0.016137 0.000517 0.118712 12.46949 2.39885 2.27460 0.068545 0.032947 0.177945 8.30866 4.79747 2.26879 0.007346 0.012925 0.116500 6.92288 7.19827 2.26875 0.012443 -0.000922 0.121874 5.53570 4.79688 2.27177 -0.043570 -0.025587 0.192737 15.23742 7.19646 2.26963 -0.000585 -0.059752 0.149177 9.69517 2.39684 2.27046 0.018478 -0.022721 0.122851 13.85193 9.59887 2.27022 0.013926 0.009888 0.122663 6.92067 2.39771 2.27095 -0.049973 0.016821 0.143180 16.62396 9.59973 2.26892 0.000270 0.011892 0.113108 5.52692 3.19584 4.54124 -0.006134 0.000311 0.010596 4.15286 5.58738 4.54481 0.001698 0.001676 0.018790 2.77882 3.19978 4.55979 0.004610 0.004904 0.026249 12.46610 5.59365 4.52958 0.002099 -0.001841 0.031303 6.92764 0.79397 4.52313 0.000636 0.006450 0.028215 11.08428 7.99336 4.52657 0.005834 0.006657 0.022602 4.15166 0.78847 4.52821 0.001050 0.007870 0.032265 13.85681 7.99537 4.52038 0.001752 0.001354 0.029627 9.69608 5.58992 4.52898 0.001533 -0.005759 0.019311 8.31468 3.18633 4.51486 -0.002437 0.000611 0.029967 6.92755 5.59829 4.51933 -0.004713 -0.004486 0.031092 11.08596 3.19000 4.52288 -0.002908 0.000923 0.033236 8.30874 7.99434 4.52626 -0.005242 0.004552 0.024597 1.37992 0.79561 4.52282 -0.002172 0.003509 0.026470 5.53528 7.99926 4.51616 -0.003625 -0.001058 0.031649 9.69719 0.79265 4.53174 0.000638 0.004372 0.023338 6.94578 3.98482 6.78067 0.007248 0.006364 -0.016004 5.54708 1.56456 6.82064 -0.004533 0.019213 -0.000846 4.14729 3.98324 6.89071 0.014286 -0.010006 -0.083903 8.31514 1.58267 6.83806 -0.001822 0.012029 -0.006171 5.55135 6.40933 6.81085 -0.002965 -0.022657 0.009818 15.24105 8.79039 6.83081 0.002110 0.007658 -0.019052 13.84297 6.40460 6.82338 0.005841 -0.008564 -0.006142 12.47076 8.78644 6.82928 -0.002401 0.001640 -0.019145 2.75929 1.56601 6.82621 0.005890 0.013219 -0.002023 12.44722 3.98916 6.82884 0.011676 -0.001055 -0.010315 11.08199 1.58551 6.83238 -0.008584 -0.001365 -0.013519 9.70192 3.98610 6.83175 -0.019355 0.005305 -0.005413 9.69787 8.78139 6.83092 -0.004650 0.001644 -0.018874 8.31744 6.39065 6.83865 -0.016120 -0.016778 0.013222 6.92613 8.78736 6.82746 0.000081 -0.002015 -0.020571 11.07968 6.38912 6.83322 -0.002803 0.001144 -0.019289 7.31734 3.40728 9.53818 0.085572 -0.125014 -0.074550 7.29117 4.92499 9.22406 0.194548 0.299358 -0.352726 5.20598 4.18171 9.37798 -0.102685 -0.005848 -0.088491 3.84784 5.00040 9.30945 -0.026164 -0.000981 0.039365 6.83248 4.23318 9.74885 -0.458895 -0.092039 -1.073970 4.23469 4.11808 9.13837 -0.156264 -0.037086 0.005331 8.53185 4.43793 11.73815 0.394832 0.398040 0.195784 6.46098 5.69469 12.42769 0.377018 0.029938 -0.500294 7.09665 4.48228 11.92735 -0.325502 -0.489843 1.909858 ----------------------------------------------------------------------------------- total drift: 0.001022 0.000708 -0.002792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2115435237 eV energy without entropy= -455.2135767137 energy(sigma->0) = -455.21222125 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.217 7.203 7.796 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.217 7.203 7.796 9 0.376 0.216 7.206 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.366 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.841 24 0.366 0.275 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 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.831 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.378 0.223 7.215 7.817 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 1.151 0.618 0.351 2.120 66 1.150 0.634 0.351 2.135 67 1.138 0.708 0.336 2.182 68 1.167 0.623 0.349 2.139 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.622 0.000 0.777 73 0.524 0.691 0.114 1.330 -------------------------------------------------- tot 29.45 21.51 462.35 513.31 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): 6425.143 User time (sec): 5070.974 System time (sec): 1354.170 Elapsed time (sec): 6437.782 Maximum memory used (kb): 219112. Average memory used (kb): N/A Minor page faults: 237012 Major page faults: 0 Voluntary context switches: 3886